From 34a12c966f797415394948a1521ad37f17ed1765 Mon Sep 17 00:00:00 2001 From: Lionel Date: Wed, 15 Nov 2023 14:27:52 +0100 Subject: [PATCH 001/249] solve issues related to dummy and optional arguments in evaluate_pao and PAO_or interface --- src/PAO_grid_transform_module.f90 | 10 ++++------ src/exx_evalpao.f90 | 9 ++++++--- src/ol_ang_coeff_subs.f90 | 6 ++++-- 3 files changed, 14 insertions(+), 11 deletions(-) diff --git a/src/PAO_grid_transform_module.f90 b/src/PAO_grid_transform_module.f90 index 6427f88c8..0d95148cc 100644 --- a/src/PAO_grid_transform_module.f90 +++ b/src/PAO_grid_transform_module.f90 @@ -96,6 +96,8 @@ module PAO_grid_transform_module !! 2023/08/23 11:20 tkoskela !! Added OMP threading, merged single_PAO_to_grad and single_PAO_to_grid into !! single subroutine PAO_or_gradPAO_to_grid +!! 2023/11/15 11:20 lionel +!! Added optional argument sys to evaluate_pao interface !! SOURCE !! subroutine PAO_or_gradPAO_to_grid(pao_fns, evaluate, direction) @@ -143,11 +145,12 @@ subroutine PAO_or_gradPAO_to_grid(pao_fns, evaluate, direction) ! Interface to return a value val given arguments ! direction,species,l,acz,m,x,y,z. Implemented by ! evaluate_pao() and pao_elem_derivative_2(). - subroutine evaluate(direction,species,l,acz,m,x,y,z,val) + subroutine evaluate(direction,species,l,acz,m,x,y,z,val,sys) use datatypes, only: double integer, intent(in) :: species,l,acz,m integer, intent(in) :: direction real(kind=double), intent(in) :: x,y,z + logical, intent(in), optional :: sys real(kind=double), intent(out) :: val end subroutine evaluate end interface @@ -252,11 +255,6 @@ end subroutine evaluate enddo parts_loop_omp enddo blocks_loop_omp !$omp end parallel do -<<<<<<< HEAD ->>>>>>> develop -======= - ->>>>>>> develop call my_barrier() call start_timer(tmr_std_allocation) deallocate(ip_store,x_store,y_store,z_store,r_store,offset_position) diff --git a/src/exx_evalpao.f90 b/src/exx_evalpao.f90 index f06f2203b..768c3eeb4 100644 --- a/src/exx_evalpao.f90 +++ b/src/exx_evalpao.f90 @@ -18,7 +18,9 @@ module exx_evalpao !! 2019/01/23 11:20 lionel !! pao on grid are now evaluated from evaluate_pao in ol_ang_coeff_subs.f90 !! Cartesian system is preferred in this case (faster) cf. exx_cartesian = T/F - +!! 2023/15/23 14:03 lionel +!! Added dummy argument to evaluate_pao +!! subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_int,rst) use numbers, only: zero, one, two, three, four, five, six, fifteen, sixteen @@ -68,7 +70,8 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i real(double) :: xj1, xj2, a, b, c, d, del_r, alpha real(double) :: a_table, b_table, c_table, d_table - + integer :: i_dummy = 0 + ! << Called subroutine variables >> real(double) :: pao_val, y_val @@ -181,7 +184,7 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i pao_val = zero y_val = zero - call evaluate_pao(spec,l1,acz,m1,x,y,z,pao_val,exx_cartesian) + call evaluate_pao(i_dummy,spec,l1,acz,m1,x,y,z,pao_val,exx_cartesian) ! Put pao_val directly into phi_on_grid ! (only for primitive PAOs and not for blips) diff --git a/src/ol_ang_coeff_subs.f90 b/src/ol_ang_coeff_subs.f90 index 3788db4f0..57424d799 100644 --- a/src/ol_ang_coeff_subs.f90 +++ b/src/ol_ang_coeff_subs.f90 @@ -998,10 +998,11 @@ end subroutine pp_elem !! CREATION DATE !! 30/09/03 !! MODIFICATION HISTORY -!! +!! 2023/11/15 lionel +!! Added dummy argument to satisfy interface in PAO_grid_transform_module !! SOURCE !! - subroutine pao_elem_derivative_2(i_vector,spec,l,nzeta,m,x_i,y_i,z_i,drvtv_val) + subroutine pao_elem_derivative_2(i_vector,spec,l,nzeta,m,x_i,y_i,z_i,drvtv_val,sys_dummy) use datatypes use numbers @@ -1011,6 +1012,7 @@ subroutine pao_elem_derivative_2(i_vector,spec,l,nzeta,m,x_i,y_i,z_i,drvtv_val) !RC 09/11/03 using (now debugged) routine pp_elem_derivative (see ! above) as template for this sbrt pao_elem_derivative real(double), intent(in) :: x_i,y_i,z_i + logical, intent(in), optional :: sys_dummy real(double), intent(out) :: drvtv_val integer, intent(in) :: i_vector, l, m, spec, nzeta integer :: n1,n2 From c463b07199c2093342f14a9561bb31c1a8a6f8a0 Mon Sep 17 00:00:00 2001 From: Lionel Date: Thu, 16 Nov 2023 17:40:35 +0100 Subject: [PATCH 002/249] modify printing of EXX memoru usage --- src/exx_kernel_default.f90 | 8 +------- src/exx_module.f90 | 4 +--- src/memory_module.f90 | 4 ++-- 3 files changed, 4 insertions(+), 12 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 321acd65f..bd0c4ca2c 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -835,13 +835,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) deallocate(kernel) end if ! - !if (inode == ionode) then - call write_mem_use(unit_memory_write,area_exx) - !end if - ! - !call start_timer(tmr_std_exx_barrier) - !call my_barrier() - !call stop_timer(tmr_std_exx_barrier,.true.) + if ( iprint_exx > 3 ) call write_mem_use(unit_memory_write,area_exx) ! call stop_timer(tmr_std_exx,.true.) ! diff --git a/src/exx_module.f90 b/src/exx_module.f90 index b9c7a6117..0a688d5eb 100644 --- a/src/exx_module.f90 +++ b/src/exx_module.f90 @@ -278,9 +278,7 @@ subroutine finalise_exx( scheme ) deallocate(kernel) end if ! - !if (inode == ionode) then - call write_mem_use(unit_memory_write,area_exx) - !end if + if (inode == ionode) call write_mem_use(unit_memory_write,area_exx) ! call start_timer(tmr_std_exx_barrier) call my_barrier() diff --git a/src/memory_module.f90 b/src/memory_module.f90 index 5c65ae0d9..51498657e 100644 --- a/src/memory_module.f90 +++ b/src/memory_module.f90 @@ -223,8 +223,8 @@ subroutine write_mem_use(lun, area) if (present(lun).and.present(area)) then write(lun,'(4x,"Max mem use for area ",i4," is ",f10.3," ",a2)') & area,real(max_alloc_area(area))*mem_conv,mem_units(m_units) - write(io_lun,'(4x,"Max mem use for area ",i4," is ",f10.3," ",a2)') & - area,real(max_alloc_area(area))*mem_conv,mem_units(m_units) + !write(io_lun,'(4x,"Max mem use for area ",i4," is ",f10.3," ",a2)') & + ! area,real(max_alloc_area(area))*mem_conv,mem_units(m_units) else if(inode==ionode) then if(iprint>2) then From cd2a4e9b292c4db94dc03aac020fa1ab9d99f7be Mon Sep 17 00:00:00 2001 From: Lionel Date: Fri, 17 Nov 2023 14:10:27 +0100 Subject: [PATCH 003/249] polish EXX ouptput --- src/H_matrix_module.f90 | 16 ++++++++-------- src/exx_kernel_default.f90 | 35 +++++++++++++++++++++++------------ 2 files changed, 31 insertions(+), 20 deletions(-) diff --git a/src/H_matrix_module.f90 b/src/H_matrix_module.f90 index c99f0fb21..a8dcc27ad 100644 --- a/src/H_matrix_module.f90 +++ b/src/H_matrix_module.f90 @@ -378,7 +378,7 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & ! if ( exx_niter == 1 .and. exx_scheme /= 3 ) then ! - if (inode == ionode .and. iprint_exx > 2) & + if (inode == ionode .and. iprint_exx > 3) & write (io_lun, *) 'EXX: setting get_X_matrix' ! call get_X_params(backtrace_level) @@ -386,7 +386,7 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & ! For first H building use pure DFT since we need K to get X ! (X is the exchange matrix) ! - if (inode == ionode .and. iprint_exx > 2) & + if (inode == ionode .and. iprint_exx > 3) & write (io_lun, *) 'EXX: first guess from DFT' ! else if ( exx_niter == 1 .and. exx_scheme == 3 ) then @@ -400,8 +400,8 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & ! ! first call to compute and store ERIs (no need K here) do spin = 1, nspin - if (inode == ionode .and. iprint_exx > 2) & - write (io_lun, *) 'EXX: compute and store ERIs', print_exxspin(spin) + if (inode == ionode .and. iprint_exx > 3) & + write (io_lun, *) 'EXX: compute and store ERIs ', print_exxspin(spin) call get_X_matrix(spin, exx_scheme, exx_store_eris, exx_niter, backtrace_level) end do ! @@ -414,16 +414,16 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & !call exx_global_write() ! do spin = 1, nspin - if (inode == ionode .and. iprint_exx > 3) & - write (io_lun, *) 'EXX: doing get_X_matrix: ', print_exxspin(spin) + !if (inode == ionode .and. iprint_exx > 3) & + !write (io_lun, *) 'EXX: doing get_X_matrix: ', print_exxspin(spin) call get_X_matrix(spin, exx_scheme, exx_store_eris, exx_niter, backtrace_level) end do ! !if (inode == ionode .and. iprint_exx > 3) & !write (io_lun, *) 'EXX: done get_X_matrix' do spin = 1, nspin - if (inode == ionode .and. iprint_exx > 3) & - write (io_lun, *) 'EXX: done get_X_matrix: ', print_exxspin(spin) + !if (inode == ionode .and. iprint_exx > 3) & + !write (io_lun, *) 'EXX: done get_X_matrix: ', print_exxspin(spin) call matrix_sum(one, matHatomf(spin),-exx_alpha*half, matXatomf(spin)) end do ! diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index bd0c4ca2c..378dea8bc 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -557,7 +557,8 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) ! if ( scheme == 1 ) then - if( myid==0) write(io_lun,*) 'EXX: performing CRI calculation on kpart =', kpart + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: performing CRI calculation on kpart =', kpart call m_kern_exx_cri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem,ibndimj_rem, & @@ -575,8 +576,9 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) !print*, ' mat K ', shape( mat_p(matK( exxspin ))%matrix) else if ( scheme == 2 ) then - - if( myid==0) write(io_lun,*) 'EXX: performing on-the-fly ERI calculation on kpart =', kpart + + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: performing on-the-fly ERI calculation on kpart =', kpart !call cpu_time(t0_test) @@ -601,7 +603,9 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) ! get_exx = .false. ! - if( myid==0 ) write(io_lun,*) 'EXX: preparing store ERI calculation on kpart =', kpart + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: preparing store ERI calculation on kpart =', kpart + ! !if( myid==0 ) write(io_lun,*) 'EXX: rcut(Xrange) = ', rcut(Xrange) !if( myid==0 ) write(io_lun,*) 'EXX: rcut(SXrange) = ', rcut(SXrange) !if( myid==0 ) write(io_lun,*) 'EXX: rcut(Hrange) = ', rcut(Hrange) @@ -622,7 +626,8 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) lenb_rem, & mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. ) - if( myid==0 ) write(io_lun,*) 'EXX: allocate ERIs on kpart =', kpart + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: allocate ERIs on kpart =', kpart ! ! Allocate ERI arrays ! @@ -643,7 +648,8 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) ! if ( exx_filter ) then ! - if( myid==0 ) write(io_lun,*) 'EXX: setup filtering on kpart =', kpart + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: setup filtering on kpart =', kpart ! call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem,ibndimj_rem, & @@ -662,7 +668,8 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) ! should be a single call not embeded in the kpart loop... sorry for that ! call fft3_init_wrapper( 2*extent+1 ) ! - if( myid==0 ) write(io_lun,*) 'EXX: compute and store ERIs on kpart =', kpart + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: compute and store ERIs on kpart =', kpart ! ! Third call to compute and store ERIs ! @@ -697,8 +704,9 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) else ! get_exx = .true. - - if( myid==0 ) write(io_lun,*) 'EXX: use stored ERIs to get X on kpart =', kpart + + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: use stored ERIs to get X on kpart =', kpart call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem,ibndimj_rem, & @@ -716,8 +724,9 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) else if ( scheme == -1 ) then get_exx = .false. - - if( myid==0 ) write(io_lun,*) 'EXX: dummy calculation on kpart =', kpart + + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'EXX: dummy calculation on kpart =', kpart call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem,ibndimj_rem, & @@ -2075,6 +2084,7 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & at, mx_absb, mx_part, mx_iprim, lenb, lenc, & count_eris, compute_exx, filter_eris) + use global_module, only: iprint_exx use numbers, only: zero, one use matrix_module, only: matrix_halo, matrix_trans use global_module, only: area_exx @@ -2408,7 +2418,8 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do k_loop ! - print*, 'proc:', inode,'kpart:', kpart, 'nb. of ERIs:', count_eris + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & + 'kpart:', kpart, 'nb. of ERIs:', count_eris ! if ( filter_eris ) then From b0cbec285b7ec70e57c9caa551fba262ca3f33e7 Mon Sep 17 00:00:00 2001 From: Lionel Date: Fri, 17 Nov 2023 17:03:43 +0100 Subject: [PATCH 004/249] restrict EXX print output for Poisson solver --- src/exx_module.f90 | 27 ++++++++++++++------------- 1 file changed, 14 insertions(+), 13 deletions(-) diff --git a/src/exx_module.f90 b/src/exx_module.f90 index 0a688d5eb..252c98b3a 100644 --- a/src/exx_module.f90 +++ b/src/exx_module.f90 @@ -521,8 +521,8 @@ subroutine get_X_params(level) !mem_scheme = 'high' end if ! - if ( inode == ionode .and. exx_debug ) then - write(io_lun,2) ('Entering in the Hartree-Fock module') + if ( inode == ionode .and. iprint_exx > 3 ) then + write(io_lun,2) ('Entering in the EXX module') write(io_lun,41) eri_scheme write(io_lun,42) phil_scheme write(io_lun,43) alloc_scheme @@ -549,7 +549,7 @@ subroutine get_X_params(level) case('default') scheme = trim(scheme)//trim(exx_pscheme_default) - if ( inode == ionode ) then + if ( inode == ionode .and. iprint_exx > 2 ) then write(io_lun,30) solver, scheme write(io_lun,31) ('G=0 component neglected... warning: inaccurate !') end if @@ -557,7 +557,7 @@ subroutine get_X_params(level) if (ewald_alpha < very_small) then ewald_alpha = real(3.0,double) end if - if ( inode == ionode ) then + if ( inode == ionode .and. iprint_exx > 2 ) then write(io_lun,30) solver, scheme write(io_lun,32) ewald_alpha end if @@ -573,7 +573,7 @@ subroutine get_X_params(level) pulay_factor = one end if pulay_radius = pulay_factor*pulay_radius - if ( inode == ionode ) then + if ( inode == ionode .and. iprint_exx > 2 ) then write(io_lun,30) solver, scheme write(io_lun,33) pulay_factor write(io_lun,34) pulay_radius @@ -583,16 +583,17 @@ subroutine get_X_params(level) p_omega = magic_number p_omega = -log(threshold*r_int)/r_int end if - write(io_lun,30) solver, scheme - write(io_lun,35) p_omega - + if ( inode == ionode .and. iprint_exx > 2 ) then + write(io_lun,30) solver, scheme + write(io_lun,35) p_omega + end if case('gauss') - if ( inode == ionode ) then + if ( inode == ionode .and. iprint_exx > 2 ) then write(io_lun,30) solver, scheme end if case default scheme = trim(exx_pscheme_default) - if ( inode == ionode ) then + if ( inode == ionode .and. iprint_exx > 2 ) then write(io_lun,30) solver, scheme write(io_lun,31) ('WARNING: G=0 component neglected !') end if @@ -600,14 +601,14 @@ subroutine get_X_params(level) end select poisson_fftw else if (exx_psolver == 'isf') then - if ( inode == ionode ) then + if ( inode == ionode .and. iprint_exx > 2 ) then write(io_lun,30) solver, scheme write(io_lun,36) isf_order end if end if !****lat<$ - if (inode == ionode .and. iprint_exx > 2) then + if ( inode == ionode .and. iprint_exx > 3 ) then write (io_lun,50) & grid_spacing, & r_int, & @@ -632,7 +633,7 @@ subroutine get_X_params(level) !! EXX Formats start here 1 format(/1x,104a/) -2 format(1x,34a,8x,/) +2 format(4x,34a,8x,/) !! Grid settings 20 format(/25x,'Grid Settings: Cubic') From 6192c48f8b7a7f81a9eccad9d25e6a12df2e8aac Mon Sep 17 00:00:00 2001 From: Lionel Date: Fri, 17 Nov 2023 17:04:29 +0100 Subject: [PATCH 005/249] restrict print output of GTO basis for iprint > 2 --- src/read_gto_info.f90 | 108 ++++++++++++++++++++++-------------------- 1 file changed, 57 insertions(+), 51 deletions(-) diff --git a/src/read_gto_info.f90 b/src/read_gto_info.f90 index 3c3589bbf..d0ecbad1e 100644 --- a/src/read_gto_info.f90 +++ b/src/read_gto_info.f90 @@ -1,11 +1,11 @@ module read_gto_info - + use datatypes use numbers, ONLY: pi,two, one, zero - use global_module, ONLY: io_lun + use global_module, ONLY: io_lun, iprint use timer_stdclocks_module, & ONLY: start_timer,stop_timer,tmr_std_initialisation - + ! Modifications in: ! 1. created gto_format.f90 (cf. pao_format.f90) ! 2. pseudo_tm_info.f90/ allocate derived type gto(n_species) @@ -13,15 +13,15 @@ module read_gto_info ! 4. ionic_data.f90/ call read_gto(...) implicit none - + character(len=1), dimension(0:5), parameter :: l_name_lowercase = (/'s','p','d','f','g','h'/) character(len=1), dimension(0:5), parameter :: l_name_uppercase = (/'S','P','D','F','G','H'/) integer, parameter :: max_angmom = 5 - + contains - + subroutine read_gto_new(inode,ionode,n_species) - + use angular_coeff_routines, ONLY: re_cart_norm use numbers, ONLY: pi, four, three, one use gto_format_new, ONLY: gto @@ -58,9 +58,13 @@ subroutine read_gto_new(inode,ionode,n_species) real(double) :: tmp_occ, sph_coef(5) character(len=12), dimension(0:2) :: zeta_kind = (/'regular ','polarisation','other '/) character(len=12):: sph_name - + logical :: verbose = .false. + gto_unit = 1000 + ! setup printing output + if ( iprint > 2) verbose = .true. + call start_timer(tmr_std_initialisation) species_loop: do nsp = 1, n_species @@ -95,7 +99,7 @@ subroutine read_gto_new(inode,ionode,n_species) if (ios < 0) call cq_abort('read_gto: end error GTO data file',gto_unit) if (ios > 0) call cq_abort('read_gto: read error GTO data file',gto_unit) ! - write(io_lun,fmt='(10x,"######## read GTO for ",A2,"/n_zeta_tot =",I3," ########")') & + if (iprint > 2) write(io_lun,fmt='(10x,"######## read GTO for ",A2,"/n_zeta_tot =",I3," ########")') & gto(nsp)%label, gto(nsp)%n_zeta_tot ! end if @@ -155,7 +159,7 @@ subroutine read_gto_new(inode,ionode,n_species) ! !write(*,*) 'inode', inode, 'nsp', nsp, 'gto(nsp)%greatest_angmom', gto(nsp)%greatest_angmom !write(*,*) 'inode', inode, 'nsp', nsp, 'gto(nsp)%label', gto(nsp)%label - if ( inode == ionode) write(io_lun,fmt='(10x,"greatest angular momentum =",i4)')& + if ( inode == ionode .and. iprint > 2 ) write(io_lun,fmt='(10x,"greatest angular momentum =",i4)')& gto(nsp)%greatest_angmom ! allocate( gto(nsp)%angmom( 0:gto(nsp)%greatest_angmom ) ) @@ -223,7 +227,7 @@ subroutine read_gto_new(inode,ionode,n_species) call gcopy(gto(nsp)%angmom(l)%zeta(i)%kind) call gcopy(gto(nsp)%angmom(l)%zeta(i)%n ) ! - if ( inode == ionode) then + if ( inode == ionode .and. iprint > 2 ) then write(io_lun,fmt='(10x,">> zeta:",x,i2," / state",x,i2,A)') & i, gto(nsp)%angmom(l)%zeta(i)%n, gto(nsp)%angmom(l)%l_name write(io_lun,fmt='(10x,"occupation =",x,f4.2)') & @@ -250,7 +254,7 @@ subroutine read_gto_new(inode,ionode,n_species) if (ios < 0) call cq_abort('read_gto: end error GTO data file', gto_unit) if (ios > 0) call cq_abort('read_gto: read error GTO data file',gto_unit) ! - write(io_lun,fmt='(10x,"GTO primitive",x,i3,":",x,"a =",x,f16.10,x,"d =",x,f16.10)') & + if ( iprint > 2 ) write(io_lun,fmt='(10x,"GTO primitive",x,i3,":",x,"a =",x,f16.10,x,"d =",x,f16.10)') & j, gto(nsp)%angmom(l)%zeta(i)%a(j), gto(nsp)%angmom(l)%zeta(i)%d(j) ! end do @@ -283,7 +287,7 @@ subroutine read_gto_new(inode,ionode,n_species) call gcopy( gto(nsp)%angmom(l)%nf_gto ) call gcopy( gto(nsp)%angmom(l)%nf_sph ) ! - if (inode == ionode) write(io_lun,fmt='(10x,"number of cartesian Gaussian functions =",x,i4)') & + if (inode == ionode .and. iprint > 2 ) write(io_lun,fmt='(10x,"number of cartesian Gaussian functions =",x,i4)') & gto(nsp)%angmom(l)%nf_gto ! allocate( gto(nsp)%angmom(l)%nx( (l+1)*(l+2)/2 ) ) @@ -301,7 +305,7 @@ subroutine read_gto_new(inode,ionode,n_species) gto(nsp)%angmom(l)%nx, & gto(nsp)%angmom(l)%ny, & gto(nsp)%angmom(l)%nz, & - gto(nsp)%angmom(l)%nt ) + gto(nsp)%angmom(l)%nt, verbose ) ! end if ! @@ -315,7 +319,7 @@ subroutine read_gto_new(inode,ionode,n_species) ! end do ! - if (inode == ionode) write(io_lun,fmt='(10x,">> size of the cartesian gaussian basis set =", i4)') & + if (inode == ionode .and. iprint > 2 ) write(io_lun,fmt='(10x,">> size of the cartesian gaussian basis set =", i4)') & gto(nsp)%nsf_gto_tot ! call gcopy( gto(nsp)%nsf_gto_tot ) @@ -325,14 +329,14 @@ subroutine read_gto_new(inode,ionode,n_species) allocate( gto(nsp)%angmom(l1)%transform_sph(-l1:+l1) ) !if (inode == ionode) write(io_lun,*) l1 - if (inode == ionode) write(io_lun,fmt='(10x,"number of cartesian spherical functions =",x,i4)') & + if (inode == ionode .and. iprint > 2 ) write(io_lun,fmt='(10x,"number of cartesian spherical functions =",x,i4)') & gto(nsp)%angmom(l1)%nf_sph do m1 = -l1, +l1 if ( inode == ionode ) then - - call sph_gauss_function( inode, ionode, l1, m1, sph_size, sph_nx, sph_ny, sph_nz, sph_coef, sph_name ) + + call sph_gauss_function( inode, ionode, l1, m1, sph_size, sph_nx, sph_ny, sph_nz, sph_coef, sph_name, verbose) gto(nsp)%angmom(l1)%transform_sph(m1)%size = sph_size !write(*,*) 'nsp, l1, m1, coef 0', nsp, l1, m1, sph_coef @@ -371,7 +375,7 @@ subroutine read_gto_new(inode,ionode,n_species) end do end do ! - if (inode == ionode) write(io_lun,fmt='(10x,">> size of the cartesian spherical basis set =", i4)') & + if (inode == ionode .and. iprint > 2) write(io_lun,fmt='(10x,">> size of the cartesian spherical basis set =", i4)') & gto(nsp)%nsf_sph_tot ! !############################# @@ -598,7 +602,7 @@ end subroutine read_gto_new ! ! ! - subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) + subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name, verbose ) use GenComms, only: cq_abort @@ -607,6 +611,7 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) integer, intent(in) :: inode, ionode integer, intent(in) :: l ! angular momentum integer, intent(in) :: m ! magnetic moment + logical, intent(in) :: verbose character(len=12),intent(out) :: name integer, intent(out) :: size @@ -627,7 +632,7 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) c (1) = 1.0d0 name = 'S' ! - write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & nx(1), ny(1), nz(1), name ! case default @@ -642,7 +647,7 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) nx(1) = 0; ny(1) = 1; nz(1) = 0 c (1) = 1.0d0 name = 'P_{y}' - write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & nx(1), ny(1), nz(1), name ! case( 0) ! pz @@ -650,7 +655,7 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) nx(1) = 0; ny(1) = 0; nz(1) = 1 c (1) = 1.0d0 name = 'P_{z}' - write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & nx(1), ny(1), nz(1), name ! case(+1) ! px @@ -658,7 +663,7 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) nx(1) = 1; ny(1) = 0; nz(1) = 0 c (1) = 1.0d0 name = 'P_{x}' - write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & nx(1), ny(1), nz(1), name ! case default @@ -673,7 +678,7 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) nx(1) = 1; ny(1) = 1; nz(1) = 0 c (1) =-1.0d0 ! phase factor name = 'D_{xy}' - write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & nx(1), ny(1), nz(1), name ! case(-1) ! d_{yz} = (y*z) @@ -681,7 +686,7 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) nx(1) = 0; ny(1) = 1; nz(1) = 1 c (1) = 1.0d0 name = 'D_{yz}' - write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & nx(1), ny(1), nz(1), name ! case( 0) ! d_{z2} = (3*z*z-r*r) = (2*z*z-x*x-y*y) @@ -693,11 +698,11 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) c (2) =-1.0d0 c (3) =-1.0d0 name = 'D_{3z2-r2}' - write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & nx(1), ny(1), nz(1), c(1) - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & nx(2), ny(2), nz(2), c(2) - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & nx(3), ny(3), nz(3), c(3), name ! case(+1) ! d_{xz} = (x*z) @@ -705,7 +710,7 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) nx(1) = 1; ny(1) = 0; nz(1) = 1 c (1) = 1.0d0 name = 'D_{xz}' - write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & nx(1), ny(1), nz(1), name ! case(+2) ! d_{x2-y2} = (x*x-y*y) @@ -715,9 +720,9 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) c (1) = 1.0d0 c (2) =-1.0d0 name = 'D_{x2-y2}' - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & nx(1), ny(1), nz(1), c(1) - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & nx(2), ny(2), nz(2), c(2), name ! case default @@ -734,9 +739,9 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) c (1) = 3.0d0 c (2) =-1.0d0 name = 'F_{y(3x2-y2)}' - write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & nx(1), ny(1), nz(1), c(1) - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & nx(3), ny(3), nz(3), c(3), name ! case(-2) ! f_{xyz} = (x*y*z) @@ -744,7 +749,7 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) nx(1) = 1; ny(1) = 1; nz(1) = 1 c (1) = 1.0d0 name = 'D_{xyz}' - write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & nx(1), ny(1), nz(1), name ! case(-1) ! f_{yz2} = (4*z*z*y-y*x*x-y*y*y) @@ -756,11 +761,11 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) c (2) =-1.0d0 c (3) =-1.0d0 name = 'F_{yz2}' - write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & nx(1), ny(1), nz(1), c(1) - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & nx(2), ny(2), nz(2), c(2) - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & nx(3), ny(3), nz(3), c(3), name ! case( 0) ! f_{z3} = (2*z*z*z-3*x*x*z-3*y*y*z) @@ -772,11 +777,11 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) c (2) =-3.0d0 c (3) =-3.0d0 name = 'F_{z3}' - write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & nx(1), ny(1), nz(1), c(1) - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & nx(2), ny(2), nz(2), c(2) - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & nx(3), ny(3), nz(3), c(3), name ! case(+1) ! f_{xz2} = (4*x*z*z-x*x*x-x*y*y) @@ -788,11 +793,11 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) c (2) =-1.0d0 c (3) =-1.0d0 name = 'F_{xz2}' - write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & nx(1), ny(1), nz(1), c(1) - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & nx(2), ny(2), nz(2), c(2) - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & nx(3), ny(3), nz(3), c(3), name ! case(+2) ! f_{z(x2-y2)} = (x*x*z-y*y*z) @@ -802,9 +807,9 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) c (1) = 1.0d0 c (2) =-1.0d0 name = 'F_{z(x2-y2)}' - write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & nx(1), ny(1), nz(1), c(1) - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & nx(2), ny(2), nz(2), c(2), name ! case(+3) ! f_{x(x2-3y2)} = (x*x*x-3*x*y*y) @@ -814,9 +819,9 @@ subroutine sph_gauss_function( inode, ionode, l, m, size, nx, ny, nz, c, name ) c (1) = 1.0d0 c (2) =-3.0d0 name = 'F_{x(x2-3y2}' - write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & + if (verbose) write(io_lun,'(12x, "(nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4)') & nx(1), ny(1), nz(1), c(1) - write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & + if (verbose) write(io_lun,'(10x,"+ (nx, ny, nz) = (",I2,x,I2,x,I2,")",x,"x",x,f8.4,x,"=",x,A12)') & nx(2), ny(2), nz(2), c(2), name ! @@ -834,7 +839,7 @@ end subroutine sph_gauss_function ! ! ! - subroutine cart_gauss_function( inode, ionode, lambda, name, a, nx, ny, nz, nt ) + subroutine cart_gauss_function( inode, ionode, lambda, name, a, nx, ny, nz, nt, verbose ) implicit none @@ -842,7 +847,8 @@ subroutine cart_gauss_function( inode, ionode, lambda, name, a, nx, ny, nz, nt ) integer, intent(in) :: inode, ionode character(len=1), intent(in) :: name real(double), intent(in) :: a - + logical, intent(in) :: verbose + integer, intent(out), dimension( (lambda+1)*(lambda+2)/2 ) :: nx, ny, nz character(len=12), intent(out), dimension( (lambda+1)*(lambda+2)/2 ) :: nt character(len=12) :: charx, chary, charz @@ -888,7 +894,7 @@ subroutine cart_gauss_function( inode, ionode, lambda, name, a, nx, ny, nz, nt ) ! ny(index), & ! m ! nz(index)) ! n ! - write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & + if (verbose) write(io_lun,'(12x,"(nx, ny, nz) = (",I2,x,I2,x,I2,") =",x,A12)') & nx(index), & ny(index), & nz(index), & From b119039fd4f722e67b06772e3f434ce2adab859d Mon Sep 17 00:00:00 2001 From: Lionel Date: Fri, 17 Nov 2023 17:09:02 +0100 Subject: [PATCH 006/249] Change indentation of Simulation cell dimensions: to conform with output --- src/io_module.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/io_module.f90 b/src/io_module.f90 index c9f1231ac..36fb94f34 100644 --- a/src/io_module.f90 +++ b/src/io_module.f90 @@ -3267,7 +3267,7 @@ subroutine print_atomic_positions integer :: i if(inode==ionode) then - write(io_lun,fmt='(/6x,"Simulation cell dimensions: ",f10.4,a3," x ",f10.4,a3," x ",f10.4,a3)') & + write(io_lun,fmt='(/4x,"Simulation cell dimensions: ",f10.4,a3," x ",f10.4,a3," x ",f10.4,a3)') & r_super_x*dist_conv, d_units(dist_units), r_super_y*dist_conv, d_units(dist_units), & r_super_z*dist_conv, d_units(dist_units) if(flag_coords_xyz) then From 4a94ba694a54830c8627558cab98c3c73a5f18b4 Mon Sep 17 00:00:00 2001 From: Lionel Date: Fri, 17 Nov 2023 17:13:48 +0100 Subject: [PATCH 007/249] change intent of This calculation includes non-local pseudopotentials --- src/dimens_module.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/dimens_module.f90 b/src/dimens_module.f90 index 67f693647..3d4b4c02c 100644 --- a/src/dimens_module.f90 +++ b/src/dimens_module.f90 @@ -277,7 +277,7 @@ subroutine set_dimensions(inode, ionode,HNL_fac,non_local, n_species, non_local_ end do if(non_local.and.(inode==ionode).and.iprint_init>0) then write(io_lun,2) r_core -2 format(8x,'This calculation includes non-local pseudopotentials,'/& +2 format(9x,'This calculation includes non-local pseudopotentials,'/& 9x,'with a maximum core radius of ',f15.8) end if if (r_core-r_h>1e-4_double) then From b778da44e43b9066f4a567ebecf4a4e74973b058 Mon Sep 17 00:00:00 2001 From: Lionel Date: Fri, 17 Nov 2023 17:41:34 +0100 Subject: [PATCH 008/249] add space line befor Kpoint Gamma printoutput --- src/initial_read_module.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index 45275c537..dd1bce6ce 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -3248,7 +3248,7 @@ subroutine readDiagInfo call fdf_endblock wtk = wtk/sum else ! Force gamma point dependence - if(inode==ionode) write(io_lun,fmt='(4x,"Default k-point sampling of Gamma point only")') + if(inode==ionode) write(io_lun,fmt='(/4x,"Default k-point sampling of Gamma point only")') nkp = 1 kk(1,1) = zero kk(2,1) = zero From a430601cd7af9d90558fccf011244a7ac7629721 Mon Sep 17 00:00:00 2001 From: Lionel Date: Fri, 17 Nov 2023 17:42:38 +0100 Subject: [PATCH 009/249] intent 4x This calculation includes non-local pseudopotentials --- src/dimens_module.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/dimens_module.f90 b/src/dimens_module.f90 index 3d4b4c02c..03129252b 100644 --- a/src/dimens_module.f90 +++ b/src/dimens_module.f90 @@ -277,8 +277,8 @@ subroutine set_dimensions(inode, ionode,HNL_fac,non_local, n_species, non_local_ end do if(non_local.and.(inode==ionode).and.iprint_init>0) then write(io_lun,2) r_core -2 format(9x,'This calculation includes non-local pseudopotentials,'/& - 9x,'with a maximum core radius of ',f15.8) +2 format(4x,'This calculation includes non-local pseudopotentials,'/& + 4x,'with a maximum core radius of ',f15.8) end if if (r_core-r_h>1e-4_double) then call cq_abort('set_dimens: r_core > r_support',r_core,r_h) From 569e6fc60b602aa084531ee29e2b76c3df4ae1e3 Mon Sep 17 00:00:00 2001 From: Lionel Date: Fri, 17 Nov 2023 18:02:00 +0100 Subject: [PATCH 010/249] add dpace line after print output --- src/dimens_module.f90 | 2 +- src/initial_read_module.f90 | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/dimens_module.f90 b/src/dimens_module.f90 index 03129252b..cebc04301 100644 --- a/src/dimens_module.f90 +++ b/src/dimens_module.f90 @@ -277,7 +277,7 @@ subroutine set_dimensions(inode, ionode,HNL_fac,non_local, n_species, non_local_ end do if(non_local.and.(inode==ionode).and.iprint_init>0) then write(io_lun,2) r_core -2 format(4x,'This calculation includes non-local pseudopotentials,'/& +2 format(/4x,'This calculation includes non-local pseudopotentials,'/& 4x,'with a maximum core radius of ',f15.8) end if if (r_core-r_h>1e-4_double) then diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index dd1bce6ce..6a6f2420a 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -3287,7 +3287,7 @@ subroutine readDiagInfo else suffix = " " end if - write (io_lun,fmt='(4x,"Using a MP mesh for k-points: ", i3," x ",i3," x ",i3,a2)') & + write (io_lun,fmt='(/4x,"Using a MP mesh for k-points: ", i3," x ",i3," x ",i3,a2)') & (mp(i), i=1,3), suffix end if if (mp(1) <= 0 .OR. mp(2) <= 0 .OR. mp(3) <= 0) & From c328cb1269f1ac4bdeab89dbca3b049f242e9619 Mon Sep 17 00:00:00 2001 From: Lionel Date: Thu, 23 Nov 2023 16:28:41 +0100 Subject: [PATCH 011/249] delete usnused types in exx --- src/exx_types.f90 | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/exx_types.f90 b/src/exx_types.f90 index 7d1ac3dcc..85ed7834f 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -150,8 +150,6 @@ module exx_types !character(100) :: exx_scheme integer :: exx_mem ! reduced memory allocation - logical :: exx_phil ! on-the-fly or storage of phi_l - logical :: exx_phik ! on-the-fly or storage of phi_k logical :: exx_overlap ! compute overlap local boxes logical :: exx_alloc ! on-the-fly or global memory allocation logical :: exx_cartesian ! cartesian or spherical calculation for PAO on grid From 463ca51c4a5a02f23718bae1d404bcef31195475 Mon Sep 17 00:00:00 2001 From: Lionel Date: Thu, 23 Nov 2023 16:29:13 +0100 Subject: [PATCH 012/249] comment unused subroutines in exx_modules --- src/exx_module.f90 | 684 +++++++++++++++++++-------------------------- 1 file changed, 286 insertions(+), 398 deletions(-) diff --git a/src/exx_module.f90 b/src/exx_module.f90 index 252c98b3a..a27d1c786 100644 --- a/src/exx_module.f90 +++ b/src/exx_module.f90 @@ -34,7 +34,7 @@ !! SOURCE !! module exx_module - + use datatypes use GenComms, only: my_barrier, cq_abort, mtime use GenComms, only: inode, ionode, myid, root @@ -44,303 +44,17 @@ module exx_module use global_module, only: io_lun use exx_types, only: reckernel_3d, fftwrho3d, exx_debug use exx_io - + use fft_interface_module, only: fft3_exec_wrapper, fft3_init_wrapper - + implicit none ! Area identification integer, parameter, private :: area = 13 - + !!*** - + contains - ! - ! - subroutine initialise_exx( scheme ) - ! - use timer_stdclocks_module, only: tmr_std_exx - use global_module, only: iprint_exx - use timer_module, only: start_timer, stop_timer - use species_module,only: nsf_species - use mult_module, only: S_X_SX, mult - - use exx_types, only: extent, exx_psolver, exx_pscheme, r_int, eris - use exx_types, only: ewald_alpha, ewald_charge, ewald_rho, ewald_pot - use exx_types, only: p_omega, p_ngauss, p_gauss, w_gauss, pulay_radius - use exx_poisson, only: exx_scal_rho_3d, exx_ewald_rho, exx_ewald_pot - - use exx_types, only: tmr_std_exx_setup, unit_eri_debug, unit_exx_debug - use exx_types, only: unit_memory_write, unit_timers_write - use exx_memory, only: exx_mem_alloc - - integer, intent(in) :: scheme - - character(len=20) :: filename1, filename2, filename3, filename4, filename5, filename6 - integer :: maxsuppfuncs, stat - - maxsuppfuncs = maxval(nsf_species) - ! - call start_timer(tmr_std_exx) - ! - call start_timer(tmr_std_exx_setup) - ! - if ( iprint_exx > 3 ) then - - call io_assign(unit_timers_write) - call get_file_name('exx_timers',numprocs,inode,filename3) - open(unit_timers_write,file=filename3) - ! - ! - call io_assign(unit_memory_write) - call get_file_name('exx_memory',numprocs,inode,filename4) - open(unit_memory_write,file=filename4) - - end if - - if ( exx_debug ) then - - call io_assign(unit_exx_debug) - call get_file_name('exx_debug',numprocs,inode,filename5) - open(unit_exx_debug,file=filename5) - - call io_assign(unit_eri_debug) - call get_file_name('eri_debug',numprocs,inode,filename6) - open(unit_eri_debug,file=filename6) - - !call exx_write_head(unit_exx_debug,inode,bundle%groups_on_node) - ! - !call exx_global_write() - ! - end if - ! - maxsuppfuncs = maxval(nsf_species) - ! - if ( scheme > 0 ) then - call exx_mem_alloc(extent,0,0,'work_3d' ,'alloc') - end if - ! - !DRB! This appears to set up the different Poisson solvers - if (exx_psolver == 'fftw') then - call exx_mem_alloc(extent,0,0,'fftw_3d','alloc') - call exx_mem_alloc(extent,0,0,'reckernel_3d','alloc') - - poisson_fftw: select case(exx_pscheme) - - case('default') - call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & - p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) - - case('ewald') - call exx_mem_alloc(extent,0,0,'ewald_3d','alloc') - call exx_ewald_rho(ewald_rho,extent,ewald_alpha,r_int) - call exx_ewald_pot(ewald_pot,extent,ewald_alpha,r_int) - call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & - p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) - - case('pulay') - call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & - p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) - - case('yukawa') - call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & - p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) - - case('gauss') - call cq_abort('EXX: Gaussian representation if 1/r for solving & - &the Poisson equation & - &is currently under testing...') - !call createBeylkin(p_gauss,w_gauss,r_int) - !call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & - ! p_omega,p_ngauss,p_gauss,w_gauss) - - case default - call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & - p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) - - end select poisson_fftw - - else if (exx_psolver == 'isf') then - call cq_abort('EXX: ISF Poisson solver is not available yet ; & - &under optimisation...') - !call exx_mem_alloc(extent,0,0,'isf_rho','alloc') - !call createKernel('F',ngrid,ngrid,ngrid,grid_spacing,grid_spacing,grid_spacing,isf_order,& - ! 0,1,kernel) - - end if - call stop_timer(tmr_std_exx_setup,.true.) - - if ( scheme > 0 ) then - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_i','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_j','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_k','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_l','alloc') - ! - if ( scheme == 1 ) then - call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_kj','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_kj','alloc') - ! - else if ( scheme == 2 ) then - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','alloc') - ! - else if ( scheme == 3 ) then - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','alloc') - ! - !if ( niter == 1 ) then - allocate( eris( mult(S_X_SX)%ahalo%np_in_halo ), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to eris/exx !',stat) - !end if - !for now allocated here ; should not ; better to have this before - ! SCF calculation ; note that here it is never deallocated! - !eris_size = int( sqrt(dble(size( mat_p(matX( exxspin ))%matrix ))) ) - !print*, 'inode', inode, inode, size( mat_p(matX( exxspin ))%matrix), eris_size, & - ! & mat_p(matX( exxspin ))%length, mat_p(matX( exxspin ))%sf1_type, mat_p(matX( exxspin ))%sf2_type - !call exx_mem_alloc(eris_size**4,0,0,'eris','alloc') - ! - ! - end if - ! - ! - end if - - end subroutine initialise_exx - ! - ! - subroutine finalise_exx( scheme ) - ! - use global_module, only: iprint_exx, area_exx - use timer_stdclocks_module, only: tmr_std_exx - use timer_module, only: start_timer, stop_timer, print_timer - use species_module,only: nsf_species - use memory_module, only: write_mem_use - - use exx_types, only: extent, exx_psolver ,kernel, exx_pscheme - use exx_types, only: tmr_std_exx_setup, unit_eri_debug, unit_exx_debug - use exx_types, only: tmr_std_exx_evalpao, tmr_std_exx_poisson, tmr_std_exx_matmult - use exx_types, only: tmr_std_exx_accumul, tmr_std_exx_allocat, tmr_std_exx_dealloc - use exx_types, only: tmr_std_exx_fetch, tmr_std_exx_barrier, tmr_std_exx_kernel - use exx_types, only: tmr_std_exx_kernel - use exx_types, only: exx_total_time - - use exx_types, only: unit_memory_write, unit_eri_debug, unit_exx_debug, unit_timers_write - use exx_memory, only: exx_mem_alloc - ! - integer, intent(in) :: scheme - integer :: maxsuppfuncs - - maxsuppfuncs = maxval(nsf_species) - - if ( scheme > 0 ) then - call exx_mem_alloc(extent,0,0,'work_3d' ,'dealloc') - ! - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_i','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_j','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_k','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_l','dealloc') - ! - if ( scheme == 1 ) then - call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_kj','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_kj','dealloc') - ! - else if( scheme == 2 ) then - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','dealloc') - ! - else if( scheme == 3 ) then - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','dealloc') - ! - end if - ! - end if - ! - ! - if (exx_psolver == 'fftw') then - call exx_mem_alloc(extent,0,0,'fftw_3d', 'dealloc') - call exx_mem_alloc(extent,0,0,'reckernel_3d','dealloc') - select case(exx_pscheme) - case('default') - case('gauss') - case('pulay') - case('ewald') - call exx_mem_alloc(extent,0,0,'ewald_3d','dealloc') - case default - end select - - else if (exx_psolver == 'isf') then - call exx_mem_alloc(extent,0,0,'isf_rho','dealloc') - deallocate(kernel) - end if - ! - if (inode == ionode) call write_mem_use(unit_memory_write,area_exx) - ! - call start_timer(tmr_std_exx_barrier) - call my_barrier() - call stop_timer(tmr_std_exx_barrier,.true.) - ! - call stop_timer(tmr_std_exx,.true.) - ! - ! Timers and elapse time - exx_total_time = & - tmr_std_exx_evalpao%t_tot + & - tmr_std_exx_poisson%t_tot + & - tmr_std_exx_matmult%t_tot + & - tmr_std_exx_accumul%t_tot + & - tmr_std_exx_allocat%t_tot + & - tmr_std_exx_dealloc%t_tot + & - tmr_std_exx_setup%t_tot + & - tmr_std_exx_write%t_tot + & - tmr_std_exx_fetch%t_tot + & - tmr_std_exx_barrier%t_tot - - if ( iprint_exx > 3 ) then - - call print_timer(tmr_std_exx_setup, "exx_setup time:", unit_timers_write) - call print_timer(tmr_std_exx_write, "exx_write time:", unit_timers_write) - !call print_timer(tmr_std_exx_kernel, "exx_kernel time:", unit_timers_write) - call print_timer(tmr_std_exx_fetch, "exx_fetch time:", unit_timers_write) - call print_timer(tmr_std_exx_evalpao,"exx_evalpao time:", unit_timers_write) - call print_timer(tmr_std_exx_poisson,"exx_poisson time:", unit_timers_write) - call print_timer(tmr_std_exx_matmult,"exx_matmult time:", unit_timers_write) - call print_timer(tmr_std_exx_accumul,"exx_accumul time:", unit_timers_write) - call print_timer(tmr_std_exx_allocat,"exx_allocat time:", unit_timers_write) - call print_timer(tmr_std_exx_dealloc,"exx_dealloc time:", unit_timers_write) - call print_timer(tmr_std_exx_barrier,"exx_barrier time:", unit_timers_write) - write(unit_timers_write,*) - call print_timer(tmr_std_exx_kernel, "exx_kernel time:", unit_timers_write) - call print_timer(tmr_std_exx, "exx_total time:", unit_timers_write) - - write(unit=unit_timers_write,fmt='("Timing: Proc ",i6,": Time spent in ", a50, " = ", & - &f12.5," s")') inode, 'get_X_matrix', tmr_std_exx%t_tot - - write(unit=unit_timers_write,fmt='("Timing: Proc ",i6,": Time spent in ", a50, " = ", & - &f12.5," s")') inode, 'timer calls', tmr_std_exx%t_tot-exx_total_time - !call io_close(unit_matrix_write) - - !call io_close(unit_output_write) - !call io_close(unit_screen_write) - ! - !call io_close(unit_eri_debug) - !call io_close(unit_exx_debug) - call io_close(unit_memory_write) - call io_close(unit_timers_write) - ! - ! - end if - - if ( exx_debug ) then - call io_close(unit_eri_debug) - call io_close(unit_exx_debug) - end if - - end subroutine finalise_exx - ! ! subroutine get_X_params(level) @@ -391,8 +105,6 @@ subroutine get_X_params(level) ! ! **** This routine need to be re-written ! ! - exx_phil = .false. - exx_phik = .false. exx_screen = .false. exx_screen_pao = .false. exx_store_eris = .false. @@ -675,85 +387,6 @@ subroutine get_X_params(level) end subroutine get_X_params ! ! -!!$ subroutine get_neighdat(nb,ia,hl,ind,part,verbose,unit) -!!$ -!!$ use numbers, only: three -!!$ use group_module, only: parts -!!$ use cover_module, only: BCS_parts -!!$ use global_module, only: id_glob,atom_coord -!!$ use species_module, only: species_label -!!$ use atomic_density, only: atomic_density_table -!!$ use numbers, only: zero, one, two, twopi, pi -!!$ ! -!!$ use matrix_data, only: mat, Hrange, Srange -!!$ use exx_types, only: prim_atomic_data, neigh_atomic_data -!!$ use exx_types, only: tmr_std_exx_fetch -!!$ ! -!!$ ! -!!$ implicit none -!!$ ! -!!$ type(neigh_atomic_data), intent(inout) :: nb -!!$ type(prim_atomic_data), intent(inout) :: ia -!!$ type(neigh_atomic_data), intent(inout) :: hl -!!$ integer, intent(in) :: ind -!!$ integer, intent(in) :: part -!!$ logical, intent(in) :: verbose -!!$ ! -!!$ real(double) :: xyz_Ang(3) -!!$ character(len=20) :: filename -!!$ integer, optional :: unit -!!$ ! -!!$ call start_timer(tmr_std_exx_fetch) -!!$ ! Get u(v) data -!!$ nb%nb = ind -!!$ nb%ist = mat(part,Hrange)%i_acc(ia%pr) + nb%nb - 1 -!!$ nb%npc = mat(part,Hrange)%i_part(nb%ist) -!!$ nb%nic = mat(part,Hrange)%i_seq(nb%ist) -!!$ ! -!!$ nb%global_part = BCS_parts%lab_cell(mat(part,Hrange)%i_part(nb%ist)) -!!$ nb%global_num = id_glob(parts%icell_beg(nb%global_part) + & -!!$ mat(part,Hrange)%i_seq(nb%ist)-1) -!!$ ! -!!$ nb%spec = BCS_parts%spec_cover(BCS_parts%icover_ibeg(nb%npc) + nb%nic-1) -!!$ nb%name = species_label(nb%spec) -!!$ nb%radi = atomic_density_table(nb%spec)%cutoff -!!$ nb%nsup = mat(part,Hrange)%ndimj(nb%ist) -!!$ ! -!!$ ! Calculate R_u -!!$ nb%xyz_nb(1) = atom_coord(1,nb%global_num) -!!$ nb%xyz_nb(2) = atom_coord(2,nb%global_num) -!!$ nb%xyz_nb(3) = atom_coord(3,nb%global_num) -!!$ ! -!!$ nb%xyz_cv(1) = BCS_parts%xcover(BCS_parts%icover_ibeg(nb%npc) + & -!!$ nb%nic - 1) -!!$ nb%xyz_cv(2) = BCS_parts%ycover(BCS_parts%icover_ibeg(nb%npc) + & -!!$ nb%nic - 1) -!!$ nb%xyz_cv(3) = BCS_parts%zcover(BCS_parts%icover_ibeg(nb%npc) + & -!!$ nb%nic - 1) -!!$ ! -!!$ ! Calculate R_iu -!!$ nb%xyz(1) = - nb%xyz_nb(1) + hl%xyz_hl(1) -!!$ nb%xyz(2) = - nb%xyz_nb(2) + hl%xyz_hl(2) -!!$ nb%xyz(3) = - nb%xyz_nb(3) + hl%xyz_hl(3) -!!$ nb%r = sqrt(dot_product(nb%xyz,nb%xyz)) -!!$ ! -!!$ ! Calculate D_iu -!!$ nb%d = sqrt(three)*(nb%radi + hl%radi) -!!$ ! -!!$ xyz_Ang(1) = nb%xyz_nb(1) -!!$ xyz_Ang(2) = nb%xyz_nb(2) -!!$ xyz_Ang(3) = nb%xyz_nb(3) -!!$ ! -!!$ if ( exx_debug ) then -!!$ write(unit,'(I8,4X,A9,4X,A,I8,A2,I3,A,6X,A2,X,I8,X,4F12.4,3X,I3,2I8,X,F7.3,F14.8)') & -!!$ nb%global_part,'{j\beta} ','{',nb%global_num,'\ ',nb%nsup,'}', nb%name, nb%global_num, & -!!$ xyz_Ang(1), xyz_Ang(2), xyz_Ang(3), zero, nb%spec, ind, nb%nsup, nb%radi,zero -!!$ end if -!!$ call stop_timer(tmr_std_exx_fetch,.true.) -!!$ -!!$ return -!!$ end subroutine get_neighdat - subroutine get_halodat(hl,kl,ind,part_cover,part,which,verbose,unit) use numbers, only: three @@ -949,35 +582,290 @@ subroutine get_iprimdat(ia,hl,ind,iprim,part,verbose,unit) return end subroutine get_iprimdat - -!!$ subroutine get_ghostdat(hl) + !! + !!*** +!!$ subroutine initialise_exx( scheme ) +!!$ ! +!!$ use timer_stdclocks_module, only: tmr_std_exx +!!$ use global_module, only: iprint_exx +!!$ use timer_module, only: start_timer, stop_timer +!!$ use species_module,only: nsf_species +!!$ use mult_module, only: S_X_SX, mult +!!$ +!!$ use exx_types, only: extent, exx_psolver, exx_pscheme, r_int, eris +!!$ use exx_types, only: ewald_alpha, ewald_charge, ewald_rho, ewald_pot +!!$ use exx_types, only: p_omega, p_ngauss, p_gauss, w_gauss, pulay_radius +!!$ use exx_poisson, only: exx_scal_rho_3d, exx_ewald_rho, exx_ewald_pot +!!$ +!!$ use exx_types, only: tmr_std_exx_setup, unit_eri_debug, unit_exx_debug +!!$ use exx_types, only: unit_memory_write, unit_timers_write +!!$ use exx_memory, only: exx_mem_alloc !!$ -!!$ use units, only: BohrToAng -!!$ use numbers, only: very_small, zero, three -!!$ use primary_module, only: bundle -!!$ use species_module, only: species_label,nsf_species -!!$ use atomic_density, only: atomic_density_table -!!$ use support_spec_format, only: blips_on_atom, flag_one_to_one +!!$ integer, intent(in) :: scheme +!!$ +!!$ character(len=20) :: filename1, filename2, filename3, filename4, filename5, filename6 +!!$ integer :: maxsuppfuncs, stat +!!$ +!!$ maxsuppfuncs = maxval(nsf_species) !!$ ! -!!$ use matrix_data, only: mat, Hrange, Srange -!!$ use exx_types, only: prim_atomic_data, neigh_atomic_data -!!$ use exx_types, only: tmr_std_exx_fetch -!!$ use group_module,only: parts -!!$ use GenComms, only: inode +!!$ call start_timer(tmr_std_exx) !!$ ! -!!$ implicit none +!!$ call start_timer(tmr_std_exx_setup) !!$ ! -!!$ type(neigh_atomic_data),intent(inout) :: hl +!!$ if ( iprint_exx > 3 ) then +!!$ +!!$ call io_assign(unit_timers_write) +!!$ call get_file_name('exx_timers',numprocs,inode,filename3) +!!$ open(unit_timers_write,file=filename3) +!!$ ! +!!$ ! +!!$ call io_assign(unit_memory_write) +!!$ call get_file_name('exx_memory',numprocs,inode,filename4) +!!$ open(unit_memory_write,file=filename4) +!!$ +!!$ end if +!!$ +!!$ if ( exx_debug ) then +!!$ +!!$ call io_assign(unit_exx_debug) +!!$ call get_file_name('exx_debug',numprocs,inode,filename5) +!!$ open(unit_exx_debug,file=filename5) +!!$ +!!$ call io_assign(unit_eri_debug) +!!$ call get_file_name('eri_debug',numprocs,inode,filename6) +!!$ open(unit_eri_debug,file=filename6) +!!$ +!!$ !call exx_write_head(unit_exx_debug,inode,bundle%groups_on_node) +!!$ ! +!!$ !call exx_global_write() +!!$ ! +!!$ end if !!$ ! -!!$ !call start_timer(tmr_std_exx_fetch) -!!$ ! Get u(v) data -!!$ hl%xyz_hl(1) = 0_double -!!$ hl%xyz_hl(2) = 0_double -!!$ hl%xyz_hl(3) = 0_double -!!$ !call stop_timer(tmr_std_exx_fetch,.true.) +!!$ maxsuppfuncs = maxval(nsf_species) !!$ ! -!!$ return -!!$ end subroutine get_ghostdat - - !!*** -end module exx_module +!!$ if ( scheme > 0 ) then +!!$ call exx_mem_alloc(extent,0,0,'work_3d' ,'alloc') +!!$ end if +!!$ ! +!!$ !DRB! This appears to set up the different Poisson solvers +!!$ if (exx_psolver == 'fftw') then +!!$ call exx_mem_alloc(extent,0,0,'fftw_3d','alloc') +!!$ call exx_mem_alloc(extent,0,0,'reckernel_3d','alloc') +!!$ +!!$ poisson_fftw: select case(exx_pscheme) +!!$ +!!$ case('default') +!!$ call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & +!!$ p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) +!!$ +!!$ case('ewald') +!!$ call exx_mem_alloc(extent,0,0,'ewald_3d','alloc') +!!$ call exx_ewald_rho(ewald_rho,extent,ewald_alpha,r_int) +!!$ call exx_ewald_pot(ewald_pot,extent,ewald_alpha,r_int) +!!$ call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & +!!$ p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) +!!$ +!!$ case('pulay') +!!$ call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & +!!$ p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) +!!$ +!!$ case('yukawa') +!!$ call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & +!!$ p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) +!!$ +!!$ case('gauss') +!!$ call cq_abort('EXX: Gaussian representation if 1/r for solving & +!!$ &the Poisson equation & +!!$ &is currently under testing...') +!!$ !call createBeylkin(p_gauss,w_gauss,r_int) +!!$ !call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & +!!$ ! p_omega,p_ngauss,p_gauss,w_gauss) +!!$ +!!$ case default +!!$ call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & +!!$ p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) +!!$ +!!$ end select poisson_fftw +!!$ +!!$ else if (exx_psolver == 'isf') then +!!$ call cq_abort('EXX: ISF Poisson solver is not available yet ; & +!!$ &under optimisation...') +!!$ !call exx_mem_alloc(extent,0,0,'isf_rho','alloc') +!!$ !call createKernel('F',ngrid,ngrid,ngrid,grid_spacing,grid_spacing,grid_spacing,isf_order,& +!!$ ! 0,1,kernel) +!!$ +!!$ end if +!!$ call stop_timer(tmr_std_exx_setup,.true.) +!!$ +!!$ if ( scheme > 0 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_i','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_j','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_k','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_l','alloc') +!!$ ! +!!$ if ( scheme == 1 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_kj','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_kj','alloc') +!!$ ! +!!$ else if ( scheme == 2 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','alloc') +!!$ ! +!!$ else if ( scheme == 3 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','alloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','alloc') +!!$ ! +!!$ !if ( niter == 1 ) then +!!$ allocate( eris( mult(S_X_SX)%ahalo%np_in_halo ), STAT=stat) +!!$ if(stat/=0) call cq_abort('Error allocating memory to eris/exx !',stat) +!!$ !end if +!!$ !for now allocated here ; should not ; better to have this before +!!$ ! SCF calculation ; note that here it is never deallocated! +!!$ !eris_size = int( sqrt(dble(size( mat_p(matX( exxspin ))%matrix ))) ) +!!$ !print*, 'inode', inode, inode, size( mat_p(matX( exxspin ))%matrix), eris_size, & +!!$ ! & mat_p(matX( exxspin ))%length, mat_p(matX( exxspin ))%sf1_type, mat_p(matX( exxspin ))%sf2_type +!!$ !call exx_mem_alloc(eris_size**4,0,0,'eris','alloc') +!!$ ! +!!$ ! +!!$ end if +!!$ ! +!!$ ! +!!$ end if +!!$ +!!$ end subroutine initialise_exx +!!$ ! +!!$ ! +!!$ subroutine finalise_exx( scheme ) +!!$ ! +!!$ use global_module, only: iprint_exx, area_exx +!!$ use timer_stdclocks_module, only: tmr_std_exx +!!$ use timer_module, only: start_timer, stop_timer, print_timer +!!$ use species_module,only: nsf_species +!!$ use memory_module, only: write_mem_use +!!$ +!!$ use exx_types, only: extent, exx_psolver ,kernel, exx_pscheme +!!$ use exx_types, only: tmr_std_exx_setup, unit_eri_debug, unit_exx_debug +!!$ use exx_types, only: tmr_std_exx_evalpao, tmr_std_exx_poisson, tmr_std_exx_matmult +!!$ use exx_types, only: tmr_std_exx_accumul, tmr_std_exx_allocat, tmr_std_exx_dealloc +!!$ use exx_types, only: tmr_std_exx_fetch, tmr_std_exx_barrier, tmr_std_exx_kernel +!!$ use exx_types, only: tmr_std_exx_kernel +!!$ use exx_types, only: exx_total_time +!!$ +!!$ use exx_types, only: unit_memory_write, unit_eri_debug, unit_exx_debug, unit_timers_write +!!$ use exx_memory, only: exx_mem_alloc +!!$ ! +!!$ integer, intent(in) :: scheme +!!$ integer :: maxsuppfuncs +!!$ +!!$ maxsuppfuncs = maxval(nsf_species) +!!$ +!!$ if ( scheme > 0 ) then +!!$ call exx_mem_alloc(extent,0,0,'work_3d' ,'dealloc') +!!$ ! +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_i','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_j','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_k','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'phi_l','dealloc') +!!$ ! +!!$ if ( scheme == 1 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_kj','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_kj','dealloc') +!!$ ! +!!$ else if( scheme == 2 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','dealloc') +!!$ ! +!!$ else if( scheme == 3 ) then +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','dealloc') +!!$ call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','dealloc') +!!$ ! +!!$ end if +!!$ ! +!!$ end if +!!$ ! +!!$ ! +!!$ if (exx_psolver == 'fftw') then +!!$ call exx_mem_alloc(extent,0,0,'fftw_3d', 'dealloc') +!!$ call exx_mem_alloc(extent,0,0,'reckernel_3d','dealloc') +!!$ select case(exx_pscheme) +!!$ case('default') +!!$ case('gauss') +!!$ case('pulay') +!!$ case('ewald') +!!$ call exx_mem_alloc(extent,0,0,'ewald_3d','dealloc') +!!$ case default +!!$ end select +!!$ +!!$ else if (exx_psolver == 'isf') then +!!$ call exx_mem_alloc(extent,0,0,'isf_rho','dealloc') +!!$ deallocate(kernel) +!!$ end if +!!$ ! +!!$ if (inode == ionode) call write_mem_use(unit_memory_write,area_exx) +!!$ ! +!!$ call start_timer(tmr_std_exx_barrier) +!!$ call my_barrier() +!!$ call stop_timer(tmr_std_exx_barrier,.true.) +!!$ ! +!!$ call stop_timer(tmr_std_exx,.true.) +!!$ ! +!!$ ! Timers and elapse time +!!$ exx_total_time = & +!!$ tmr_std_exx_evalpao%t_tot + & +!!$ tmr_std_exx_poisson%t_tot + & +!!$ tmr_std_exx_matmult%t_tot + & +!!$ tmr_std_exx_accumul%t_tot + & +!!$ tmr_std_exx_allocat%t_tot + & +!!$ tmr_std_exx_dealloc%t_tot + & +!!$ tmr_std_exx_setup%t_tot + & +!!$ tmr_std_exx_write%t_tot + & +!!$ tmr_std_exx_fetch%t_tot + & +!!$ tmr_std_exx_barrier%t_tot +!!$ +!!$ if ( iprint_exx > 3 ) then +!!$ +!!$ call print_timer(tmr_std_exx_setup, "exx_setup time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_write, "exx_write time:", unit_timers_write) +!!$ !call print_timer(tmr_std_exx_kernel, "exx_kernel time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_fetch, "exx_fetch time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_evalpao,"exx_evalpao time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_poisson,"exx_poisson time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_matmult,"exx_matmult time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_accumul,"exx_accumul time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_allocat,"exx_allocat time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_dealloc,"exx_dealloc time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx_barrier,"exx_barrier time:", unit_timers_write) +!!$ write(unit_timers_write,*) +!!$ call print_timer(tmr_std_exx_kernel, "exx_kernel time:", unit_timers_write) +!!$ call print_timer(tmr_std_exx, "exx_total time:", unit_timers_write) +!!$ +!!$ write(unit=unit_timers_write,fmt='("Timing: Proc ",i6,": Time spent in ", a50, " = ", & +!!$ &f12.5," s")') inode, 'get_X_matrix', tmr_std_exx%t_tot +!!$ +!!$ write(unit=unit_timers_write,fmt='("Timing: Proc ",i6,": Time spent in ", a50, " = ", & +!!$ &f12.5," s")') inode, 'timer calls', tmr_std_exx%t_tot-exx_total_time +!!$ !call io_close(unit_matrix_write) +!!$ +!!$ !call io_close(unit_output_write) +!!$ !call io_close(unit_screen_write) +!!$ ! +!!$ !call io_close(unit_eri_debug) +!!$ !call io_close(unit_exx_debug) +!!$ call io_close(unit_memory_write) +!!$ call io_close(unit_timers_write) +!!$ ! +!!$ ! +!!$ end if +!!$ +!!$ if ( exx_debug ) then +!!$ call io_close(unit_eri_debug) +!!$ call io_close(unit_exx_debug) +!!$ end if +!!$ +!!$ end subroutine finalise_exx + ! + end module exx_module From 648add4c3ab9e4c3ca57819ce7af52e8c191bc45 Mon Sep 17 00:00:00 2001 From: Lionel Date: Thu, 23 Nov 2023 16:59:08 +0100 Subject: [PATCH 013/249] set CRI algo for EXX as default --- src/initial_read_module.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index 6a6f2420a..d96e0dca2 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -2017,7 +2017,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& exx_gto_poisson= fdf_boolean('EXX.GTOPoisson', .false.) exx_hgrid = fdf_double ('EXX.GridSpacing',zero) exx_radius = fdf_double ('EXX.IntegRadius',zero) - exx_scheme = fdf_integer('EXX.Scheme', 3 ) + exx_scheme = fdf_integer('EXX.Scheme', 1 ) exx_debug = fdf_boolean('EXX.Debug', .false. ) exx_overlap= fdf_boolean('EXX.Overlap',.true. ) ! From b21a6b0154a096a2831000ce378eec7f56854cee Mon Sep 17 00:00:00 2001 From: Lionel Date: Thu, 23 Nov 2023 16:59:35 +0100 Subject: [PATCH 014/249] delete unused variables in EXX --- src/exx_module.f90 | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/exx_module.f90 b/src/exx_module.f90 index a27d1c786..8c9c77a89 100644 --- a/src/exx_module.f90 +++ b/src/exx_module.f90 @@ -62,9 +62,9 @@ subroutine get_X_params(level) use exx_types, only: pulay_factor,pulay_radius, magic_number,ewald_alpha,isf_order use exx_types, only: extent,ngrid,r_int,grid_spacing,volume,edge,screen - use exx_types, only: exx_scheme, exx_phil, exx_mem, exx_screen, exx_alloc, exx_cutoff + use exx_types, only: exx_scheme, exx_mem, exx_screen, exx_alloc, exx_cutoff use exx_types, only: exx_cartesian, exx_overlap, exx_radius, exx_screen_pao, exx_hgrid - use exx_types, only: exx_phik, exx_gto, exx_debug + use exx_types, only: exx_gto, exx_debug use exx_types, only: tmr_std_exx_setup, exx_store_eris use atomic_density, only: atomic_density_table @@ -183,11 +183,11 @@ subroutine get_X_params(level) scheme = trim(exx_psolver) end if ! - if (exx_phil) then - phil_scheme = 'storage' - else - phil_scheme = 'on-the-fly' - end if + !if (exx_phil) then + ! phil_scheme = 'storage' + !else + ! phil_scheme = 'on-the-fly' + !end if ! if (exx_alloc) then alloc_scheme = 'on-the-fly' From 13098b4c18657900039260162f9b9d688f1a1a51 Mon Sep 17 00:00:00 2001 From: Lionel Date: Thu, 23 Nov 2023 19:00:56 +0100 Subject: [PATCH 015/249] added EXX test004 to testsuite --- .github/workflows/makefile.yml | 12 + .../C_PBE_DZP_noPP_CQ.ion | 4753 +++++++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 37 + .../Conquest_out.ref | 95 + .../H_PBE_SZ_CQ.ion | 2378 +++++++++ testsuite/test_check_output.py | 14 + 7 files changed, 7299 insertions(+) create mode 100644 testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_noPP_CQ.ion create mode 100644 testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_coord create mode 100644 testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input create mode 100644 testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref create mode 100644 testsuite/test_004_isol_C2H4_4proc_PBE0CRI/H_PBE_SZ_CQ.ion diff --git a/.github/workflows/makefile.yml b/.github/workflows/makefile.yml index f15f0b1ba..3427d79ab 100644 --- a/.github/workflows/makefile.yml +++ b/.github/workflows/makefile.yml @@ -82,6 +82,18 @@ jobs: mpirun -np ${{matrix.np}} ../../bin/Conquest cat Conquest_out + - name: Run test 004 + working-directory: ${{github.workspace}}/testsuite/test_004_isol_C2H4_4proc_PBE0CRI + run: | + mpirun -np ${{matrix.np}} ../../bin/Conquest + cat Conquest_out + + - name: Run test 005 + working-directory: ${{github.workspace}}/testsuite/test_005_isol_C2H4_4proc_PBE0GTO + run: | + mpirun -np ${{matrix.np}} ../../bin/Conquest + cat Conquest_out + - name: Check test results working-directory: ${{github.workspace}}/testsuite run: pytest test_check_output.py diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_noPP_CQ.ion b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_noPP_CQ.ion new file mode 100644 index 000000000..4670b2421 --- /dev/null +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_noPP_CQ.ion @@ -0,0 +1,4753 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/07 at 16:52 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 l=2 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 1, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 2, 1 zetas, polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 2 5 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167362 + 0.01001143727 0.36419984925 + 0.02002287453 0.36482394185 + 0.03003431180 0.36586265062 + 0.04004574907 0.36731381170 + 0.05005718633 0.36917440440 + 0.06006862360 0.37144056003 + 0.07008006086 0.37410757296 + 0.08009149813 0.37716991424 + 0.09010293540 0.38062124746 + 0.10011437266 0.38445444690 + 0.11012580993 0.38866161786 + 0.12013724720 0.39323411914 + 0.13014868446 0.39816258749 + 0.14016012173 0.40343696404 + 0.15017155899 0.40904652252 + 0.16018299626 0.41497989917 + 0.17019443353 0.42122512432 + 0.18020587079 0.42776965534 + 0.19021730806 0.43460041102 + 0.20022874533 0.44170380713 + 0.21024018259 0.44906579308 + 0.22025161986 0.45667188951 + 0.23026305712 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0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +2 1.25000 0.10000 4 8 6.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +2 1 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_coord b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_coord new file mode 100644 index 000000000..9eaad79b3 --- /dev/null +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_coord @@ -0,0 +1,10 @@ + 28.345891868476 0.000000000000 0.000000000000 + 0.000000000000 28.345891868476 0.000000000000 + 0.000000000000 0.000000000000 28.345891868476 + 6 C H + 0.5000001426 0.5000001426 0.4553667965 1 T T T + 0.5000001426 0.5000001426 0.5446334887 1 T T T + 0.5620338706 0.5000001426 0.4176496987 2 T T T + 0.4379664146 0.5000001426 0.4176496987 2 T T T + 0.4379664146 0.5000001426 0.5823505865 2 T T T + 0.5620338706 0.5000001426 0.5823505865 2 T T T diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input new file mode 100644 index 000000000..3cc4abb07 --- /dev/null +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input @@ -0,0 +1,37 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-7 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.6 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 12.0110 C C_PBE_DZP_noPP_CQ.ion +2 1.0080 H H_PBE_SZ_CQ.ion +%endblock + diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref new file mode 100644 index 000000000..80393db43 --- /dev/null +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref @@ -0,0 +1,95 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 28.3459 a0 x 28.3459 a0 x 28.3459 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 14.1729 14.1729 12.9078 1 + 2 14.1729 14.1729 15.4381 1 + 3 15.9314 14.1729 11.8387 2 + 4 12.4145 14.1729 11.8387 2 + 5 12.4145 14.1729 16.5072 2 + 6 15.9314 14.1729 16.5072 2 + + Default k-point sampling of Gamma point only + + This job was run on 2023/11/23 at 18:02 +0100 + Code was compiled on 2023/11/23 at 16:47 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-157-g463ca51c + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.221 a0 x 0.221 a0 x 0.221 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 12.011 4.000 6.644 13 C | + | 2 1.008 1.000 7.086 1 H | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 8 threads + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.93239E-07 after 12 iterations + | Number of electrons = 12.000005 + |* Harris-Foulkes energy = -14.111138181079795 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000812533 -0.0000014534 0.0043208765 + force: 2 -0.0000781495 -0.0000014559 -0.0042170335 + force: 3 0.0571535132 0.0000000055 -0.0363200137 + force: 4 -0.0571359241 0.0000000055 -0.0362905788 + force: 5 -0.0572916067 0.0000000055 0.0362628841 + force: 6 0.0572602518 0.0000000053 0.0362433886 + + force: Maximum force : 0.05729161(Ha/a0) on atom 5 in x direction + force: Force Residual: 0.05536741 Ha/a0 + force: Total stress: -0.51956037 -0.00014893 -0.42356609 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 2040.407 MB + + Total run time was: 29.098 seconds diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/H_PBE_SZ_CQ.ion b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/H_PBE_SZ_CQ.ion new file mode 100644 index 000000000..2e39a668c --- /dev/null +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/H_PBE_SZ_CQ.ion @@ -0,0 +1,2378 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/22 at 16:57 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 0 1 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 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7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 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0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 0.35057857131 0.70267075338 + 0.36059510191 0.88450965180 + 0.37061163252 1.08998242919 + 0.38062816313 1.31461321302 + 0.39064469374 1.55376037291 + 0.40066122435 1.80268885314 + 0.41067775496 2.05664261532 + 0.42069428557 2.31091605129 + 0.43071081618 2.56092327223 + 0.44072734678 2.80226422539 + 0.45074387739 3.03078663373 + 0.46076040800 3.24264288500 + 0.47077693861 3.43434101732 + 0.48079346922 3.60278914633 + 0.49080999983 3.74533269743 + 0.50082653044 3.85978402504 + 0.51084306105 3.94444407260 + 0.52085959165 3.99811588107 + 0.53087612226 4.02010991284 + 0.54089265287 4.01024125576 + 0.55090918348 3.96881895069 + 0.56092571409 3.89662776869 + 0.57094224470 3.79490294117 + 0.58095877531 3.66529840565 + 0.59097530592 3.50984926856 + 0.60099183652 3.33092925291 + 0.61100836713 3.13120399076 + 0.62102489774 2.91358107196 + 0.63104142835 2.68115778291 + 0.64105795896 2.43716754124 + 0.65107448957 2.18492599799 + 0.66109102018 1.92777778750 + 0.67110755078 1.66904488566 + 0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 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0.35213712551 -16.59399412106 + 0.36219818624 -16.20277540465 + 0.37225924697 -15.70799088784 + 0.38232030769 -15.10286140415 + 0.39238136842 -14.38648391656 + 0.40244242915 -13.56346263738 + 0.41250348988 -12.64336443866 + 0.42256455061 -11.64002669469 + 0.43262561134 -10.57074999614 + 0.44268667207 -9.45541064234 + 0.45274773280 -8.31552944162 + 0.46280879352 -7.17333320040 + 0.47286985425 -6.05084392982 + 0.48293091498 -4.96902825792 + 0.49299197571 -3.94703567101 + 0.50305303644 -3.00154977882 + 0.51311409717 -2.14627118827 + 0.52317515790 -1.39154495912 + 0.53323621863 -0.74413933668 + 0.54329727935 -0.20717648043 + 0.55335834008 0.21979004628 + 0.56341940081 0.54056158546 + 0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 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-0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/testsuite/test_check_output.py b/testsuite/test_check_output.py index b429321a2..c5d56b2ae 100644 --- a/testsuite/test_check_output.py +++ b/testsuite/test_check_output.py @@ -89,3 +89,17 @@ def test_003(self, key, testsuite_directory): path = os.path.join(testsuite_directory, "test_003_bulk_BTO_polarisation") res = results(path, key) np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key", ['Harris-Foulkes energy']) + def test_004(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_004_isol_C2H4_4proc_PBE0CRI") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key", ['Harris-Foulkes energy']) + def test_005(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_005_isol_C2H4_4proc_PBE0GTO") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) From d08e231ca572f1cd4320ce0dfa3553c5c63146da Mon Sep 17 00:00:00 2001 From: Lionel Date: Thu, 23 Nov 2023 19:06:33 +0100 Subject: [PATCH 016/249] add test005 EXX+GTO to testsuite --- .../test_005_isol_C2H4_4proc_PBE0GTO/C.gto | 22 + .../C_PBE_DZP_noPP_CQ.ion | 4753 +++++++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 37 + .../Conquest_out.ref | 95 + .../test_005_isol_C2H4_4proc_PBE0GTO/H.gto | 6 + .../H_PBE_SZ_CQ.ion | 2378 +++++++++ 7 files changed, 7301 insertions(+) create mode 100644 testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C.gto create mode 100644 testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_DZP_noPP_CQ.ion create mode 100644 testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_coord create mode 100644 testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_input create mode 100644 testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_out.ref create mode 100644 testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H.gto create mode 100644 testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H_PBE_SZ_CQ.ion diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C.gto b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C.gto new file mode 100644 index 000000000..b82ff2b0b --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C.gto @@ -0,0 +1,22 @@ +C +5 +2S 3 2.0 0 + 3.0500154784 -0.8718503392 0.0000000000 + 0.1599863960 0.3605314399 0.0000000000 + 0.5242567438 0.8731953366 0.0000000000 +2S 3 0.0 0 + 2.9092424103 -1.5096533485 0.0000000000 + 0.5159011957 0.2911851271 0.0000000000 + 0.5158985859 1.4602371785 0.0000000000 +2P 3 2.0 0 + 0.1720417081 0.1855258438 0.0000000000 + 2.7272258501 1.7315939949 0.0000000000 + 0.7055493715 0.8775500563 0.0000000000 +2P 3 0.0 0 + 0.6116431401 1.2729084036 0.0000000000 + 2.7574621645 2.4591356466 0.0000000000 + 1.4244909302 0.2396214052 0.0000000000 +2D 3 0.0 1 + 26.1890087133 -0.0196169809 0.0000000000 + 1.0205899537 0.1018320400 0.0000000000 + 0.1185788858 0.0603532608 0.0000000000 diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_DZP_noPP_CQ.ion b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_DZP_noPP_CQ.ion new file mode 100644 index 000000000..4670b2421 --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_DZP_noPP_CQ.ion @@ -0,0 +1,4753 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/07 at 16:52 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 l=2 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 1, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 2, 1 zetas, polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 2 5 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167362 + 0.01001143727 0.36419984925 + 0.02002287453 0.36482394185 + 0.03003431180 0.36586265062 + 0.04004574907 0.36731381170 + 0.05005718633 0.36917440440 + 0.06006862360 0.37144056003 + 0.07008006086 0.37410757296 + 0.08009149813 0.37716991424 + 0.09010293540 0.38062124746 + 0.10011437266 0.38445444690 + 0.11012580993 0.38866161786 + 0.12013724720 0.39323411914 + 0.13014868446 0.39816258749 + 0.14016012173 0.40343696404 + 0.15017155899 0.40904652252 + 0.16018299626 0.41497989917 + 0.17019443353 0.42122512432 + 0.18020587079 0.42776965534 + 0.19021730806 0.43460041102 + 0.20022874533 0.44170380713 + 0.21024018259 0.44906579308 + 0.22025161986 0.45667188951 + 0.23026305712 0.46450722669 + 0.24027449439 0.47255658363 + 0.25028593166 0.48080442769 + 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2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +2 1.25000 0.10000 4 8 6.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +2 1 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_coord b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_coord new file mode 100644 index 000000000..9eaad79b3 --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_coord @@ -0,0 +1,10 @@ + 28.345891868476 0.000000000000 0.000000000000 + 0.000000000000 28.345891868476 0.000000000000 + 0.000000000000 0.000000000000 28.345891868476 + 6 C H + 0.5000001426 0.5000001426 0.4553667965 1 T T T + 0.5000001426 0.5000001426 0.5446334887 1 T T T + 0.5620338706 0.5000001426 0.4176496987 2 T T T + 0.4379664146 0.5000001426 0.4176496987 2 T T T + 0.4379664146 0.5000001426 0.5823505865 2 T T T + 0.5620338706 0.5000001426 0.5823505865 2 T T T diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_input b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_input new file mode 100644 index 000000000..7af4f038e --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_input @@ -0,0 +1,37 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-7 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 3 +EXX.GTO T + +## Atomic Information +%block ChemicalSpeciesLabel +1 12.0110 C C_PBE_DZP_noPP_CQ.ion +2 1.0080 H H_PBE_SZ_CQ.ion +%endblock + diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_out.ref b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_out.ref new file mode 100644 index 000000000..04a6eba56 --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_out.ref @@ -0,0 +1,95 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 28.3459 a0 x 28.3459 a0 x 28.3459 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 14.1729 14.1729 12.9078 1 + 2 14.1729 14.1729 15.4381 1 + 3 15.9314 14.1729 11.8387 2 + 4 12.4145 14.1729 11.8387 2 + 5 12.4145 14.1729 16.5072 2 + 6 15.9314 14.1729 16.5072 2 + + Default k-point sampling of Gamma point only + + This job was run on 2023/11/23 at 19:02 +0100 + Code was compiled on 2023/11/23 at 16:47 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-157-g463ca51c + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.221 a0 x 0.221 a0 x 0.221 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 12.011 4.000 6.644 13 C | + | 2 1.008 1.000 7.086 1 H | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 8 threads + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.89003E-08 after 14 iterations + | Number of electrons = 12.000003 + |* Harris-Foulkes energy = -14.109475908384709 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0000050484 -0.0000014696 0.0142476514 + force: 2 -0.0000050484 -0.0000014696 -0.0142476472 + force: 3 0.0569867903 0.0000000047 -0.0362327658 + force: 4 -0.0569871205 0.0000000047 -0.0362329555 + force: 5 -0.0569871148 0.0000000047 0.0362329429 + force: 6 0.0569867846 0.0000000047 0.0362327532 + + force: Maximum force : 0.05698712(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.05574842 Ha/a0 + force: Total stress: -0.51752734 -0.00014755 -0.39024606 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 412.278 MB + + Total run time was: 124.978 seconds diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H.gto b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H.gto new file mode 100644 index 000000000..0960933cc --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H.gto @@ -0,0 +1,6 @@ +H +1 +1S 3 1.0 0 + 0.5275548006 0.6715259615 0.0000000000 + 2.7696753856 0.5826356660 0.0000000000 + 0.1171533205 0.3049461091 0.0000000000 diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H_PBE_SZ_CQ.ion b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H_PBE_SZ_CQ.ion new file mode 100644 index 000000000..2e39a668c --- /dev/null +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H_PBE_SZ_CQ.ion @@ -0,0 +1,2378 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/22 at 16:57 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 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-0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + From 0e820fd76ab4ed65d4e9dc52a5ed300f9ae1546f Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 28 Nov 2023 14:54:17 +0100 Subject: [PATCH 017/249] delete unused variable phil_scheme from exx_module.f90 --- src/exx_module.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/exx_module.f90 b/src/exx_module.f90 index 8c9c77a89..6fbd4a928 100644 --- a/src/exx_module.f90 +++ b/src/exx_module.f90 @@ -236,7 +236,7 @@ subroutine get_X_params(level) if ( inode == ionode .and. iprint_exx > 3 ) then write(io_lun,2) ('Entering in the EXX module') write(io_lun,41) eri_scheme - write(io_lun,42) phil_scheme + !write(io_lun,42) phil_scheme write(io_lun,43) alloc_scheme !write(io_lun,48) mem_scheme write(io_lun,44) exx_screen, scr_scheme, screen, screen*BohrToAng From 25b4040f07f9e01ce4ce6339f65b53b97b7e5fbd Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 28 Nov 2023 16:48:06 +0100 Subject: [PATCH 018/249] add X matrix build after N SCF iterations --- src/H_matrix_module.f90 | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/H_matrix_module.f90 b/src/H_matrix_module.f90 index a8dcc27ad..b795d8ce5 100644 --- a/src/H_matrix_module.f90 +++ b/src/H_matrix_module.f90 @@ -274,6 +274,7 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & character(len=9), dimension(2) :: print_exxspin logical :: flag_build_Hatomf, flag_do_SFtransform + print_exxspin(1) = 'spin up ' print_exxspin(2) = 'spin down' @@ -402,10 +403,10 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & do spin = 1, nspin if (inode == ionode .and. iprint_exx > 3) & write (io_lun, *) 'EXX: compute and store ERIs ', print_exxspin(spin) - call get_X_matrix(spin, exx_scheme, exx_store_eris, exx_niter, backtrace_level) + call get_X_matrix(spin, exx_scheme, exx_store_eris, exx_niter, exx_siter, backtrace_level) end do ! - else if ( exx_niter > 1 ) then + else if ( exx_niter > exx_siter ) then ! !if (inode == ionode .and. iprint_exx > 2) & ! write (io_lun, *) 'EXX: setting get_X_matrix' @@ -416,7 +417,7 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & do spin = 1, nspin !if (inode == ionode .and. iprint_exx > 3) & !write (io_lun, *) 'EXX: doing get_X_matrix: ', print_exxspin(spin) - call get_X_matrix(spin, exx_scheme, exx_store_eris, exx_niter, backtrace_level) + call get_X_matrix(spin, exx_scheme, exx_store_eris, exx_niter, exx_siter, backtrace_level) end do ! !if (inode == ionode .and. iprint_exx > 3) & From a1b33add29923dc130ca0dd13bd694aecd79273c Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 28 Nov 2023 18:02:49 +0100 Subject: [PATCH 019/249] add X matrix build after N SCF iterations --- src/exx_kernel_default.f90 | 17 ++++++++++------- 1 file changed, 10 insertions(+), 7 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 378dea8bc..bc8061fa9 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -91,7 +91,7 @@ module exx_kernel_default !! added numerical ERI filtering (usefull for debugg) !! SOURCE !! - subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) + subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) use numbers use global_module @@ -150,7 +150,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) integer, intent(in) :: exxspin, scheme logical, intent(in) :: backup_eris - integer, intent(in) :: niter + integer, intent(in) :: niter, siter ! Local variables integer :: invdir,ierr,kpart,ind_part,ncover_yz,ipart,nnode @@ -212,7 +212,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) ! if ( iprint_exx > 3 ) then ! - if ( (niter == 1 .and. scheme == 3) .or. (niter == 2 .and. (scheme == 1 .or. (scheme == 2 )) )) then + if ( (niter == 1 .and. scheme == 3) .or. (niter == siter + 1 .and. (scheme == 1 .or. scheme == 2 ) )) then call io_assign(unit_timers_write) call get_file_name('exx_timers',numprocs,inode,file_exx_timers) open(unit_timers_write,file=file_exx_timers) @@ -222,6 +222,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) open(unit_memory_write,file=file_exx_memory) ! else + !inquire(file=filename3, exist=exist) !if ( exist ) then open(unit_timers_write,file=file_exx_timers,status='old', position='append') @@ -232,10 +233,10 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) end if ! end if - + if ( exx_debug ) then - if ( (niter == 1 .and. scheme == 3) .or. (niter == 2 .and. (scheme == 1 .or. scheme == 2)) ) then + if ( (niter == 1 .and. scheme == 3) .or. (niter == siter + 1 .and. (scheme == 1 .or. scheme == 2 ) )) then call io_assign(unit_exx_debug) call get_file_name('exx_debug',numprocs,inode,file_exx_debug) open(unit_exx_debug,file=file_exx_debug) @@ -671,6 +672,8 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, level ) if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & 'EXX: compute and store ERIs on kpart =', kpart ! + call fft3_init_wrapper( 2*extent+1 ) + ! ! Third call to compute and store ERIs ! if ( exx_gto ) then @@ -1609,7 +1612,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( exx_debug ) then - write(unit_eri_debug,10) count, exx_mat_elem, & + write(unit_eri_debug,10) count, exx_mat_elem, K_val, & '[',ia%ip, kg%global_num,'|',ld%global_num, jb%global_num,']', & '(',nsf_ia,nsf_kg, '|',nsf_ld,nsf_jb, ')' , & '[',ia%name,kg%name,'|',ld%name,jb%name,']' , & @@ -1675,7 +1678,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end do k_loop ! -10 format(I8,X,F16.10,X,A,2I4,A,2I4,A,4X,A,2I4,A,2I4,A,A,2A4,A,2A4,A,X,8F12.6) +10 format(I8,X,2F16.10,X,A,2I4,A,2I4,A,4X,A,2I4,A,2I4,A,A,2A4,A,2A4,A,X,8F12.6) !write(*,*) 'PRINT' !do i = 1, count From e79669ea861fc997a78db58885f9ea45e0d49815 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 30 Nov 2023 13:06:48 +0000 Subject: [PATCH 020/249] Add intents to arguments in end_part_comms for readability --- src/matrix_comms_module.f90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/matrix_comms_module.f90 b/src/matrix_comms_module.f90 index 2f0b28384..736ba709a 100644 --- a/src/matrix_comms_module.f90 +++ b/src/matrix_comms_module.f90 @@ -75,10 +75,10 @@ subroutine end_part_comms(myid,n_cont, & ! Passed variables integer :: myid integer :: n_cont,ncover_yz,ncoverz - integer(integ) :: nbnab_rem(:) - integer(integ) :: ibind_rem(:) - integer(integ) :: ibpart_rem(:) - integer(integ) :: npxyz_rem(:) + integer(integ), intent(in) :: nbnab_rem(:) + integer(integ), intent(in) :: ibind_rem(:) + integer(integ), intent(in) :: npxyz_rem(:) + integer(integ), intent(out) :: ibpart_rem(:) ! Local variables integer :: noff,ierr,ni,k, len1, len2 From c4517d3491f5b9cc6baee9c7e0f721bb91321e19 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 30 Nov 2023 13:07:10 +0000 Subject: [PATCH 021/249] Replace pointers with array slices --- src/multiply_module.f90 | 69 +++++++++++++++++++++++++---------------- 1 file changed, 42 insertions(+), 27 deletions(-) diff --git a/src/multiply_module.f90 b/src/multiply_module.f90 index 268e9e5f5..145eb16e1 100644 --- a/src/multiply_module.f90 +++ b/src/multiply_module.f90 @@ -151,12 +151,12 @@ subroutine mat_mult(myid,a,lena,b,lenb,c,lenc,a_b_c,debug) integer(integ),allocatable :: ibpart_rem(:) real(double),allocatable :: b_rem(:) ! Remote variables which will point to part_array - integer(integ),pointer :: nbnab_rem(:) - integer(integ),pointer :: ibseq_rem(:) - integer(integ),pointer :: ibind_rem(:) - integer(integ),pointer :: ib_nd_acc_rem(:) - integer(integ),pointer :: npxyz_rem(:) - integer(integ),pointer :: ibndimj_rem(:) + integer(integ) :: nbnab_rem_beg, nbnab_rem_end + integer(integ) :: ibseq_rem_beg, ibseq_rem_end + integer(integ) :: ibind_rem_beg, ibind_rem_end + integer(integ) :: ib_nd_acc_rem_beg, ib_nd_acc_rem_end + integer(integ) :: npxyz_rem_beg, npxyz_rem_end + integer(integ) :: ibndimj_rem_beg, ibndimj_rem_end ! Arrays for remote variables to point to integer, target :: part_array(3*a_b_c%parts%mx_mem_grp+ & 5*a_b_c%parts%mx_mem_grp*a_b_c%bmat(1)%mx_abs) @@ -220,7 +220,7 @@ subroutine mat_mult(myid,a,lena,b,lenb,c,lenc,a_b_c,debug) icall=1 ind_part = a_b_c%ahalo%lab_hcell(kpart) new_partition = .true. - + ! Check if this is a periodic image of the previous partition if(kpart>1) then if(ind_part.eq.a_b_c%ahalo%lab_hcell(kpart-1)) then @@ -245,43 +245,58 @@ subroutine mat_mult(myid,a,lena,b,lenb,c,lenc,a_b_c,debug) mx_msg_per_part,a_b_c%parts,a_b_c%prim,a_b_c%gcs,(recv_part(nnode)-1)*2) ! Now point the _rem variables at the appropriate parts of ! the array where we will receive the data - offset = 0 - nbnab_rem => part_array(offset+1:offset+n_cont) - offset = offset+n_cont - ibind_rem => part_array(offset+1:offset+n_cont) - offset = offset+n_cont - ib_nd_acc_rem => part_array(offset+1:offset+n_cont) - offset = offset+n_cont - ibseq_rem => part_array(offset+1:offset+ilen2) - offset = offset+ilen2 - npxyz_rem => part_array(offset+1:offset+3*ilen2) - offset = offset+3*ilen2 - ibndimj_rem => part_array(offset+1:offset+ilen2) - if(offset+ilen2>3*a_b_c%parts%mx_mem_grp+ & + nbnab_rem_beg = 1 + nbnab_rem_end = n_cont + ibind_rem_beg = nbnab_rem_end + 1 + ibind_rem_end = nbnab_rem_end + n_cont + ib_nd_acc_rem_beg = ibind_rem_end + 1 + ib_nd_acc_rem_end = ibind_rem_end + n_cont + ibseq_rem_beg = ib_nd_acc_rem_end + 1 + ibseq_rem_end = ib_nd_acc_rem_end + ilen2 + npxyz_rem_beg = ibseq_rem_end + 1 + npxyz_rem_end = ibseq_rem_end + 3 * ilen2 + ibndimj_rem_beg = npxyz_rem_end + 1 + ibndimj_rem_end = npxyz_rem_end + ilen2 + + if(ibndimj_rem_end .gt. & + 3*a_b_c%parts%mx_mem_grp+ & 5*a_b_c%parts%mx_mem_grp*a_b_c%bmat(1)%mx_abs) then call cq_abort('mat_mult: error pointing to part_array ',kpart) end if ! Create ibpart_rem - call end_part_comms(myid,n_cont,nbnab_rem,ibind_rem,npxyz_rem,& + call end_part_comms(myid,n_cont, & + part_array(nbnab_rem_beg:nbnab_rem_end), & + part_array(ibind_rem_beg:ibind_rem_end), & + part_array(npxyz_rem_beg:npxyz_rem_end), & ibpart_rem,ncover_yz,a_b_c%gcs%ncoverz) end if - + k_off=a_b_c%ahalo%lab_hcover(kpart) ! --- offset for pbcs ! Omp master doesn't include a implicit barrier. We want master ! to be finished with comms before calling the multiply kernels ! hence the explicit barrier !$omp end master !$omp barrier - + if(a_b_c%mult_type.eq.1) then ! C is full mult - call m_kern_max( k_off,kpart,ib_nd_acc_rem, ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem,ibndimj_rem,& + call m_kern_max( k_off,kpart,& + part_array(ib_nd_acc_rem_beg:ib_nd_acc_rem_end), & + part_array(ibind_rem_beg:ibind_rem_end),& + part_array(nbnab_rem_beg:nbnab_rem_end),& + ibpart_rem,& + part_array(ibseq_rem_beg:ibseq_rem_end),& + part_array(ibndimj_rem_beg:ibndimj_rem_end),& atrans,b_rem,c,a_b_c%ahalo,a_b_c%chalo,a_b_c%ltrans,& a_b_c%bmat(1)%mx_abs,a_b_c%parts%mx_mem_grp, & a_b_c%prim%mx_iprim, lena, lenb_rem, lenc) else if(a_b_c%mult_type.eq.2) then ! A is partial mult - call m_kern_min( k_off,kpart,ib_nd_acc_rem, ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem,ibndimj_rem,& + call m_kern_min( k_off,kpart, & + part_array(ib_nd_acc_rem_beg:ib_nd_acc_rem_end), & + part_array(ibind_rem_beg:ibind_rem_end),& + part_array(nbnab_rem_beg:nbnab_rem_end),& + ibpart_rem,& + part_array(ibseq_rem_beg:ibseq_rem_end),& + part_array(ibndimj_rem_beg:ibndimj_rem_end),& atrans,b_rem,c,a_b_c%ahalo,a_b_c%chalo,a_b_c%ltrans,& a_b_c%bmat(1)%mx_abs,a_b_c%parts%mx_mem_grp, & a_b_c%prim%mx_iprim, lena, lenb_rem, lenc) From ed3cc8f1ad11dddb5a7b99f95531d8d08322a47c Mon Sep 17 00:00:00 2001 From: Lionel Date: Thu, 30 Nov 2023 19:12:53 +0100 Subject: [PATCH 022/249] reworked exx tests in testsuite --- ...C_PBE_DZP_noPP_CQ.ion => C_PBE_DZP_CQ.ion} | 3540 ++++++++------- .../Conquest_coord | 20 +- .../Conquest_input | 4 +- .../Conquest_out.ref | 56 +- .../H_PBE_SZ_CQ.ion | 8 +- .../test_005_isol_C2H4_4proc_PBE0GTO/C.gto | 30 +- ...C_PBE_DZP_noPP_CQ.ion => C_PBE_SZP_CQ.ion} | 3848 +++++++---------- .../Conquest_coord | 20 +- .../Conquest_input | 4 +- .../Conquest_out.ref | 56 +- .../test_005_isol_C2H4_4proc_PBE0GTO/H.gto | 6 +- .../H_PBE_SZ_CQ.ion | 8 +- 12 files changed, 3345 insertions(+), 4255 deletions(-) rename testsuite/test_004_isol_C2H4_4proc_PBE0CRI/{C_PBE_DZP_noPP_CQ.ion => C_PBE_DZP_CQ.ion} (62%) rename testsuite/test_005_isol_C2H4_4proc_PBE0GTO/{C_PBE_DZP_noPP_CQ.ion => C_PBE_SZP_CQ.ion} (52%) diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_noPP_CQ.ion b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_CQ.ion similarity index 62% rename from testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_noPP_CQ.ion rename to testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_CQ.ion index 4670b2421..a671a58e1 100644 --- a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_noPP_CQ.ion +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_CQ.ion @@ -1,12 +1,12 @@ Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 - Date generated : 2023/11/07 at 16:52 + Date generated : 2023/11/30 at 18:12 Hamann code version : v3.3.1 Hamann input file name: C.in (appended at end of file) - Core radii (bohr) : l=0 1.200 l=1 1.250 l=2 1.250 + Core radii (bohr) : l=0 1.200 l=1 1.250 2 valence shells : 2s 2p XC functional code : 000101 XC description : GGA PBE96 @@ -18,7 +18,7 @@ n = 2, l = 0, 2 zetas Radii: 6.25 3.17 n = 2, l = 1, 2 zetas Radii: 6.25 3.17 -n = 2, l = 2, 1 zetas, polarisation shell +n = 3, l = 2, 1 zetas, perturbative polarisation shell Radii: 6.25 @@ -32,160 +32,160 @@ C # Label 12.0100000000 # Mass 0.0000000000 # Self energy 2 5 # Lmax for basis, no of orbitals - 2 5 # Lmax for projectors, no of proj + 1 4 # Lmax for projectors, no of proj # PAOs:_______________ 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population 625 0.0100114372662820 6.2471368541599936 - 0.00000000000 0.36399167362 - 0.01001143727 0.36419984925 - 0.02002287453 0.36482394185 - 0.03003431180 0.36586265062 - 0.04004574907 0.36731381170 - 0.05005718633 0.36917440440 - 0.06006862360 0.37144056003 - 0.07008006086 0.37410757296 - 0.08009149813 0.37716991424 - 0.09010293540 0.38062124746 - 0.10011437266 0.38445444690 - 0.11012580993 0.38866161786 - 0.12013724720 0.39323411914 - 0.13014868446 0.39816258749 - 0.14016012173 0.40343696404 - 0.15017155899 0.40904652252 - 0.16018299626 0.41497989917 - 0.17019443353 0.42122512432 - 0.18020587079 0.42776965534 - 0.19021730806 0.43460041102 - 0.20022874533 0.44170380713 - 0.21024018259 0.44906579308 - 0.22025161986 0.45667188951 - 0.23026305712 0.46450722669 - 0.24027449439 0.47255658363 - 0.25028593166 0.48080442769 - 0.26029736892 0.48923495459 - 0.27030880619 0.49783212867 - 0.28032024346 0.50657972334 - 0.29033168072 0.51546136140 - 0.30034311799 0.52446055534 - 0.31035455525 0.53356074729 - 0.32036599252 0.54274534858 - 0.33037742979 0.55199777885 - 0.34038886705 0.56130150445 - 0.35040030432 0.57064007617 - 0.36041174159 0.57999716606 - 0.37042317885 0.58935660333 - 0.38043461612 0.59870240926 - 0.39044605338 0.60801883090 - 0.40045749065 0.61729037364 - 0.41046892792 0.62650183243 - 0.42048036518 0.63563832171 - 0.43049180245 0.64468530388 - 0.44050323972 0.65362861637 - 0.45051467698 0.66245449708 - 0.46052611425 0.67114960841 - 0.47053755152 0.67970105957 - 0.48054898878 0.68809642733 - 0.49056042605 0.69632377516 - 0.50057186331 0.70437167058 - 0.51058330058 0.71222920100 - 0.52059473785 0.71988598776 - 0.53060617511 0.72733219853 - 0.54061761238 0.73455855806 - 0.55062904965 0.74155635722 - 0.56064048691 0.74831746042 - 0.57065192418 0.75483431138 - 0.58066336144 0.76109993731 - 0.59067479871 0.76710795151 - 0.60068623598 0.77285255437 - 0.61069767324 0.77832853292 - 0.62070911051 0.78353125884 - 0.63072054778 0.78845668509 - 0.64073198504 0.79310134109 - 0.65074342231 0.79746232654 - 0.66075485957 0.80153730401 - 0.67076629684 0.80532449019 - 0.68077773411 0.80882264600 - 0.69078917137 0.81203106547 - 0.70080060864 0.81494956364 - 0.71081204591 0.81757846333 - 0.72082348317 0.81991858093 - 0.73083492044 0.82197121134 - 0.74084635770 0.82373811199 - 0.75085779497 0.82522148608 - 0.76086923224 0.82642396505 - 0.77088066950 0.82734859045 - 0.78089210677 0.82799879512 - 0.79090354404 0.82837838387 - 0.80091498130 0.82849151365 - 0.81092641857 0.82834267334 - 0.82093785584 0.82793666314 - 0.83094929310 0.82727857375 - 0.84096073037 0.82637376519 - 0.85097216763 0.82522784564 - 0.86098360490 0.82384665006 - 0.87099504217 0.82223621884 - 0.88100647943 0.82040277647 - 0.89101791670 0.81835271034 - 0.90102935397 0.81609254967 - 0.91104079123 0.81362894471 - 0.92105222850 0.81096864617 - 0.93106366576 0.80811848509 - 0.94107510303 0.80508535302 - 0.95108654030 0.80187618275 - 0.96109797756 0.79849792950 - 0.97110941483 0.79495755273 - 0.98112085210 0.79126199854 - 0.99113228936 0.78741818276 - 1.00114372663 0.78343297477 - 1.01115516389 0.77931318204 - 1.02116660116 0.77506553555 - 1.03117803843 0.77069667601 - 1.04118947569 0.76621314088 - 1.05120091296 0.76162135246 - 1.06121235023 0.75692760677 - 1.07122378749 0.75213806342 - 1.08123522476 0.74725873651 - 1.09124666202 0.74229548650 - 1.10125809929 0.73725401298 - 1.11126953656 0.73213984863 - 1.12128097382 0.72695835401 - 1.13129241109 0.72171471351 - 1.14130384836 0.71641393218 - 1.15131528562 0.71106083365 - 1.16132672289 0.70566005900 - 1.17133816015 0.70021606656 - 1.18134959742 0.69473313269 - 1.19136103469 0.68921535345 - 1.20137247195 0.68366664722 - 1.21138390922 0.67809075792 - 1.22139534649 0.67249126266 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 0.70566005899 + 1.17133816015 0.70021606655 + 1.18134959742 0.69473313268 + 1.19136103469 0.68921535344 + 1.20137247195 0.68366664721 + 1.21138390922 0.67809075791 + 1.22139534649 0.67249126265 1.23140678375 0.66687158021 1.24141822102 0.66123498037 - 1.25142965829 0.65558458818 + 1.25142965829 0.65558458817 1.26144109555 0.64992338943 1.27145253282 0.64425423601 - 1.28146397008 0.63857985088 - 1.29147540735 0.63290283291 - 1.30148684462 0.62722566157 + 1.28146397008 0.63857985087 + 1.29147540735 0.63290283290 + 1.30148684462 0.62722566156 1.31149828188 0.62155070145 - 1.32150971915 0.61588020660 + 1.32150971915 0.61588020659 1.33152115642 0.61021632467 1.34153259368 0.60456110105 1.35154403095 0.59891648268 1.36155546821 0.59328432186 1.37156690548 0.58766637985 - 1.38157834275 0.58206433038 - 1.39158978001 0.57647976300 + 1.38157834275 0.58206433037 + 1.39158978001 0.57647976299 1.40160121728 0.57091418635 1.41161265455 0.56536903127 - 1.42162409181 0.55984565385 - 1.43163552908 0.55434533830 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 1.44164696634 0.54886929979 1.45165840361 0.54341868713 1.46166984088 0.53799458539 - 1.47168127814 0.53259801840 + 1.47168127814 0.53259801839 1.48169271541 0.52722995118 - 1.49170415268 0.52189129228 + 1.49170415268 0.52189129227 1.50171558994 0.51658289600 1.51172702721 0.51130556460 1.52173846447 0.50606005033 @@ -200,17 +200,17 @@ C # Label 1.61184139987 0.46038404279 1.62185283714 0.45548842627 1.63186427440 0.45063012880 - 1.64187571167 0.44580944045 + 1.64187571167 0.44580944046 1.65188714894 0.44102662238 1.66189858620 0.43628190806 - 1.67191002347 0.43157550452 + 1.67191002347 0.43157550453 1.68192146074 0.42690759344 1.69193289800 0.42227833226 1.70194433527 0.41768785525 1.71195577253 0.41313627453 1.72196720980 0.40862368103 1.73197864707 0.40415014546 - 1.74199008433 0.39971571919 + 1.74199008433 0.39971571920 1.75200152160 0.39532043517 1.76201295887 0.39096430870 1.77202439613 0.38664733830 @@ -219,82 +219,82 @@ C # Label 1.80205870793 0.37393111281 1.81207014520 0.36977044244 1.82208158246 0.36564869491 - 1.83209301973 0.36156578324 + 1.83209301973 0.36156578325 1.84210445700 0.35752160855 1.85211589426 0.35351606056 1.86212733153 0.34954901824 - 1.87213876879 0.34562035030 + 1.87213876879 0.34562035031 1.88215020606 0.34172991577 - 1.89216164333 0.33787756443 + 1.89216164333 0.33787756444 1.90217308059 0.33406313738 1.91218451786 0.33028646743 1.92219595513 0.32654737960 1.93220739239 0.32284569154 1.94221882966 0.31918121391 - 1.95223026692 0.31555375083 + 1.95223026692 0.31555375084 1.96224170419 0.31196310022 - 1.97225314146 0.30840905417 + 1.97225314146 0.30840905418 1.98226457872 0.30489139933 1.99227601599 0.30140991718 2.00228745326 0.29796438442 2.01229889052 0.29455457324 - 2.02231032779 0.29118025163 - 2.03232176506 0.28784118368 - 2.04233320232 0.28453712982 + 2.02231032779 0.29118025164 + 2.03232176506 0.28784118369 + 2.04233320232 0.28453712983 2.05234463959 0.28126784712 - 2.06235607685 0.27803308950 - 2.07236751412 0.27483260804 - 2.08237895139 0.27166615113 - 2.09239038865 0.26853346475 + 2.06235607685 0.27803308951 + 2.07236751412 0.27483260805 + 2.08237895139 0.27166615114 + 2.09239038865 0.26853346476 2.10240182592 0.26543429267 2.11241326319 0.26236837662 2.12242470045 0.25933545654 2.13243613772 0.25633527074 2.14244757498 0.25336755607 - 2.15245901225 0.25043204810 + 2.15245901225 0.25043204811 2.16247044952 0.24752848130 2.17248188678 0.24465658917 - 2.18249332405 0.24181610439 - 2.19250476132 0.23900675901 + 2.18249332405 0.24181610440 + 2.19250476132 0.23900675902 2.20251619858 0.23622828454 2.21252763585 0.23348041207 2.22253907311 0.23076287245 - 2.23255051038 0.22807539637 - 2.24256194765 0.22541771449 - 2.25257338491 0.22278955753 + 2.23255051038 0.22807539638 + 2.24256194765 0.22541771450 + 2.25257338491 0.22278955754 2.26258482218 0.22019065641 - 2.27259625945 0.21762074229 + 2.27259625945 0.21762074230 2.28260769671 0.21507954675 - 2.29261913398 0.21256680178 + 2.29261913398 0.21256680179 2.30263057124 0.21008223997 2.31264200851 0.20762559449 - 2.32265344578 0.20519659925 + 2.32265344578 0.20519659926 2.33266488304 0.20279498895 2.34267632031 0.20042049910 - 2.35268775758 0.19807286616 + 2.35268775758 0.19807286617 2.36269919484 0.19575182758 - 2.37271063211 0.19345712182 + 2.37271063211 0.19345712183 2.38272206938 0.19118848848 - 2.39273350664 0.18894566827 - 2.40274494391 0.18672840315 + 2.39273350664 0.18894566828 + 2.40274494391 0.18672840316 2.41275638117 0.18453643631 - 2.42276781844 0.18236951223 + 2.42276781844 0.18236951224 2.43277925571 0.18022737676 2.44279069297 0.17810977712 - 2.45280213024 0.17601646194 + 2.45280213024 0.17601646195 2.46281356751 0.17394718134 - 2.47282500477 0.17190168690 - 2.48283644204 0.16987973175 + 2.47282500477 0.17190168691 + 2.48283644204 0.16987973176 2.49284787930 0.16788107057 2.50285931657 0.16590545960 - 2.51287075384 0.16395265672 - 2.52288219110 0.16202242143 - 2.53289362837 0.16011451489 + 2.51287075384 0.16395265673 + 2.52288219110 0.16202242144 + 2.53289362837 0.16011451490 2.54290506564 0.15822869993 - 2.55291650290 0.15636474108 - 2.56292794017 0.15452240459 - 2.57293937743 0.15270145844 - 2.58295081470 0.15090167235 + 2.55291650290 0.15636474109 + 2.56292794017 0.15452240460 + 2.57293937743 0.15270145845 + 2.58295081470 0.15090167236 2.59296225197 0.14912281781 2.60297368923 0.14736466808 2.61298512650 0.14562699819 @@ -305,26 +305,26 @@ C # Label 2.66304231283 0.13723809910 2.67305375010 0.13561868528 2.68306518736 0.13401822729 - 2.69307662463 0.13243651472 - 2.70308806190 0.13087333902 - 2.71309949916 0.12932849345 + 2.69307662463 0.13243651473 + 2.70308806190 0.13087333903 + 2.71309949916 0.12932849346 2.72311093643 0.12780177314 2.73312237369 0.12629297504 2.74313381096 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1.87303689085 0.29345464842 1.88305313091 0.28790307464 1.89306937097 0.28241924329 1.90308561103 0.27700288982 1.91310185109 0.27165373607 1.92311809114 0.26637149100 - 1.93313433120 0.26115585139 + 1.93313433120 0.26115585140 1.94315057126 0.25600650258 - 1.95316681132 0.25092311903 + 1.95316681132 0.25092311904 1.96318305138 0.24590536505 1.97319929143 0.24095289533 - 1.98321553149 0.23606535555 - 1.99323177155 0.23124238295 - 2.00324801161 0.22648360684 + 1.98321553149 0.23606535556 + 1.99323177155 0.23124238296 + 2.00324801161 0.22648360685 2.01326425167 0.22178864913 - 2.02328049173 0.21715712479 + 2.02328049173 0.21715712480 2.03329673178 0.21258864239 2.04331297184 0.20808280447 - 2.05332921190 0.20363920803 + 2.05332921190 0.20363920804 2.06334545196 0.19925744495 2.07336169202 0.19493710234 2.08337793207 0.19067776297 2.09339417213 0.18647900561 - 2.10341041219 0.18234040541 + 2.10341041219 0.18234040542 2.11342665225 0.17826153421 2.12344289231 0.17424196086 2.13345913236 0.17028125155 @@ -893,17 +893,17 @@ C # Label 2.27368649318 0.12076507112 2.28370273323 0.11763425459 2.29371897329 0.11455520443 - 2.30373521335 0.11152747767 + 2.30373521335 0.11152747768 2.31375145341 0.10855063243 2.32376769347 0.10562422800 - 2.33378393352 0.10274782496 + 2.33378393352 0.10274782497 2.34380017358 0.09992098536 2.35381641364 0.09714327274 2.36383265370 0.09441425231 - 2.37384889376 0.09173349100 + 2.37384889376 0.09173349101 2.38386513381 0.08910055760 2.39388137387 0.08651502279 - 2.40389761393 0.08397645927 + 2.40389761393 0.08397645928 2.41391385399 0.08148444185 2.42393009405 0.07903854748 2.43394633411 0.07663835533 @@ -914,8 +914,8 @@ C # Label 2.48402753440 0.06530836429 2.49404377445 0.06317368164 2.50406001451 0.06108182330 - 2.51407625457 0.05903238844 - 2.52409249463 0.05702497896 + 2.51407625457 0.05903238845 + 2.52409249463 0.05702497897 2.53410873469 0.05505919950 2.54412497474 0.05313465749 2.55414121480 0.05125096316 @@ -930,7 +930,7 @@ C # Label 2.64428737532 0.03607297844 2.65430361538 0.03457696218 2.66431985544 0.03311769903 - 2.67433609550 0.03169483471 + 2.67433609550 0.03169483472 2.68435233556 0.03030801801 2.69436857561 0.02895690072 2.70438481567 0.02764113771 @@ -949,7 +949,7 @@ C # Label 2.83459593643 0.01360196878 2.84461217648 0.01274663194 2.85462841654 0.01192183709 - 2.86464465660 0.01112728746 + 2.86464465660 0.01112728747 2.87466089666 0.01036268923 2.88467713672 0.00962775151 2.89469337678 0.00892218635 @@ -982,44 +982,44 @@ C # Label 3.16513185834 0.00000000000 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population 625 0.0100114372662820 6.2471368541599936 - 0.00000000000 2.79225876702 - 0.01001143727 2.79173341856 - 0.02002287453 2.79015801570 - 0.03003431180 2.78753449595 - 0.04004574907 2.78386608787 - 0.05005718633 2.77915731084 - 0.06006862360 2.77341397462 - 0.07008006086 2.76664317828 - 0.08009149813 2.75885330861 - 0.09010293540 2.75005403755 - 0.10011437266 2.74025631865 - 0.11012580993 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0.24027449439 2.50735052893 - 0.25028593166 2.48472618256 - 0.26029736892 2.46144099303 - 0.27030880619 2.43752463735 + 0.24027449439 2.50735052892 + 0.25028593166 2.48472618255 + 0.26029736892 2.46144099302 + 0.27030880619 2.43752463734 0.28032024346 2.41300750003 - 0.29033168072 2.38792060292 - 0.30034311799 2.36229553138 + 0.29033168072 2.38792060291 + 0.30034311799 2.36229553137 0.31035455525 2.33616435732 - 0.32036599252 2.30955955935 + 0.32036599252 2.30955955934 0.33037742979 2.28251394048 0.34038886705 2.25506054400 0.35040030432 2.22723256780 - 0.36041174159 2.19906327791 - 0.37042317885 2.17058592163 + 0.36041174159 2.19906327790 + 0.37042317885 2.17058592162 0.38043461612 2.14183364089 0.39044605338 2.11283938644 0.40045749065 2.08363583334 @@ -1027,26 +1027,26 @@ C # Label 0.42048036518 2.02472966002 0.43049180245 1.99509028116 0.44050323972 1.96536793555 - 0.45051467698 1.93559273797 - 0.46052611425 1.90579407880 - 0.47053755152 1.87600056327 + 0.45051467698 1.93559273796 + 0.46052611425 1.90579407879 + 0.47053755152 1.87600056326 0.48054898878 1.84623995568 0.49056042605 1.81653912895 - 0.50057186331 1.78692401953 - 0.51058330058 1.75741958799 - 0.52059473785 1.72804978528 + 0.50057186331 1.78692401952 + 0.51058330058 1.75741958798 + 0.52059473785 1.72804978527 0.53060617511 1.69883752474 - 0.54061761238 1.66980465974 + 0.54061761238 1.66980465973 0.55062904965 1.64097196693 0.56064048691 1.61235913505 0.57065192418 1.58398475886 0.58066336144 1.55586633821 0.59067479871 1.52802028182 - 0.60068623598 1.50046191554 - 0.61069767324 1.47320549465 + 0.60068623598 1.50046191553 + 0.61069767324 1.47320549464 0.62070911051 1.44626421995 0.63072054778 1.41965025714 - 0.64073198504 1.39337475917 + 0.64073198504 1.39337475916 0.65074342231 1.36744789106 0.66075485957 1.34187885694 0.67076629684 1.31667592873 @@ -1055,17 +1055,17 @@ C # Label 0.70080060864 1.24333315305 0.71081204591 1.21965979282 0.72082348317 1.19638099285 - 0.73083492044 1.17350008453 - 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0.53141284096 - 1.17133816015 0.52252942331 + 1.16132672289 0.53141284095 + 1.17133816015 0.52252942330 1.18134959742 0.51382158987 1.19136103469 0.50528420052 1.20137247195 0.49691238622 @@ -1118,15 +1118,15 @@ C # Label 1.33152115642 0.40138893945 1.34153259368 0.39495605950 1.35154403095 0.38864052358 - 1.36155546821 0.38243991893 + 1.36155546821 0.38243991892 1.37156690548 0.37635188813 1.38157834275 0.37037412765 1.39158978001 0.36450438648 1.40160121728 0.35874046471 - 1.41161265455 0.35308021234 - 1.42162409181 0.34752152791 + 1.41161265455 0.35308021233 + 1.42162409181 0.34752152790 1.43163552908 0.34206235736 - 1.44164696634 0.33670069280 + 1.44164696634 0.33670069279 1.45165840361 0.33143457135 1.46166984088 0.32626207404 1.47168127814 0.32118132473 @@ -1211,7 +1211,7 @@ C # Label 2.26258482218 0.10207512264 2.27259625945 0.10070685519 2.28260769671 0.09935907350 - 2.29261913398 0.09803143345 + 2.29261913398 0.09803143346 2.30263057124 0.09672359738 2.31264200851 0.09543523390 2.32265344578 0.09416601783 @@ -1277,7 +1277,7 @@ C # Label 2.92333968175 0.04364006882 2.93335111902 0.04310578650 2.94336255629 0.04257864441 - 2.95337399355 0.04205853570 + 2.95337399355 0.04205853571 2.96338543082 0.04154535531 2.97339686809 0.04103899988 2.98340830535 0.04053936779 @@ -1298,7 +1298,7 @@ C # Label 3.13357986435 0.03378744058 3.14359130161 0.03338283587 3.15360273888 0.03298345955 - 3.16361417615 0.03258923593 + 3.16361417615 0.03258923594 3.17362561341 0.03220009051 3.18363705068 0.03181594999 3.19364848794 0.03143674222 @@ -1538,7 +1538,7 @@ C # Label 5.53632480825 0.00160642467 5.54633624552 0.00157682465 5.55634768279 0.00154748072 - 5.56635912005 0.00151838993 + 5.56635912005 0.00151838994 5.57637055732 0.00148954938 5.58638199459 0.00146095617 5.59639343185 0.00143260746 @@ -1609,25 +1609,25 @@ C # Label 6.24713685416 0.00000000000 1 2 2 0 0.000000 #orbital l, n, z, is_polarized, population 317 0.0100162400580454 3.1651318583423453 - 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- 0.68110432395 1.76423257680 + 0.68110432395 1.76423257681 0.69112056401 1.72840049507 0.70113680406 1.69313818686 0.71115304412 1.65845275858 @@ -1728,7 +1728,7 @@ C # Label 1.16188384673 0.65434295158 1.17190008679 0.64149847461 1.18191632685 0.62891386358 - 1.19193256691 0.61658157041 + 1.19193256691 0.61658157040 1.20194880697 0.60449444658 1.21196504702 0.59264574394 1.22198128708 0.58102911181 @@ -1751,7 +1751,7 @@ C # Label 1.39225736807 0.41437110508 1.40227360813 0.40615422242 1.41228984818 0.39809156371 - 1.42230608824 0.39018003866 + 1.42230608824 0.39018003865 1.43232232830 0.38241662664 1.44233856836 0.37479837498 1.45235480842 0.36732239719 @@ -1926,658 +1926,658 @@ C # Label 3.14509937823 0.00001867675 3.15511561828 0.00000464352 3.16513185834 0.00000000000 - 2 2 1 1 0.000000 #orbital l, n, z, is_polarized, population + 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population 625 0.0100114372662820 6.2471368541599936 - 0.00000000000 0.14317216871 - 0.01001143727 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0.00000000000 7.50843237499 0.01007315314 7.50457004431 0.02014630629 7.49300097717 0.03021945943 7.47377813983 - 0.04029261258 7.44698940265 - 0.05036576572 7.41275668339 - 0.06043891887 7.37123486809 - 0.07051207201 7.32261044426 - 0.08058522515 7.26709985034 - 0.09065837830 7.20494757851 - 0.10073153144 7.13642404082 - 0.11080468459 7.06182321194 - 0.12087783773 6.98146010174 - 0.13095099088 6.89566805187 - 0.14102414402 6.80479591006 - 0.15109729717 6.70920510246 - 0.16117045031 6.60926663321 + 0.04029261258 7.44698940019 + 0.05036576572 7.41275668159 + 0.06043891887 7.37123486782 + 0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 0.17124360345 6.50535804402 0.18131675660 6.39786037750 0.19138990974 6.28715515617 - 0.20146306289 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0.97709585500 1.87961404763 - 0.98716900815 1.78274625173 - 0.99724216129 1.67958781719 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 1.00731531444 1.57125660564 - 1.01738846758 1.45891526419 - 1.02746162072 1.34375797738 - 1.03753477387 1.22699697046 - 1.04760792701 1.10984890124 - 1.05768108016 0.99352130547 - 1.06775423330 0.87919925364 - 1.07782738645 0.76803236057 - 1.08790053959 0.66112230072 - 1.09797369273 0.55951096569 - 1.10804684588 0.46416938424 - 1.11811999902 0.37598752928 - 1.12819315217 0.29576510389 - 1.13826630531 0.22420342253 - 1.14833945846 0.16189843846 - 1.15841261160 0.10933499208 - 1.16848576475 0.06688232295 - 1.17855891789 0.03476074532 - 1.18863207103 0.01315963063 - 1.19870522418 0.00240072995 - 1.20877837732 0.00003668748 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 1.21885153047 0.00000000000 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry 128 0.0100662830049427 1.2784179416277266 - 0.00000000000 31.25755834855 - 0.01006628300 31.23086897306 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 0.02013256601 31.15097581211 0.03019884901 31.01840453115 0.04026513202 30.83402406279 - 0.05033141502 30.59903705815 + 0.05033141502 30.59903705834 0.06039769803 30.31496622860 0.07046398103 29.98363705932 - 0.08053026404 29.60715737620 + 0.08053026404 29.60715736163 0.09059654704 29.18789366056 - 0.10066283005 28.72844486913 + 0.10066283005 28.72844486012 0.11072911305 28.23161368982 - 0.12079539606 27.70037611349 + 0.12079539606 27.70037611243 0.13086167906 27.13784925934 - 0.14092796207 26.54725827218 - 0.15099424507 25.93190252310 - 0.16106052808 25.29512168543 - 0.17112681108 24.64026206635 - 0.18119309409 23.97064368739 - 0.19125937709 23.28952852136 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 0.20132566010 22.60009030991 - 0.21139194310 21.90538631545 + 0.21139194310 21.90538631325 0.22145822611 21.20833135831 0.23152450911 20.51167452084 0.24159079212 19.81797855134 @@ -2848,10 +2848,10 @@ C # Label 0.41271760320 9.88422360548 0.42278388621 9.43206880110 0.43285016921 8.99213518846 - 0.44291645222 8.56363581213 - 0.45298273522 8.14579214418 - 0.46304901823 7.73785302298 - 0.47311530123 7.33911209748 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 0.48318158424 6.94892340729 0.49324786724 6.56671495839 0.50331415025 6.19200010751 @@ -2865,37 +2865,37 @@ C # Label 0.58384441429 3.43877983279 0.59391069729 3.12628047812 0.60397698030 2.82191908045 - 0.61404326330 2.52623216602 - 0.62410954631 2.23980336859 - 0.63417582931 1.96324956624 - 0.64424211232 1.69720643202 - 0.65430839532 1.44231371356 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 0.66437467833 1.19920051114 - 0.67444096133 0.96847083343 - 0.68450724434 0.75068969580 - 0.69457352734 0.54637000819 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 0.70463981035 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0.01006628300 -24.71148359300 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 0.02013256601 -24.57456970669 0.03019884901 -24.34772766816 - 0.04026513202 -24.03296152285 + 0.04026513202 -24.03296152275 0.05033141502 -23.63304198503 - 0.06039769803 -23.15147204679 - 0.07046398103 -22.59244368192 - 0.08053026404 -21.96078617636 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 0.09059654704 -21.26190693797 0.10066283005 -20.50172549625 0.11072911305 -19.68660174827 0.12079539606 -18.82325946025 0.13086167906 -17.91870605244 - 0.14092796207 -16.98014989823 - 0.15099424507 -16.01491618135 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 0.16106052808 -15.03036260745 - 0.17112681108 -14.03379605062 - 0.18119309409 -13.03239129813 - 0.19125937709 -12.03311303178 - 0.20132566010 -11.04264201131 - 0.21139194310 -10.06730650367 + 0.17112681108 -14.03379605000 + 0.18119309409 -13.03239129823 + 0.19125937709 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0.46304901823 1.77625125236 - 0.47311530123 1.84338195075 - 0.48318158424 1.90376278536 - 0.49324786724 1.95997109285 - 0.50331415025 2.01429620733 - 0.51338043325 2.06871495639 - 0.52344671626 2.12487363204 - 0.53351299926 2.18407653748 - 0.54357928227 2.24728108699 - 0.55364556527 2.31509933707 - 0.56371184828 2.38780571558 - 0.57377813128 2.46535061491 - 0.58384441429 2.54737943090 - 0.59391069729 2.63325654046 - 0.60397698030 2.72209364336 - 0.61404326330 2.81278182905 + 0.33218733916 -1.15414596241 + 0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 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1.91218451786 -0.15274372257 - 1.92219595513 -0.14940344067 - 1.93220739239 -0.14613931875 + 1.91218451786 -0.15274372258 + 1.92219595513 -0.14940344068 + 1.93220739239 -0.14613931876 1.94221882966 -0.14294947445 - 1.95223026692 -0.13983206895 + 1.95223026692 -0.13983206896 1.96224170419 -0.13678530789 1.97225314146 -0.13380744168 1.98226457872 -0.13089676619 1.99227601599 -0.12805162290 - 2.00228745326 -0.12527039891 + 2.00228745326 -0.12527039892 2.01229889052 -0.12255152689 2.02231032779 -0.11989348472 2.03232176506 -0.11729479505 2.04233320232 -0.11475402467 - 2.05234463959 -0.11226978361 - 2.06235607685 -0.10984072422 + 2.05234463959 -0.11226978362 + 2.06235607685 -0.10984072423 2.07236751412 -0.10746554003 2.08237895139 -0.10514296430 - 2.09239038865 -0.10287176891 + 2.09239038865 -0.10287176892 2.10240182592 -0.10065076271 - 2.11241326319 -0.09847879008 + 2.11241326319 -0.09847879009 2.12242470045 -0.09635472943 - 2.13243613772 -0.09427749128 + 2.13243613772 -0.09427749129 2.14244757498 -0.09224601705 2.15245901225 -0.09025927707 2.16247044952 -0.08831626917 - 2.17248188678 -0.08641601721 - 2.18249332405 -0.08455756947 + 2.17248188678 -0.08641601722 + 2.18249332405 -0.08455756948 2.19250476132 -0.08273999741 - 2.20251619858 -0.08096239424 + 2.20251619858 -0.08096239425 2.21252763585 -0.07922387373 2.22253907311 -0.07752356917 2.23255051038 -0.07586063229 @@ -3423,53 +3293,53 @@ C # Label 2.26258482218 -0.07108780499 2.27259625945 -0.06956619771 2.28260769671 -0.06807796726 - 2.29261913398 -0.06662236164 + 2.29261913398 -0.06662236165 2.30263057124 -0.06519864333 2.31264200851 -0.06380608929 2.32265344578 -0.06244399066 - 2.33266488304 -0.06111165268 - 2.34267632031 -0.05980839491 + 2.33266488304 -0.06111165269 + 2.34267632031 -0.05980839492 2.35268775758 -0.05853355093 - 2.36269919484 -0.05728646848 - 2.37271063211 -0.05606650964 + 2.36269919484 -0.05728646849 + 2.37271063211 -0.05606650965 2.38272206938 -0.05487305062 2.39273350664 -0.05370548196 2.40274494391 -0.05256320856 2.41275638117 -0.05144564955 2.42276781844 -0.05035223836 - 2.43277925571 -0.04928242262 + 2.43277925571 -0.04928242263 2.44279069297 -0.04823566402 2.45280213024 -0.04721143815 2.46281356751 -0.04620923433 2.47282500477 -0.04522855536 - 2.48283644204 -0.04426891726 + 2.48283644204 -0.04426891727 2.49284787930 -0.04332984897 2.50285931657 -0.04241089204 2.51287075384 -0.04151160003 2.52288219110 -0.04063153834 2.53289362837 -0.03977028349 2.54290506564 -0.03892742355 - 2.55291650290 -0.03810255694 + 2.55291650290 -0.03810255695 2.56292794017 -0.03729529481 2.57293937743 -0.03650524981 2.58295081470 -0.03573204494 2.59296225197 -0.03497530260 2.60297368923 -0.03423468348 - 2.61298512650 -0.03350985800 + 2.61298512650 -0.03350985801 2.62299656377 -0.03280052290 2.63300800103 -0.03210633545 2.64301943830 -0.03142694708 - 2.65303087556 -0.03076199675 - 2.66304231283 -0.03011115527 - 2.67305375010 -0.02947411674 - 2.68306518736 -0.02885058531 - 2.69307662463 -0.02824027091 - 2.70308806190 -0.02764288186 - 2.71309949916 -0.02705813741 - 2.72311093643 -0.02648576306 - 2.73312237369 -0.02592549050 + 2.65303087556 -0.03076199677 + 2.66304231283 -0.03011115532 + 2.67305375010 -0.02947411683 + 2.68306518736 -0.02885058541 + 2.69307662463 -0.02824027099 + 2.70308806190 -0.02764288190 + 2.71309949916 -0.02705813740 + 2.72311093643 -0.02648576304 + 2.73312237369 -0.02592549049 2.74313381096 -0.02537705712 - 2.75314524823 -0.02484020539 + 2.75314524823 -0.02484020540 2.76315668549 -0.02431468497 2.77316812276 -0.02380025070 2.78317956003 -0.02329666298 @@ -3488,8 +3358,8 @@ C # Label 2.91332824449 -0.01763732259 2.92333968175 -0.01726323027 2.93335111902 -0.01689697197 - 2.94336255629 -0.01653838077 - 2.95337399355 -0.01618729345 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 2.96338543082 -0.01584355040 2.97339686809 -0.01550699552 2.98340830535 -0.01517747617 @@ -3526,7 +3396,7 @@ C # Label 3.29376286061 -0.00775593124 3.30377429787 -0.00758795409 3.31378573514 -0.00742347372 - 3.32379717241 -0.00726241769 + 3.32379717241 -0.00726241770 3.33380860967 -0.00710471508 3.34382004694 -0.00695029645 3.35383148420 -0.00679909388 @@ -3821,106 +3691,106 @@ C # Label 6.24713685416 0.00000000000 # Vlocal:_______________________ 625 0.01001143727 6.24713685416 # npts, delta, cutoff - 0.00000000000 -6.83817027002 - 0.01001143727 -6.83773001618 - 0.02002287453 -6.83640967967 - 0.03003431180 -6.83421053663 - 0.04004574907 -6.83113470880 - 0.05005718633 -6.82718515424 - 0.06006862360 -6.82236565612 - 0.07008006086 -6.81668080883 - 0.08009149813 -6.81013600086 - 0.09010293540 -6.80273739689 - 0.10011437266 -6.79449191741 - 0.11012580993 -6.78540721756 - 0.12013724720 -6.77549166509 - 0.13014868446 -6.76475431684 - 0.14016012173 -6.75320489514 - 0.15017155899 -6.74085376307 - 0.16018299626 -6.72771189843 - 0.17019443353 -6.71379086644 - 0.18020587079 -6.69910279064 - 0.19021730806 -6.68366032155 - 0.20022874533 -6.66747660253 - 0.21024018259 -6.65056523198 - 0.22025161986 -6.63294022222 - 0.23026305712 -6.61461595416 - 0.24027449439 -6.59560712732 - 0.25028593166 -6.57592870569 - 0.26029736892 -6.55559585903 - 0.27030880619 -6.53462390003 - 0.28032024346 -6.51302821791 - 0.29033168072 -6.49082420881 - 0.30034311799 -6.46802720430 - 0.31035455525 -6.44465239845 - 0.32036599252 -6.42071477512 - 0.33037742979 -6.39622903640 - 0.34038886705 -6.37120953338 - 0.35040030432 -6.34567020126 - 0.36041174159 -6.31962449888 - 0.37042317885 -6.29308535527 - 0.38043461612 -6.26606512335 - 0.39044605338 -6.23857554192 - 0.40045749065 -6.21062770729 - 0.41046892792 -6.18223205435 - 0.42048036518 -6.15339834847 - 0.43049180245 -6.12413568717 - 0.44050323972 -6.09445251278 - 0.45051467698 -6.06435663523 - 0.46052611425 -6.03385526396 - 0.47053755152 -6.00295505027 - 0.48054898878 -5.97166213585 - 0.49056042605 -5.93998221065 - 0.50057186331 -5.90792057496 - 0.51058330058 -5.87548220787 - 0.52059473785 -5.84267183790 - 0.53060617511 -5.80949401699 - 0.54061761238 -5.77595319414 - 0.55062904965 -5.74205378994 - 0.56064048691 -5.70780026839 - 0.57065192418 -5.67319720693 - 0.58066336144 -5.63824936224 - 0.59067479871 -5.60296173284 - 0.60068623598 -5.56733961600 - 0.61069767324 -5.53138866105 - 0.62070911051 -5.49511491671 - 0.63072054778 -5.45852487499 + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 0.64073198504 -5.42162551041 - 0.65074342231 -5.38442431588 - 0.66075485957 -5.34692933564 - 0.67076629684 -5.30914919674 - 0.68077773411 -5.27109313869 - 0.69078917137 -5.23277104294 - 0.70080060864 -5.19419346140 - 0.71081204591 -5.15537164613 - 0.72082348317 -5.11631757815 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 0.73083492044 -5.07704399582 - 0.74084635770 -5.03756442322 - 0.75085779497 -4.99789319469 - 0.76086923224 -4.95804547758 - 0.77088066950 -4.91803728866 - 0.78089210677 -4.87788550483 - 0.79090354404 -4.83760786421 - 0.80091498130 -4.79722295840 - 0.81092641857 -4.75675021220 - 0.82093785584 -4.71620985050 - 0.83094929310 -4.67562285248 - 0.84096073037 -4.63501089122 - 0.85097216763 -4.59439626018 - 0.86098360490 -4.55380178706 - 0.87099504217 -4.51325073623 - 0.88100647943 -4.47276670180 - 0.89101791670 -4.43237349395 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 0.90102935397 -4.39209501982 - 0.91104079123 -4.35195516312 - 0.92105222850 -4.31197766442 - 0.93106366576 -4.27218600480 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 0.94107510303 -4.23260329512 - 0.95108654030 -4.19325217287 - 0.96109797756 -4.15415470894 - 0.97110941483 -4.11533232443 - 0.98112085210 -4.07680571861 - 0.99113228936 -4.03859480819 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 1.00114372663 -4.00071867763 1.01115516389 -3.96319553927 1.02116660116 -3.92604270249 @@ -4083,21 +3953,21 @@ C # Label 2.59296225197 -1.54264309624 2.60297368923 -1.53670963522 2.61298512650 -1.53082166207 - 2.62299656377 -1.52497869913 + 2.62299656377 -1.52497869912 2.63300800103 -1.51918022927 2.64301943830 -1.51342572955 - 2.65303087556 -1.50771466460 - 2.66304231283 -1.50204653101 - 2.67305375010 -1.49642084880 - 2.68306518736 -1.49083714819 - 2.69307662463 -1.48529496540 - 2.70308806190 -1.47979383527 - 2.71309949916 -1.47433330383 - 2.72311093643 -1.46891292369 - 2.73312237369 -1.46353225394 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 2.74313381096 -1.45819085976 - 2.75314524823 -1.45288831176 - 2.76315668549 -1.44762418818 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 2.77316812276 -1.44239807286 2.78317956003 -1.43720955567 2.79319099729 -1.43205823234 @@ -4722,12 +4592,11 @@ C 6.00 1 2 4 upf # # PSEUDOPOTENTIAL AND OPTIMIZATION # lmax -2 +1 # # l, rc, ep, ncon, nbas, qcut 0 1.20000 -0.50533 4 7 9.00000 1 1.25000 -0.19424 4 8 9.40000 -2 1.25000 0.10000 4 8 6.00000 # # LOCAL POTENTIAL # lloc, lpopt, rc(5), dvloc0 @@ -4737,7 +4606,6 @@ C 6.00 1 2 4 upf # l, nproj, debl 0 2 2.00000 1 2 1.50000 -2 1 1.50000 # # MODEL CORE CHARGE # icmod, fcfact, rcfact diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_coord b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_coord index 9eaad79b3..ce2e9ebf2 100644 --- a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_coord +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_coord @@ -1,10 +1,10 @@ - 28.345891868476 0.000000000000 0.000000000000 - 0.000000000000 28.345891868476 0.000000000000 - 0.000000000000 0.000000000000 28.345891868476 - 6 C H - 0.5000001426 0.5000001426 0.4553667965 1 T T T - 0.5000001426 0.5000001426 0.5446334887 1 T T T - 0.5620338706 0.5000001426 0.4176496987 2 T T T - 0.4379664146 0.5000001426 0.4176496987 2 T T T - 0.4379664146 0.5000001426 0.5823505865 2 T T T - 0.5620338706 0.5000001426 0.5823505865 2 T T T +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input index 3cc4abb07..7315fef45 100644 --- a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input @@ -31,7 +31,7 @@ EXX.Scheme 1 ## Atomic Information %block ChemicalSpeciesLabel -1 12.0110 C C_PBE_DZP_noPP_CQ.ion -2 1.0080 H H_PBE_SZ_CQ.ion +1 1.0080 H H_PBE_SZ_CQ.ion +2 12.0110 C C_PBE_DZP_CQ.ion %endblock diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref index 80393db43..8e97c4091 100644 --- a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref @@ -21,22 +21,22 @@ M.J.Gillan (Keele, UCL) ________________________________________________________________________ - Simulation cell dimensions: 28.3459 a0 x 28.3459 a0 x 28.3459 a0 + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 Atomic coordinates (a0) Atom X Y Z Species - 1 14.1729 14.1729 12.9078 1 - 2 14.1729 14.1729 15.4381 1 - 3 15.9314 14.1729 11.8387 2 - 4 12.4145 14.1729 11.8387 2 - 5 12.4145 14.1729 16.5072 2 - 6 15.9314 14.1729 16.5072 2 + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 Default k-point sampling of Gamma point only - This job was run on 2023/11/23 at 18:02 +0100 - Code was compiled on 2023/11/23 at 16:47 +0100 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-157-g463ca51c + This job was run on 2023/11/30 at 18:41 +0100 + Code was compiled on 2023/11/30 at 17:50 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-164-ga1b33add Job title: isolated C2H4 with PBE0 Job to be run: static calculation @@ -47,38 +47,38 @@ Non-spin-polarised electrons Solving for the K matrix using diagonalisation - Integration grid spacing: 0.221 a0 x 0.221 a0 x 0.221 a0 + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 Number of species: 2 -------------------------------------------------------- | # mass (au) Charge (e) SF Rad (a0) NSF Label | -------------------------------------------------------- - | 1 12.011 4.000 6.644 13 C | - | 2 1.008 1.000 7.086 1 H | + | 1 1.008 1.000 7.030 1 H | + | 2 12.011 4.000 6.576 13 C | -------------------------------------------------------- The calculation will be performed on 4 processes - The calculation will be performed on 8 threads + The calculation will be performed on 1 thread The functional used will be hyb PBE0 - PulayMixSC: Reached SCF tolerance of 0.93239E-07 after 12 iterations - | Number of electrons = 12.000005 - |* Harris-Foulkes energy = -14.111138181079795 Ha + PulayMixSC: Reached SCF tolerance of 0.76704E-07 after 13 iterations + | Number of electrons = 12.000010 + |* Harris-Foulkes energy = -14.102274671820403 Ha force: Forces on atoms (Ha/a0) force: Atom X Y Z - force: 1 0.0000812533 -0.0000014534 0.0043208765 - force: 2 -0.0000781495 -0.0000014559 -0.0042170335 - force: 3 0.0571535132 0.0000000055 -0.0363200137 - force: 4 -0.0571359241 0.0000000055 -0.0362905788 - force: 5 -0.0572916067 0.0000000055 0.0362628841 - force: 6 0.0572602518 0.0000000053 0.0362433886 + force: 1 0.0004796013 -0.0000000000 -0.0238436375 + force: 2 0.0005315662 0.0000000000 0.0237540243 + force: 3 0.0563034538 0.0000000000 -0.0368826786 + force: 4 0.0562097539 0.0000000000 0.0369369251 + force: 5 -0.0567147879 0.0000000000 0.0371320973 + force: 6 -0.0568080481 0.0000000000 -0.0370933325 - force: Maximum force : 0.05729161(Ha/a0) on atom 5 in x direction - force: Force Residual: 0.05536741 Ha/a0 - force: Total stress: -0.51956037 -0.00014893 -0.42356609 GPa + force: Maximum force : 0.05680805(Ha/a0) on atom 6 in x direction + force: Force Residual: 0.05684188 Ha/a0 + force: Total stress: -1.01490776 -0.00139755 -1.01029478 GPa BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file @@ -90,6 +90,6 @@ Warnings written to file Conquest_warnings; please check - Max total mem use is 2040.407 MB + Max total mem use is 2041.144 MB - Total run time was: 29.098 seconds + Total run time was: 25.272 seconds diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/H_PBE_SZ_CQ.ion b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/H_PBE_SZ_CQ.ion index 2e39a668c..134fc4206 100644 --- a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/H_PBE_SZ_CQ.ion +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/H_PBE_SZ_CQ.ion @@ -1,7 +1,7 @@ Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 - Date generated : 2023/11/22 at 16:57 + Date generated : 2021/02/06 at 16:18 Hamann code version : v3.3.1 @@ -31,7 +31,7 @@ H # Label # PAOs:_______________ 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population 673 0.0100108094935117 6.7272639796398339 - 0.00000000000 1.56155255225 + 0.00000000000 1.56155255224 0.01001080949 1.56134081579 0.02002161899 1.56070586103 0.03003242848 1.55964896338 @@ -67,7 +67,7 @@ H # Label 0.33035671329 1.36406934614 0.34036752278 1.35366472507 0.35037833227 1.34312046995 - 0.36038914177 1.33244641698 + 0.36038914177 1.33244641697 0.37039995126 1.32165227563 0.38041076075 1.31074763480 0.39042157025 1.29974196964 @@ -1047,7 +1047,7 @@ H # Label 0.53057290316 -0.99283426078 0.54058371265 -0.96689336359 0.55059452214 -0.94149588864 - 0.56060533164 -0.91666099966 + 0.56060533164 -0.91666099967 0.57061614113 -0.89240536932 0.58062695062 -0.86874310470 0.59063776012 -0.84568567394 diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C.gto b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C.gto index b82ff2b0b..fb84513f9 100644 --- a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C.gto +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C.gto @@ -1,22 +1,14 @@ C -5 +3 2S 3 2.0 0 - 3.0500154784 -0.8718503392 0.0000000000 - 0.1599863960 0.3605314399 0.0000000000 - 0.5242567438 0.8731953366 0.0000000000 -2S 3 0.0 0 - 2.9092424103 -1.5096533485 0.0000000000 - 0.5159011957 0.2911851271 0.0000000000 - 0.5158985859 1.4602371785 0.0000000000 + 3.0500154803 -0.8718503385 0.0000000000 + 0.1599863956 0.3605314379 0.0000000000 + 0.5242567425 0.8731953379 0.0000000000 2P 3 2.0 0 - 0.1720417081 0.1855258438 0.0000000000 - 2.7272258501 1.7315939949 0.0000000000 - 0.7055493715 0.8775500563 0.0000000000 -2P 3 0.0 0 - 0.6116431401 1.2729084036 0.0000000000 - 2.7574621645 2.4591356466 0.0000000000 - 1.4244909302 0.2396214052 0.0000000000 -2D 3 0.0 1 - 26.1890087133 -0.0196169809 0.0000000000 - 1.0205899537 0.1018320400 0.0000000000 - 0.1185788858 0.0603532608 0.0000000000 + 0.1720417090 0.1855258456 0.0000000000 + 2.7272258524 1.7315939925 0.0000000000 + 0.7055493743 0.8775500569 0.0000000000 +3D 3 0.0 1 + 86.0321546336 0.6114404190 0.0000000000 + 3.6206685167 1.5850293864 0.0000000000 + 0.5229417354 0.5889629298 0.0000000000 diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_DZP_noPP_CQ.ion b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_SZP_CQ.ion similarity index 52% rename from testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_DZP_noPP_CQ.ion rename to testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_SZP_CQ.ion index 4670b2421..d02721f29 100644 --- a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_DZP_noPP_CQ.ion +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/C_PBE_SZP_CQ.ion @@ -1,12 +1,12 @@ Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 - Date generated : 2023/11/07 at 16:52 + Date generated : 2023/11/30 at 18:44 Hamann code version : v3.3.1 Hamann input file name: C.in (appended at end of file) - Core radii (bohr) : l=0 1.200 l=1 1.250 l=2 1.250 + Core radii (bohr) : l=0 1.200 l=1 1.250 2 valence shells : 2s 2p XC functional code : 000101 XC description : GGA PBE96 @@ -14,11 +14,11 @@ C basis set with GGA PBE96 functional -n = 2, l = 0, 2 zetas - Radii: 6.25 3.17 -n = 2, l = 1, 2 zetas - Radii: 6.25 3.17 -n = 2, l = 2, 1 zetas, polarisation shell +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell Radii: 6.25 @@ -31,161 +31,161 @@ C # Label 4.0000000000 # Valence charge 12.0100000000 # Mass 0.0000000000 # Self energy - 2 5 # Lmax for basis, no of orbitals - 2 5 # Lmax for projectors, no of proj + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj # PAOs:_______________ 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population 625 0.0100114372662820 6.2471368541599936 - 0.00000000000 0.36399167362 - 0.01001143727 0.36419984925 - 0.02002287453 0.36482394185 - 0.03003431180 0.36586265062 - 0.04004574907 0.36731381170 - 0.05005718633 0.36917440440 - 0.06006862360 0.37144056003 - 0.07008006086 0.37410757296 - 0.08009149813 0.37716991424 - 0.09010293540 0.38062124746 - 0.10011437266 0.38445444690 - 0.11012580993 0.38866161786 - 0.12013724720 0.39323411914 - 0.13014868446 0.39816258749 - 0.14016012173 0.40343696404 - 0.15017155899 0.40904652252 - 0.16018299626 0.41497989917 - 0.17019443353 0.42122512432 - 0.18020587079 0.42776965534 - 0.19021730806 0.43460041102 - 0.20022874533 0.44170380713 - 0.21024018259 0.44906579308 - 0.22025161986 0.45667188951 - 0.23026305712 0.46450722669 - 0.24027449439 0.47255658363 - 0.25028593166 0.48080442769 - 0.26029736892 0.48923495459 - 0.27030880619 0.49783212867 - 0.28032024346 0.50657972334 - 0.29033168072 0.51546136140 - 0.30034311799 0.52446055534 - 0.31035455525 0.53356074729 - 0.32036599252 0.54274534858 - 0.33037742979 0.55199777885 - 0.34038886705 0.56130150445 - 0.35040030432 0.57064007617 - 0.36041174159 0.57999716606 - 0.37042317885 0.58935660333 - 0.38043461612 0.59870240926 - 0.39044605338 0.60801883090 - 0.40045749065 0.61729037364 - 0.41046892792 0.62650183243 - 0.42048036518 0.63563832171 - 0.43049180245 0.64468530388 - 0.44050323972 0.65362861637 - 0.45051467698 0.66245449708 - 0.46052611425 0.67114960841 - 0.47053755152 0.67970105957 - 0.48054898878 0.68809642733 - 0.49056042605 0.69632377516 - 0.50057186331 0.70437167058 - 0.51058330058 0.71222920100 - 0.52059473785 0.71988598776 - 0.53060617511 0.72733219853 - 0.54061761238 0.73455855806 - 0.55062904965 0.74155635722 - 0.56064048691 0.74831746042 - 0.57065192418 0.75483431138 - 0.58066336144 0.76109993731 - 0.59067479871 0.76710795151 - 0.60068623598 0.77285255437 - 0.61069767324 0.77832853292 - 0.62070911051 0.78353125884 - 0.63072054778 0.78845668509 - 0.64073198504 0.79310134109 - 0.65074342231 0.79746232654 - 0.66075485957 0.80153730401 - 0.67076629684 0.80532449019 - 0.68077773411 0.80882264600 - 0.69078917137 0.81203106547 - 0.70080060864 0.81494956364 - 0.71081204591 0.81757846333 - 0.72082348317 0.81991858093 - 0.73083492044 0.82197121134 - 0.74084635770 0.82373811199 - 0.75085779497 0.82522148608 - 0.76086923224 0.82642396505 - 0.77088066950 0.82734859045 - 0.78089210677 0.82799879512 - 0.79090354404 0.82837838387 - 0.80091498130 0.82849151365 - 0.81092641857 0.82834267334 - 0.82093785584 0.82793666314 - 0.83094929310 0.82727857375 - 0.84096073037 0.82637376519 - 0.85097216763 0.82522784564 - 0.86098360490 0.82384665006 - 0.87099504217 0.82223621884 - 0.88100647943 0.82040277647 - 0.89101791670 0.81835271034 - 0.90102935397 0.81609254967 - 0.91104079123 0.81362894471 - 0.92105222850 0.81096864617 - 0.93106366576 0.80811848509 - 0.94107510303 0.80508535302 - 0.95108654030 0.80187618275 - 0.96109797756 0.79849792950 - 0.97110941483 0.79495755273 - 0.98112085210 0.79126199854 - 0.99113228936 0.78741818276 - 1.00114372663 0.78343297477 - 1.01115516389 0.77931318204 - 1.02116660116 0.77506553555 - 1.03117803843 0.77069667601 - 1.04118947569 0.76621314088 - 1.05120091296 0.76162135246 - 1.06121235023 0.75692760677 - 1.07122378749 0.75213806342 - 1.08123522476 0.74725873651 - 1.09124666202 0.74229548650 - 1.10125809929 0.73725401298 - 1.11126953656 0.73213984863 - 1.12128097382 0.72695835401 - 1.13129241109 0.72171471351 - 1.14130384836 0.71641393218 - 1.15131528562 0.71106083365 - 1.16132672289 0.70566005900 - 1.17133816015 0.70021606656 - 1.18134959742 0.69473313269 - 1.19136103469 0.68921535345 - 1.20137247195 0.68366664722 - 1.21138390922 0.67809075792 - 1.22139534649 0.67249126266 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 0.47255658362 + 0.25028593166 0.48080442768 + 0.26029736892 0.48923495457 + 0.27030880619 0.49783212865 + 0.28032024346 0.50657972332 + 0.29033168072 0.51546136139 + 0.30034311799 0.52446055533 + 0.31035455525 0.53356074727 + 0.32036599252 0.54274534856 + 0.33037742979 0.55199777883 + 0.34038886705 0.56130150444 + 0.35040030432 0.57064007616 + 0.36041174159 0.57999716604 + 0.37042317885 0.58935660331 + 0.38043461612 0.59870240924 + 0.39044605338 0.60801883088 + 0.40045749065 0.61729037362 + 0.41046892792 0.62650183241 + 0.42048036518 0.63563832169 + 0.43049180245 0.64468530387 + 0.44050323972 0.65362861635 + 0.45051467698 0.66245449707 + 0.46052611425 0.67114960839 + 0.47053755152 0.67970105955 + 0.48054898878 0.68809642732 + 0.49056042605 0.69632377514 + 0.50057186331 0.70437167056 + 0.51058330058 0.71222920099 + 0.52059473785 0.71988598774 + 0.53060617511 0.72733219852 + 0.54061761238 0.73455855805 + 0.55062904965 0.74155635721 + 0.56064048691 0.74831746040 + 0.57065192418 0.75483431136 + 0.58066336144 0.76109993730 + 0.59067479871 0.76710795150 + 0.60068623598 0.77285255436 + 0.61069767324 0.77832853290 + 0.62070911051 0.78353125883 + 0.63072054778 0.78845668508 + 0.64073198504 0.79310134107 + 0.65074342231 0.79746232653 + 0.66075485957 0.80153730400 + 0.67076629684 0.80532449018 + 0.68077773411 0.80882264598 + 0.69078917137 0.81203106546 + 0.70080060864 0.81494956363 + 0.71081204591 0.81757846331 + 0.72082348317 0.81991858091 + 0.73083492044 0.82197121132 + 0.74084635770 0.82373811198 + 0.75085779497 0.82522148606 + 0.76086923224 0.82642396504 + 0.77088066950 0.82734859044 + 0.78089210677 0.82799879510 + 0.79090354404 0.82837838385 + 0.80091498130 0.82849151363 + 0.81092641857 0.82834267332 + 0.82093785584 0.82793666313 + 0.83094929310 0.82727857373 + 0.84096073037 0.82637376517 + 0.85097216763 0.82522784562 + 0.86098360490 0.82384665004 + 0.87099504217 0.82223621882 + 0.88100647943 0.82040277645 + 0.89101791670 0.81835271032 + 0.90102935397 0.81609254966 + 0.91104079123 0.81362894469 + 0.92105222850 0.81096864615 + 0.93106366576 0.80811848507 + 0.94107510303 0.80508535301 + 0.95108654030 0.80187618273 + 0.96109797756 0.79849792949 + 0.97110941483 0.79495755272 + 0.98112085210 0.79126199853 + 0.99113228936 0.78741818275 + 1.00114372663 0.78343297475 + 1.01115516389 0.77931318202 + 1.02116660116 0.77506553554 + 1.03117803843 0.77069667599 + 1.04118947569 0.76621314087 + 1.05120091296 0.76162135245 + 1.06121235023 0.75692760675 + 1.07122378749 0.75213806340 + 1.08123522476 0.74725873650 + 1.09124666202 0.74229548649 + 1.10125809929 0.73725401297 + 1.11126953656 0.73213984862 + 1.12128097382 0.72695835400 + 1.13129241109 0.72171471350 + 1.14130384836 0.71641393217 + 1.15131528562 0.71106083364 + 1.16132672289 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0.55434533830 + 1.42162409181 0.55984565384 + 1.43163552908 0.55434533829 1.44164696634 0.54886929979 1.45165840361 0.54341868713 1.46166984088 0.53799458539 - 1.47168127814 0.53259801840 + 1.47168127814 0.53259801839 1.48169271541 0.52722995118 - 1.49170415268 0.52189129228 + 1.49170415268 0.52189129227 1.50171558994 0.51658289600 1.51172702721 0.51130556460 1.52173846447 0.50606005033 @@ -200,17 +200,17 @@ C # Label 1.61184139987 0.46038404279 1.62185283714 0.45548842627 1.63186427440 0.45063012880 - 1.64187571167 0.44580944045 + 1.64187571167 0.44580944046 1.65188714894 0.44102662238 1.66189858620 0.43628190806 - 1.67191002347 0.43157550452 + 1.67191002347 0.43157550453 1.68192146074 0.42690759344 1.69193289800 0.42227833226 1.70194433527 0.41768785525 1.71195577253 0.41313627453 1.72196720980 0.40862368103 1.73197864707 0.40415014546 - 1.74199008433 0.39971571919 + 1.74199008433 0.39971571920 1.75200152160 0.39532043517 1.76201295887 0.39096430870 1.77202439613 0.38664733830 @@ 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3.14509937823 0.00004486523 - 3.15511561828 0.00001111112 - 3.16513185834 0.00000000000 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population 625 0.0100114372662820 6.2471368541599936 - 0.00000000000 2.79225876702 - 0.01001143727 2.79173341856 - 0.02002287453 2.79015801570 - 0.03003431180 2.78753449595 - 0.04004574907 2.78386608787 - 0.05005718633 2.77915731084 - 0.06006862360 2.77341397462 - 0.07008006086 2.76664317828 - 0.08009149813 2.75885330861 - 0.09010293540 2.75005403755 - 0.10011437266 2.74025631865 - 0.11012580993 2.72947238192 - 0.12013724720 2.71771572723 - 0.13014868446 2.70500111546 - 0.14016012173 2.69134455742 - 0.15017155899 2.67676330011 - 0.16018299626 2.66127580994 - 0.17019443353 2.64490175270 + 0.00000000000 2.79225876701 + 0.01001143727 2.79173341855 + 0.02002287453 2.79015801568 + 0.03003431180 2.78753449594 + 0.04004574907 2.78386608785 + 0.05005718633 2.77915731083 + 0.06006862360 2.77341397461 + 0.07008006086 2.76664317827 + 0.08009149813 2.75885330859 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0.07051207201 7.32261044285 + 0.08058522515 7.26709984890 + 0.09065837830 7.20494757839 + 0.10073153144 7.13642403982 + 0.11080468459 7.06182321195 + 0.12087783773 6.98146010184 + 0.13095099088 6.89566805110 + 0.14102414402 6.80479590935 + 0.15109729717 6.70920510247 + 0.16117045031 6.60926662815 0.17124360345 6.50535804402 0.18131675660 6.39786037750 0.19138990974 6.28715515617 - 0.20146306289 6.17362143301 - 0.21153621603 6.05763289462 + 0.20146306289 6.17362143308 + 0.21153621603 6.05763289449 0.22160936918 5.93955513215 0.23168252232 5.81974303459 0.24175567546 5.69853832684 @@ -2616,45 +1978,45 @@ C # Label 0.57416972923 1.98799821962 0.58424288237 1.88896660104 0.59431603552 1.79055127454 - 0.60438918866 1.69281267937 - 0.61446234181 1.59582729629 - 0.62453549495 1.49968736419 - 0.63460864809 1.40450035246 - 0.64468180124 1.31038819213 - 0.65475495438 1.21748627387 - 0.66482810753 1.12594222788 - 0.67490126067 1.03591450078 - 0.68497441382 0.94757074793 - 0.69504756696 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0.00240072996 + 1.20877837732 0.00003668747 1.21885153047 0.00000000000 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry 128 0.0100662830049427 1.2784179416277266 - 0.00000000000 31.25755834855 - 0.01006628300 31.23086897306 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 0.02013256601 31.15097581211 0.03019884901 31.01840453115 0.04026513202 30.83402406279 - 0.05033141502 30.59903705815 + 0.05033141502 30.59903705834 0.06039769803 30.31496622860 0.07046398103 29.98363705932 - 0.08053026404 29.60715737620 + 0.08053026404 29.60715736163 0.09059654704 29.18789366056 - 0.10066283005 28.72844486913 + 0.10066283005 28.72844486012 0.11072911305 28.23161368982 - 0.12079539606 27.70037611349 + 0.12079539606 27.70037611243 0.13086167906 27.13784925934 - 0.14092796207 26.54725827218 - 0.15099424507 25.93190252310 - 0.16106052808 25.29512168543 - 0.17112681108 24.64026206635 - 0.18119309409 23.97064368739 - 0.19125937709 23.28952852136 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 0.20132566010 22.60009030991 - 0.21139194310 21.90538631545 + 0.21139194310 21.90538631325 0.22145822611 21.20833135831 0.23152450911 20.51167452084 0.24159079212 19.81797855134 @@ -2848,10 +2210,10 @@ C # Label 0.41271760320 9.88422360548 0.42278388621 9.43206880110 0.43285016921 8.99213518846 - 0.44291645222 8.56363581213 - 0.45298273522 8.14579214418 - 0.46304901823 7.73785302298 - 0.47311530123 7.33911209748 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 0.48318158424 6.94892340729 0.49324786724 6.56671495839 0.50331415025 6.19200010751 @@ -2865,37 +2227,37 @@ C # Label 0.58384441429 3.43877983279 0.59391069729 3.12628047812 0.60397698030 2.82191908045 - 0.61404326330 2.52623216602 - 0.62410954631 2.23980336859 - 0.63417582931 1.96324956624 - 0.64424211232 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+2720,8 @@ C # Label 2.91332824449 -0.01763732259 2.92333968175 -0.01726323027 2.93335111902 -0.01689697197 - 2.94336255629 -0.01653838077 - 2.95337399355 -0.01618729345 + 2.94336255629 -0.01653838078 + 2.95337399355 -0.01618729346 2.96338543082 -0.01584355040 2.97339686809 -0.01550699552 2.98340830535 -0.01517747617 @@ -3526,7 +2758,7 @@ C # Label 3.29376286061 -0.00775593124 3.30377429787 -0.00758795409 3.31378573514 -0.00742347372 - 3.32379717241 -0.00726241769 + 3.32379717241 -0.00726241770 3.33380860967 -0.00710471508 3.34382004694 -0.00695029645 3.35383148420 -0.00679909388 @@ -3821,106 +3053,106 @@ C # Label 6.24713685416 0.00000000000 # Vlocal:_______________________ 625 0.01001143727 6.24713685416 # npts, delta, cutoff - 0.00000000000 -6.83817027002 - 0.01001143727 -6.83773001618 - 0.02002287453 -6.83640967967 - 0.03003431180 -6.83421053663 - 0.04004574907 -6.83113470880 - 0.05005718633 -6.82718515424 - 0.06006862360 -6.82236565612 - 0.07008006086 -6.81668080883 - 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0.40045749065 -6.21062770729 - 0.41046892792 -6.18223205435 - 0.42048036518 -6.15339834847 - 0.43049180245 -6.12413568717 - 0.44050323972 -6.09445251278 - 0.45051467698 -6.06435663523 - 0.46052611425 -6.03385526396 - 0.47053755152 -6.00295505027 - 0.48054898878 -5.97166213585 - 0.49056042605 -5.93998221065 - 0.50057186331 -5.90792057496 - 0.51058330058 -5.87548220787 - 0.52059473785 -5.84267183790 - 0.53060617511 -5.80949401699 - 0.54061761238 -5.77595319414 - 0.55062904965 -5.74205378994 - 0.56064048691 -5.70780026839 - 0.57065192418 -5.67319720693 - 0.58066336144 -5.63824936224 - 0.59067479871 -5.60296173284 - 0.60068623598 -5.56733961600 - 0.61069767324 -5.53138866105 - 0.62070911051 -5.49511491671 - 0.63072054778 -5.45852487499 + 0.00000000000 -6.83817026849 + 0.01001143727 -6.83773001599 + 0.02002287453 -6.83640967942 + 0.03003431180 -6.83421053644 + 0.04004574907 -6.83113470855 + 0.05005718633 -6.82718515393 + 0.06006862360 -6.82236565592 + 0.07008006086 -6.81668080863 + 0.08009149813 -6.81013600064 + 0.09010293540 -6.80273739669 + 0.10011437266 -6.79449191717 + 0.11012580993 -6.78540721737 + 0.12013724720 -6.77549166490 + 0.13014868446 -6.76475431664 + 0.14016012173 -6.75320489496 + 0.15017155899 -6.74085376287 + 0.16018299626 -6.72771189823 + 0.17019443353 -6.71379086614 + 0.18020587079 -6.69910279033 + 0.19021730806 -6.68366032136 + 0.20022874533 -6.66747660233 + 0.21024018259 -6.65056523179 + 0.22025161986 -6.63294022202 + 0.23026305712 -6.61461595396 + 0.24027449439 -6.59560712712 + 0.25028593166 -6.57592870549 + 0.26029736892 -6.55559585883 + 0.27030880619 -6.53462389983 + 0.28032024346 -6.51302821771 + 0.29033168072 -6.49082420862 + 0.30034311799 -6.46802720410 + 0.31035455525 -6.44465239825 + 0.32036599252 -6.42071477492 + 0.33037742979 -6.39622903620 + 0.34038886705 -6.37120953318 + 0.35040030432 -6.34567020106 + 0.36041174159 -6.31962449867 + 0.37042317885 -6.29308535507 + 0.38043461612 -6.26606512321 + 0.39044605338 -6.23857554177 + 0.40045749065 -6.21062770711 + 0.41046892792 -6.18223205426 + 0.42048036518 -6.15339834838 + 0.43049180245 -6.12413568703 + 0.44050323972 -6.09445251268 + 0.45051467698 -6.06435663501 + 0.46052611425 -6.03385526388 + 0.47053755152 -6.00295505006 + 0.48054898878 -5.97166213575 + 0.49056042605 -5.93998221043 + 0.50057186331 -5.90792057484 + 0.51058330058 -5.87548220768 + 0.52059473785 -5.84267183781 + 0.53060617511 -5.80949401689 + 0.54061761238 -5.77595319404 + 0.55062904965 -5.74205378984 + 0.56064048691 -5.70780026829 + 0.57065192418 -5.67319720683 + 0.58066336144 -5.63824936214 + 0.59067479871 -5.60296173274 + 0.60068623598 -5.56733961590 + 0.61069767324 -5.53138866095 + 0.62070911051 -5.49511491661 + 0.63072054778 -5.45852487488 0.64073198504 -5.42162551041 - 0.65074342231 -5.38442431588 - 0.66075485957 -5.34692933564 - 0.67076629684 -5.30914919674 - 0.68077773411 -5.27109313869 - 0.69078917137 -5.23277104294 - 0.70080060864 -5.19419346140 - 0.71081204591 -5.15537164613 - 0.72082348317 -5.11631757815 + 0.65074342231 -5.38442431576 + 0.66075485957 -5.34692933554 + 0.67076629684 -5.30914919664 + 0.68077773411 -5.27109313859 + 0.69078917137 -5.23277104284 + 0.70080060864 -5.19419346129 + 0.71081204591 -5.15537164612 + 0.72082348317 -5.11631757805 0.73083492044 -5.07704399582 - 0.74084635770 -5.03756442322 - 0.75085779497 -4.99789319469 - 0.76086923224 -4.95804547758 - 0.77088066950 -4.91803728866 - 0.78089210677 -4.87788550483 - 0.79090354404 -4.83760786421 - 0.80091498130 -4.79722295840 - 0.81092641857 -4.75675021220 - 0.82093785584 -4.71620985050 - 0.83094929310 -4.67562285248 - 0.84096073037 -4.63501089122 - 0.85097216763 -4.59439626018 - 0.86098360490 -4.55380178706 - 0.87099504217 -4.51325073623 - 0.88100647943 -4.47276670180 - 0.89101791670 -4.43237349395 + 0.74084635770 -5.03756442313 + 0.75085779497 -4.99789319467 + 0.76086923224 -4.95804547751 + 0.77088066950 -4.91803728862 + 0.78089210677 -4.87788550471 + 0.79090354404 -4.83760786418 + 0.80091498130 -4.79722295841 + 0.81092641857 -4.75675021212 + 0.82093785584 -4.71620985040 + 0.83094929310 -4.67562285238 + 0.84096073037 -4.63501089112 + 0.85097216763 -4.59439626008 + 0.86098360490 -4.55380178696 + 0.87099504217 -4.51325073613 + 0.88100647943 -4.47276670178 + 0.89101791670 -4.43237349396 0.90102935397 -4.39209501982 - 0.91104079123 -4.35195516312 - 0.92105222850 -4.31197766442 - 0.93106366576 -4.27218600480 + 0.91104079123 -4.35195516306 + 0.92105222850 -4.31197766436 + 0.93106366576 -4.27218600481 0.94107510303 -4.23260329512 - 0.95108654030 -4.19325217287 - 0.96109797756 -4.15415470894 - 0.97110941483 -4.11533232443 - 0.98112085210 -4.07680571861 - 0.99113228936 -4.03859480819 + 0.95108654030 -4.19325217286 + 0.96109797756 -4.15415470883 + 0.97110941483 -4.11533232432 + 0.98112085210 -4.07680571859 + 0.99113228936 -4.03859480820 1.00114372663 -4.00071867763 1.01115516389 -3.96319553927 1.02116660116 -3.92604270249 @@ -4083,21 +3315,21 @@ C # Label 2.59296225197 -1.54264309624 2.60297368923 -1.53670963522 2.61298512650 -1.53082166207 - 2.62299656377 -1.52497869913 + 2.62299656377 -1.52497869912 2.63300800103 -1.51918022927 2.64301943830 -1.51342572955 - 2.65303087556 -1.50771466460 - 2.66304231283 -1.50204653101 - 2.67305375010 -1.49642084880 - 2.68306518736 -1.49083714819 - 2.69307662463 -1.48529496540 - 2.70308806190 -1.47979383527 - 2.71309949916 -1.47433330383 - 2.72311093643 -1.46891292369 - 2.73312237369 -1.46353225394 + 2.65303087556 -1.50771466462 + 2.66304231283 -1.50204653107 + 2.67305375010 -1.49642084889 + 2.68306518736 -1.49083714829 + 2.69307662463 -1.48529496547 + 2.70308806190 -1.47979383530 + 2.71309949916 -1.47433330382 + 2.72311093643 -1.46891292367 + 2.73312237369 -1.46353225393 2.74313381096 -1.45819085976 - 2.75314524823 -1.45288831176 - 2.76315668549 -1.44762418818 + 2.75314524823 -1.45288831177 + 2.76315668549 -1.44762418819 2.77316812276 -1.44239807286 2.78317956003 -1.43720955567 2.79319099729 -1.43205823234 @@ -4722,12 +3954,11 @@ C 6.00 1 2 4 upf # # PSEUDOPOTENTIAL AND OPTIMIZATION # lmax -2 +1 # # l, rc, ep, ncon, nbas, qcut 0 1.20000 -0.50533 4 7 9.00000 1 1.25000 -0.19424 4 8 9.40000 -2 1.25000 0.10000 4 8 6.00000 # # LOCAL POTENTIAL # lloc, lpopt, rc(5), dvloc0 @@ -4737,7 +3968,6 @@ C 6.00 1 2 4 upf # l, nproj, debl 0 2 2.00000 1 2 1.50000 -2 1 1.50000 # # MODEL CORE CHARGE # icmod, fcfact, rcfact diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_coord b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_coord index 9eaad79b3..ce2e9ebf2 100644 --- a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_coord +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_coord @@ -1,10 +1,10 @@ - 28.345891868476 0.000000000000 0.000000000000 - 0.000000000000 28.345891868476 0.000000000000 - 0.000000000000 0.000000000000 28.345891868476 - 6 C H - 0.5000001426 0.5000001426 0.4553667965 1 T T T - 0.5000001426 0.5000001426 0.5446334887 1 T T T - 0.5620338706 0.5000001426 0.4176496987 2 T T T - 0.4379664146 0.5000001426 0.4176496987 2 T T T - 0.4379664146 0.5000001426 0.5823505865 2 T T T - 0.5620338706 0.5000001426 0.5823505865 2 T T T +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_input b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_input index 7af4f038e..1592f812a 100644 --- a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_input +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_input @@ -31,7 +31,7 @@ EXX.GTO T ## Atomic Information %block ChemicalSpeciesLabel -1 12.0110 C C_PBE_DZP_noPP_CQ.ion -2 1.0080 H H_PBE_SZ_CQ.ion +1 1.0080 H H_PBE_SZ_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion %endblock diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_out.ref b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_out.ref index 04a6eba56..c7ca7139f 100644 --- a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_out.ref +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/Conquest_out.ref @@ -21,22 +21,22 @@ M.J.Gillan (Keele, UCL) ________________________________________________________________________ - Simulation cell dimensions: 28.3459 a0 x 28.3459 a0 x 28.3459 a0 + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 Atomic coordinates (a0) Atom X Y Z Species - 1 14.1729 14.1729 12.9078 1 - 2 14.1729 14.1729 15.4381 1 - 3 15.9314 14.1729 11.8387 2 - 4 12.4145 14.1729 11.8387 2 - 5 12.4145 14.1729 16.5072 2 - 6 15.9314 14.1729 16.5072 2 + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 Default k-point sampling of Gamma point only - This job was run on 2023/11/23 at 19:02 +0100 - Code was compiled on 2023/11/23 at 16:47 +0100 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-157-g463ca51c + This job was run on 2023/11/30 at 18:50 +0100 + Code was compiled on 2023/11/30 at 17:50 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-164-ga1b33add Job title: isolated C2H4 with PBE0 Job to be run: static calculation @@ -47,38 +47,38 @@ Non-spin-polarised electrons Solving for the K matrix using diagonalisation - Integration grid spacing: 0.221 a0 x 0.221 a0 x 0.221 a0 + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 Number of species: 2 -------------------------------------------------------- | # mass (au) Charge (e) SF Rad (a0) NSF Label | -------------------------------------------------------- - | 1 12.011 4.000 6.644 13 C | - | 2 1.008 1.000 7.086 1 H | + | 1 1.008 1.000 7.030 1 H | + | 2 12.011 4.000 6.576 9 C | -------------------------------------------------------- The calculation will be performed on 4 processes - The calculation will be performed on 8 threads + The calculation will be performed on 1 thread The functional used will be hyb PBE0 - PulayMixSC: Reached SCF tolerance of 0.89003E-08 after 14 iterations - | Number of electrons = 12.000003 - |* Harris-Foulkes energy = -14.109475908384709 Ha + PulayMixSC: Reached SCF tolerance of 0.78125E-07 after 14 iterations + | Number of electrons = 12.000012 + |* Harris-Foulkes energy = -13.983024122331756 Ha force: Forces on atoms (Ha/a0) force: Atom X Y Z - force: 1 -0.0000050484 -0.0000014696 0.0142476514 - force: 2 -0.0000050484 -0.0000014696 -0.0142476472 - force: 3 0.0569867903 0.0000000047 -0.0362327658 - force: 4 -0.0569871205 0.0000000047 -0.0362329555 - force: 5 -0.0569871148 0.0000000047 0.0362329429 - force: 6 0.0569867846 0.0000000047 0.0362327532 + force: 1 -0.0000000000 0.0000000000 0.0148165310 + force: 2 -0.0000000000 0.0000000000 -0.0148165310 + force: 3 0.0881663197 0.0000000000 -0.0516876916 + force: 4 0.0881663197 0.0000000000 0.0516876916 + force: 5 -0.0881663197 0.0000000000 0.0516876916 + force: 6 -0.0881663197 -0.0000000000 -0.0516876916 - force: Maximum force : 0.05698712(Ha/a0) on atom 4 in x direction - force: Force Residual: 0.05574842 Ha/a0 - force: Total stress: -0.51752734 -0.00014755 -0.39024606 GPa + force: Maximum force : 0.08816632(Ha/a0) on atom 6 in x direction + force: Force Residual: 0.08388358 Ha/a0 + force: Total stress: -1.58499899 -0.00124317 -1.10220619 GPa BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file @@ -90,6 +90,6 @@ Warnings written to file Conquest_warnings; please check - Max total mem use is 412.278 MB + Max total mem use is 282.486 MB - Total run time was: 124.978 seconds + Total run time was: 54.395 seconds diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H.gto b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H.gto index 0960933cc..bfd323fbb 100644 --- a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H.gto +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H.gto @@ -1,6 +1,6 @@ H 1 1S 3 1.0 0 - 0.5275548006 0.6715259615 0.0000000000 - 2.7696753856 0.5826356660 0.0000000000 - 0.1171533205 0.3049461091 0.0000000000 + 0.5275548833 0.6715259742 0.0000000000 + 2.7696756637 0.5826356048 0.0000000000 + 0.1171533321 0.3049461604 0.0000000000 diff --git a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H_PBE_SZ_CQ.ion b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H_PBE_SZ_CQ.ion index 2e39a668c..134fc4206 100644 --- a/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H_PBE_SZ_CQ.ion +++ b/testsuite/test_005_isol_C2H4_4proc_PBE0GTO/H_PBE_SZ_CQ.ion @@ -1,7 +1,7 @@ Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 - Date generated : 2023/11/22 at 16:57 + Date generated : 2021/02/06 at 16:18 Hamann code version : v3.3.1 @@ -31,7 +31,7 @@ H # Label # PAOs:_______________ 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population 673 0.0100108094935117 6.7272639796398339 - 0.00000000000 1.56155255225 + 0.00000000000 1.56155255224 0.01001080949 1.56134081579 0.02002161899 1.56070586103 0.03003242848 1.55964896338 @@ -67,7 +67,7 @@ H # Label 0.33035671329 1.36406934614 0.34036752278 1.35366472507 0.35037833227 1.34312046995 - 0.36038914177 1.33244641698 + 0.36038914177 1.33244641697 0.37039995126 1.32165227563 0.38041076075 1.31074763480 0.39042157025 1.29974196964 @@ -1047,7 +1047,7 @@ H # Label 0.53057290316 -0.99283426078 0.54058371265 -0.96689336359 0.55059452214 -0.94149588864 - 0.56060533164 -0.91666099966 + 0.56060533164 -0.91666099967 0.57061614113 -0.89240536932 0.58062695062 -0.86874310470 0.59063776012 -0.84568567394 From 123493ecd4f4539f2b04e11bfddf9d94a9f54896 Mon Sep 17 00:00:00 2001 From: Lionel Date: Thu, 30 Nov 2023 19:14:14 +0100 Subject: [PATCH 023/249] adapt DFT exchange to new parameter exx_siter --- src/XC_LibXC_v4_module.f90 | 4 ++-- src/XC_LibXC_v5_module.f90 | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/XC_LibXC_v4_module.f90 b/src/XC_LibXC_v4_module.f90 index 7202924e6..8d5a25113 100644 --- a/src/XC_LibXC_v4_module.f90 +++ b/src/XC_LibXC_v4_module.f90 @@ -437,7 +437,7 @@ subroutine get_xc_potential(density, xc_potential, xc_epsilon, & ! case (functional_hyb_pbe0) ! - if ( exx_niter < exx_siter ) then + if ( exx_niter <= exx_siter ) then exx_tmp = one else exx_tmp = one - exx_alpha @@ -455,7 +455,7 @@ subroutine get_xc_potential(density, xc_potential, xc_epsilon, & case (functional_hartree_fock) ! **** ! not optimal but experimental - if (exx_niter < exx_siter) then + if (exx_niter <= exx_siter) then ! for the first call of get_H_matrix using Hartree-Fock method ! to get something not to much stupid ; use pure exchange functional ! in near futur such as Xalpha diff --git a/src/XC_LibXC_v5_module.f90 b/src/XC_LibXC_v5_module.f90 index 7fff7752d..9b040855a 100644 --- a/src/XC_LibXC_v5_module.f90 +++ b/src/XC_LibXC_v5_module.f90 @@ -441,7 +441,7 @@ subroutine get_xc_potential(density, xc_potential, xc_epsilon, & ! case (functional_hyb_pbe0) ! - if ( exx_niter < exx_siter ) then + if ( exx_niter =< exx_siter ) then exx_tmp = one else exx_tmp = one - exx_alpha @@ -2679,7 +2679,7 @@ subroutine get_xc_energy(density, xc_energy, size) case (functional_hartree_fock) ! **** ! not optimal but experimental - if (exx_niter < exx_siter) then + if (exx_niter =< exx_siter) then ! for the first call of get_H_matrix using Hartree-Fock method ! to get something not to much stupid ; use pure exchange functional ! in near futur such as Xalpha From 54bd43cb44077ea0407450462a1aa09ef795293b Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Fri, 1 Dec 2023 11:21:26 +0000 Subject: [PATCH 024/249] Remove unncessary target attribute --- src/multiply_module.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/multiply_module.f90 b/src/multiply_module.f90 index 145eb16e1..eece9868a 100644 --- a/src/multiply_module.f90 +++ b/src/multiply_module.f90 @@ -158,7 +158,7 @@ subroutine mat_mult(myid,a,lena,b,lenb,c,lenc,a_b_c,debug) integer(integ) :: npxyz_rem_beg, npxyz_rem_end integer(integ) :: ibndimj_rem_beg, ibndimj_rem_end ! Arrays for remote variables to point to - integer, target :: part_array(3*a_b_c%parts%mx_mem_grp+ & + integer :: part_array(3*a_b_c%parts%mx_mem_grp+ & 5*a_b_c%parts%mx_mem_grp*a_b_c%bmat(1)%mx_abs) integer, dimension(:), allocatable :: nreqs integer :: offset,sends,i,j From ddc9e43942514a8f50fae363f199144e11b67d18 Mon Sep 17 00:00:00 2001 From: Lionel Date: Fri, 1 Dec 2023 14:52:20 +0100 Subject: [PATCH 025/249] adapt EXX fraction to new parameter exx_siter --- src/XC_LibXC_v4_module.f90 | 4 ++-- src/XC_LibXC_v5_module.f90 | 8 ++++---- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/XC_LibXC_v4_module.f90 b/src/XC_LibXC_v4_module.f90 index 8d5a25113..22b367169 100644 --- a/src/XC_LibXC_v4_module.f90 +++ b/src/XC_LibXC_v4_module.f90 @@ -2657,7 +2657,7 @@ subroutine get_xc_energy(density, xc_energy, size) ! case (functional_hyb_pbe0) ! - if ( exx_niter < exx_siter ) then + if ( exx_niter <= exx_siter ) then exx_tmp = one else exx_tmp = one - exx_alpha @@ -2669,7 +2669,7 @@ subroutine get_xc_energy(density, xc_energy, size) case (functional_hartree_fock) ! **** ! not optimal but experimental - if (exx_niter < exx_siter) then + if (exx_niter <= exx_siter) then ! for the first call of get_H_matrix using Hartree-Fock method ! to get something not to much stupid ; use pure exchange functional ! in near futur such as Xalpha diff --git a/src/XC_LibXC_v5_module.f90 b/src/XC_LibXC_v5_module.f90 index 9b040855a..ea4bb888a 100644 --- a/src/XC_LibXC_v5_module.f90 +++ b/src/XC_LibXC_v5_module.f90 @@ -441,7 +441,7 @@ subroutine get_xc_potential(density, xc_potential, xc_epsilon, & ! case (functional_hyb_pbe0) ! - if ( exx_niter =< exx_siter ) then + if ( exx_niter <= exx_siter ) then exx_tmp = one else exx_tmp = one - exx_alpha @@ -459,7 +459,7 @@ subroutine get_xc_potential(density, xc_potential, xc_epsilon, & case (functional_hartree_fock) ! **** ! not optimal but experimental - if (exx_niter < exx_siter) then + if (exx_niter <= exx_siter) then ! for the first call of get_H_matrix using Hartree-Fock method ! to get something not to much stupid ; use pure exchange functional ! in near futur such as Xalpha @@ -2667,7 +2667,7 @@ subroutine get_xc_energy(density, xc_energy, size) ! case (functional_hyb_pbe0) ! - if ( exx_niter < exx_siter ) then + if ( exx_niter <= exx_siter ) then exx_tmp = one else exx_tmp = one - exx_alpha @@ -2679,7 +2679,7 @@ subroutine get_xc_energy(density, xc_energy, size) case (functional_hartree_fock) ! **** ! not optimal but experimental - if (exx_niter =< exx_siter) then + if (exx_niter <= exx_siter) then ! for the first call of get_H_matrix using Hartree-Fock method ! to get something not to much stupid ; use pure exchange functional ! in near futur such as Xalpha From d65c488f2bf27d749e3a252308a9e4e52ebba3dc Mon Sep 17 00:00:00 2001 From: Lionel Date: Fri, 1 Dec 2023 15:19:33 +0100 Subject: [PATCH 026/249] change EXX.StartAfterIter to 2 by default --- src/initial_read_module.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index d96e0dca2..15e032424 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -1978,7 +1978,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& !!$ if ( flag_functional_type == functional_hyb_pbe0 ) then flag_exx = .true. - exx_siter = fdf_integer('EXX.StartAfterIter', 1 ) + exx_siter = fdf_integer('EXX.StartAfterIter', 2 ) exx_scf = fdf_integer('EXX.MethodSCF', 0 ) r_exx = fdf_double ('EXX.Xrange' , zero ) ! From 41cf7e2b6c77fbf6a6ac5d6731858030697f53a6 Mon Sep 17 00:00:00 2001 From: Lionel Date: Fri, 1 Dec 2023 15:56:25 +0100 Subject: [PATCH 027/249] added key accurate to precision function --- testsuite/test_check_output.py | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/testsuite/test_check_output.py b/testsuite/test_check_output.py index c5d56b2ae..30f3f2048 100644 --- a/testsuite/test_check_output.py +++ b/testsuite/test_check_output.py @@ -49,8 +49,11 @@ def precision(key='_'): else: return 1e-4 ''' - - return 1e-4 + if (key == 'accurate'): + return 1e-8 + else: + return 1e-4 + @pytest.fixture def testsuite_directory(): @@ -95,11 +98,11 @@ def test_004(self, key, testsuite_directory): path = os.path.join(testsuite_directory, "test_004_isol_C2H4_4proc_PBE0CRI") res = results(path, key) - np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + np.testing.assert_allclose(res[0], res[1], rtol = precision('accurate'), verbose = True) @pytest.mark.parametrize("key", ['Harris-Foulkes energy']) def test_005(self, key, testsuite_directory): path = os.path.join(testsuite_directory, "test_005_isol_C2H4_4proc_PBE0GTO") res = results(path, key) - np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + np.testing.assert_allclose(res[0], res[1], rtol = precision('accurate'), verbose = True) From 19d26e853fa5a776b704b9fdbae429b4d28d1134 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Tue, 19 Dec 2023 11:42:04 +0000 Subject: [PATCH 028/249] Add ompGemm_m kernel parallelised over j in both min and max kernel. Does not work. --- src/multiply_kernel_ompGemm_m_parallelj.f90 | 493 ++++++++++++++++++++ 1 file changed, 493 insertions(+) create mode 100644 src/multiply_kernel_ompGemm_m_parallelj.f90 diff --git a/src/multiply_kernel_ompGemm_m_parallelj.f90 b/src/multiply_kernel_ompGemm_m_parallelj.f90 new file mode 100644 index 000000000..75b223c31 --- /dev/null +++ b/src/multiply_kernel_ompGemm_m_parallelj.f90 @@ -0,0 +1,493 @@ +! -*- mode: F90; mode: font-lock -*- +! ------------------------------------------------------------------------------ +! $Id$ +! ------------------------------------------------------------------------------ +! Module multiply_kernel +! ------------------------------------------------------------------------------ +! Code area 2: matrices +! ------------------------------------------------------------------------------ + +!!****h* Conquest/multiply_kernel +!! NAME +!! multiply_kernel +!! PURPOSE +!! Contains the matrix multiplication kernel subroutines used for +!! Conquest matrix multiplication. This is one of the hottest part +!! of the code. +!! |---------------------------------------------| +!! | This is the version using GEMM library call | +!! |---------------------------------------------| +!! AUTHOR +!! L.Tong +!! CREATION DATE +!! 2012/08/28 +!! MODIFICATION HISTORY +!! SOURCE +!! +module multiply_kernel + +!!***** + +contains + + !!****f* multiply_kernel/m_kern_max + !! + !! NAME + !! m_kern_max + !! USAGE + !! + !! PURPOSE + !! multiplication kernel for maximal case and reductions thereof. + !! + !! nah_part: the number of atoms in the A-halo that are contained + !! in the current partition K. + !! + !! kseq(k): the unpruned sequence number of atom k in the current + !! partition. `Unpruned' means that the sequence + !! number counts all atoms in the partition, and not just + !! those in the A-halo. The atom in question is specified + !! by its `pruned' sequence number k. + !! + !! k_in_part: temporary variable for current value of kseq(k). + !! + !! k_halo(.): the A-halo sequence number of atom k. The latter is + !! specified by its partition number and its pruned + !! sequence number k in that partition. + !! + !! k_in_halo: temporary variable for current value of k_halo(.) + !! + !! kbeg(kpart): specifies address in k_halo(.) for start of information + !! about atoms in partition kpart. The label kpart + !! goes over all partitions containing atoms in the + !! A-halo. + !! + !! kpart: A-halo seq. no. of current partition K + !! + !! nahnab(k_in_halo): + !! number of atoms in primary set that are A-neighbours of + !! a given atom in the A-halo, the latter being given by its + !! A-halo sequence number k_in_halo. + !! + !! i_prim(.): sequence number of atom i in primary set, this + !! atom being specified as ith neighbour of atom + !! k in the A-halo + !! + !! ibeg(k_in_halo): + !! address in i_prim(.) where index data for atom k + !! start, the latter being specified by k_in_halo. + !! + !! iaaddr(k_in_halo): + !! address in array a where data for atom k start, + !! the latter being specified by k_in_halo. + !! + !! nbnab(k_in_part): + !! number of B-neighbours of atom k, the latter being + !! specified by its (unpruned) seq. no. in partition K. + !! + !! ibaddr(k_in_part): + !! address in array b where data for atom k start. + !! + !! jch2cad(.): address in array c where data for (i,j) pair start. + !! + !! icad: address in jch2cad where info for atom i starts. + !! + !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being + !! specified as the jth B-neighbour of atom k. + !! + !! ni_in_chalo: total number of atoms in the C-halo. + !! + !! ibpart(.): partition to which each atom j belongs, the latter + !! being specified as jth B-neighbour of atom k. + !! + !! ibseq(.): unpruned sequence number in partition for each + !! atom j, the latter being specified as in ibpart. + !! + !! ibindaddr(k_in_part): + !! address in arrays ibpart(.) and ibseq(.) where + !! data for atom k start. + !! + !! k_off: offset in partition labelling to account for p.b.c. + !! + !! j_halo(.): C-halo sequence number of atom j, the latter being + !! specified in partition labelling. + !! + !! jchbeg(jpart): address in array j_halo(.) where data for + !! partition jpart start. + !! INPUTS + !! + !! + !! USES + !! + !! AUTHOR + !! M.J.Gillan/D.R.Bowler + !! CREATION DATE + !! 25/11/99 + !! MODIFICATION HISTORY + !! 20/06/2001 dave + !! Added ROBODoc header + !! SOURCE + !! + subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & + at, mx_absb, mx_part, mx_iprim, lena, lenb, & + lenc, debug) + use datatypes + use matrix_module + use basic_types, only: primary_set + use primary_module, only: bundle + use numbers, only: zero, one + + implicit none + + ! Passed variables + type(matrix_halo) :: ahalo, chalo + type(matrix_trans) :: at + integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc + integer :: kpart, k_off + real(double) :: a(lena) + real(double) :: b(lenb) + real(double) :: c(lenc) + integer, optional :: debug + ! Remote indices + integer(integ) :: ib_nd_acc(mx_part) + integer(integ) :: ibaddr(mx_part) + integer(integ) :: nbnab(mx_part) + integer(integ) :: ibpart(mx_part*mx_absb) + integer(integ) :: ibseq(mx_part*mx_absb) + integer(integ) :: bndim2(mx_part*mx_absb) + ! Local variables + integer :: jbnab2ch(mx_absb) ! Automatic array + integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq + integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: n1, n2, n3, nb_nd_kbeg + integer :: nd1, nd2, nd3 + integer :: naaddr, nbaddr, ncaddr + real(double), allocatable, dimension(:,:) :: tempb, tempa, tempc + integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen + external :: dgemm + ! OpenMP required indexing variables + integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) + + ! Allocate tempa, tempb, tempc to largest possible size outside the loop + maxnd1 = maxval(ahalo%ndimi) + maxnd2 = maxval(bndim2) + maxnd3 = maxval(ahalo%ndimj) + maxlen = maxval(nbnab) * maxnd2 + allocate(tempa(maxnd1,maxnd3), tempc(maxnd1,maxlen), tempb(maxnd3,maxlen)) + tempa = zero + tempb = zero + tempc = zero + ! Loop over atoms k in current A-halo partn + do k = 1, ahalo%nh_part(kpart) + k_in_halo = ahalo%j_beg(kpart) + k - 1 + k_in_part = ahalo%j_seq(k_in_halo) + nbkbeg = ibaddr(k_in_part) + nb_nd_kbeg = ib_nd_acc(k_in_part) + nd3 = ahalo%ndimj(k_in_halo) + ! if (PRESENT(debug)) write (21+debug,*) 'Details1: ', k, nb_nd_kbeg + ! for OpenMP sub-array indexing + nd1_1st(1) = 0 + do i = 2, at%n_hnab(k_in_halo) + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) + nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) + end do + nd2_1st(1) = 0 + do j = 2, nbnab(k_in_part) + nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) + end do + ! transcription of j from partition to C-halo labelling + do j = 1, nbnab(k_in_part) + jpart = ibpart(nbkbeg+j-1) + k_off + jseq = ibseq(nbkbeg+j-1) + jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) + end do + ! Loop over primary-set A-neighbours of k + do i = 1, at%n_hnab(k_in_halo) + ! nabeg = at%i_beg(k_in_halo) + i - 1 + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) + nd1 = ahalo%ndimi(i_in_prim) + nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) + do n1 = 1, nd1 + naaddr = nabeg + nd3 * (n1 - 1) + do n3 = 1, nd3 + tempa(n1,n3) = a(naaddr+n3-1) + end do + end do + icad = (i_in_prim - 1) * chalo%ni_in_halo + sofar = 0 + ! Loop over B-neighbours of atom k + !$omp do schedule(dynamic) + do j = 1, nbnab(k_in_part) + nd2 = bndim2(nbkbeg+j-1) + nbbeg = nb_nd_kbeg + nd2_1st(j) + j_in_halo = jbnab2ch(j) + if (j_in_halo /= 0) then + ncbeg = chalo%i_h2d(icad+j_in_halo) + if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks + ! if (present(debug)) & + ! write (21+debug,*) 'Details2: ', j, nd2, & + ! (nabeg-1)/(nd1*nd3), & + ! (ncbeg-1)/(nd1*nd2), & + ! (nbbeg-1)/(nd2*nd3) +!DIR$ NOPATTERN + do n2 = 1, nd2 + nbaddr = nbbeg + nd3 * (n2 - 1) + do n3 = 1, nd3 + tempb(n3,sofar+n2) = b(nbaddr+n3-1) + end do + end do + sofar = sofar + nd2 + end if + end if ! End of if (j_in_halo /= 0) + end do ! End of j = 1, nbnab + !$omp end do + if (sofar > 0) then + ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc + call dgemm('n', 'n', nd1, sofar, nd3, one, tempa, & + maxnd1, tempb, maxnd3, zero, tempc, maxnd1) + end if + sofar = 0 + ! Loop over B-neighbours of atom k + !$omp do schedule(dynamic) + do j = 1, nbnab(k_in_part) + nd2 = bndim2(nbkbeg+j-1) + j_in_halo = jbnab2ch(j) + if (j_in_halo /= 0) then + ncbeg = chalo%i_h2d(icad+j_in_halo) + if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks + do n2 = 1, nd2 + ncaddr = ncbeg + nd1 * (n2 - 1) + do n1 = 1, nd1 + c(ncaddr+n1-1) = c(ncaddr+n1-1) + tempc(n1,sofar+n2) + end do + end do + sofar = sofar + nd2 + end if + end if + end do ! end of j = 1, nbnab(k_in_part) + !$omp end do + end do ! end of i = 1, at%n_hnab + end do ! end of k = 1, nahpart + deallocate(tempa, tempb, tempc) + return + end subroutine m_kern_max + !!***** + + + !!****f* multiply_kernel/m_kern_min + !! + !! NAME + !! m_kern_min + !! USAGE + !! + !! PURPOSE + !! multiplication kernel for minimal case and extensions thereof. + !! + !! nah_part: the number of atoms in the A-halo that are contained + !! in the current partition K. + !! + !! kseq(k): the unpruned sequence number of atom k in the current + !! partition. `Unpruned' means that the sequence + !! number counts all atoms in the partition, and not just + !! those in the A-halo. The atom in question is specified + !! by its `pruned' sequence number k. + !! + !! k_in_part: temporary variable for current value of kseq(k). + !! + !! k_halo(.): the A-halo sequence number of atom k. The latter is + !! specified by its partition number and its pruned + !! sequence number k in that partition. + !! + !! k_in_halo: temporary variable for current value of k_halo(.) + !! + !! kbeg(kpart): specifies address in k_halo(.) for start of information + !! about atoms in partition kpart. The label kpart + !! goes over all partitions containing atoms in the + !! A-halo. + !! + !! kpart: A-halo seq. no. of current partition K + !! + !! nahnab(k_in_halo): + !! number of atoms in primary set that are A-neighbours of + !! a given atom in the A-halo, the latter being given by its + !! A-halo sequence number k_in_halo. + !! + !! i_prim(.): sequence number of atom i in primary set, this + !! atom being specified as ith neighbour of atom + !! k in the A-halo + !! + !! ibeg(k_in_halo): + !! address in i_prim(.) where index data for atom k + !! start, the latter being specified by k_in_halo. + !! + !! iaaddr(k_in_halo): + !! address in array a where data for atom k start, + !! the latter being specified by k_in_halo. + !! + !! nbnab(k_in_part): + !! number of B-neighbours of atom k, the latter being + !! specified by its (unpruned) seq. no. in partition K. + !! + !! ibaddr(k_in_part): + !! address in array b where data for atom k start. + !! + !! jch2cad(.): address in array ! where data for (i,j) pair start. + !! + !! icad: address in jch2cad where info for atom i starts. + !! + !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being + !! specified as the jth B-neighbour of atom k. + !! + !! ni_in_chalo: total number of atoms in the C-halo. + !! + !! ibpart(.): partition to which each atom j belongs, the latter + !! being specified as jth B-neighbour of atom k. + !! + !! ibseq(.): unpruned sequence number in partition for each + !! atom j, the latter being specified as in ibpart. + !! + !! ibindaddr(k_in_part): + !! address in arrays ibpart(.) and ibseq(.) where + !! data for atom k start. + !! + !! k_off: offset in partition labelling to account for p.b.c. + !! + !! j_halo(.): C-halo sequence number of atom j, the latter being + !! specified in partition labelling. + !! + !! jchbeg(jpart): address in array j_halo(.) where data for + !! partition jpart start. + !! INPUTS + !! + !! + !! USES + !! + !! AUTHOR + !! M.J.Gillan/D.R.Bowler + !! CREATION DATE + !! 25/11/99 + !! MODIFICATION HISTORY + !! 20/06/2001 dave + !! Added ROBODoc header + !! SOURCE + !! + subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & + at, mx_absb, mx_part, mx_iprim, lena, lenb, & + lenc) + use datatypes + use matrix_module + use basic_types, only: primary_set + use primary_module, only: bundle + use numbers, only: one, zero + + implicit none + + ! Passed variables + type(matrix_halo) :: ahalo, chalo + type(matrix_trans) :: at + integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc + integer :: kpart, k_off + ! Remember that a is a local transpose + real(double) :: a(lena) + real(double) :: b(lenb) + real(double) :: c(lenc) + ! dimension declarations + integer :: ibaddr(mx_part) + integer :: ib_nd_acc(mx_part) + integer :: nbnab(mx_part) + integer :: ibpart(mx_part*mx_absb) + integer :: ibseq(mx_part*mx_absb) + integer :: bndim2(mx_part*mx_absb) + ! Local variables + integer :: jbnab2ch(mx_absb) + integer :: k, k_in_part, k_in_halo, nbkbeg, j, jpart, jseq + integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: n1, n2, n3, nb_nd_kbeg + integer :: nd1, nd2, nd3 + integer :: naaddr, nbaddr, ncaddr + integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen + real(double), allocatable, dimension(:,:) :: tempb, tempc + external :: dgemm + ! OpenMP required indexing variables + integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) + + maxnd1 = maxval(ahalo%ndimi) + maxnd2 = maxval(bndim2) + maxnd3 = maxval(ahalo%ndimj) + maxlen = maxval(nbnab) * maxnd2 + allocate(tempb(maxnd3,maxlen), tempc(maxlen,maxnd1)) + tempb = zero + tempc = zero + ! Loop over atoms k in current A-halo partn + do k = 1, ahalo%nh_part(kpart) + k_in_halo = ahalo%j_beg(kpart) + k - 1 + k_in_part = ahalo%j_seq(k_in_halo) + nbkbeg = ibaddr(k_in_part) + nb_nd_kbeg = ib_nd_acc(k_in_part) + nd3 = ahalo%ndimj(k_in_halo) + ! for OpenMP sub-array indexing + nd1_1st(1) = 0 + do i = 2, at%n_hnab(k_in_halo) + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) + nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) + end do + nd2_1st(1) = 0 + do j = 2, nbnab(k_in_part) + nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) + end do + ! transcription of j from partition to C-halo labelling + do j = 1, nbnab(k_in_part) + jpart = ibpart(nbkbeg+j-1) + k_off + jseq = ibseq(nbkbeg+j-1) + jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) + end do + ! Loop over primary-set A-neighbours of k + do i = 1, at%n_hnab(k_in_halo) + ! nabeg = at%i_beg(k_in_halo) + i - 1 + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) + nd1 = ahalo%ndimi(i_in_prim) + nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) + icad = (i_in_prim-1) * chalo%ni_in_halo + sofar = 0 + ! Loop over B-neighbours of atom k + !$omp do schedule(dynamic) + do j = 1, nbnab(k_in_part) + ! nbbeg = nbkbeg + j - 1 + nd2 = bndim2(nbkbeg+j-1) + nbbeg = nb_nd_kbeg + nd2_1st(j) + j_in_halo = jbnab2ch(j) + if (j_in_halo /= 0) then + ! nd2 = chalo%ndimj(j_in_halo) + ncbeg = chalo%i_h2d(icad+j_in_halo) + if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks +!DIR$ NOPATTERN + do n2 = 1, nd2 + nbaddr = nbbeg + nd3 * (n2 - 1) + ncaddr = ncbeg + nd1 * (n2 - 1) + do n3 = 1, nd3 + tempb(n3,sofar+n2) = b(nbaddr+n3-1) + end do + do n1 = 1, nd1 + tempc(sofar+n2,n1) = c(ncaddr+n1-1) + end do + end do + sofar = sofar + nd2 + end if + end if + end do + !$omp end do + if (sofar > 0) then + ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc + call dgemm('n', 'n', nd3, nd1, sofar, one, tempb, & + maxnd3, tempc, maxlen, one, a(nabeg:), nd3) + end if + end do + end do + deallocate(tempb, tempc) + return + end subroutine m_kern_min + !!***** + +end module multiply_kernel + From 6c4fd5dedf6347cd3e045760d53a08aa075e5a2d Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Tue, 19 Dec 2023 11:45:40 +0000 Subject: [PATCH 029/249] Add multiply kernel with parallelisation over j in both min and max kernels --- src/multiply_kernel_ompDojj.f90 | 462 ++++++++++++++++++++++++++++++++ 1 file changed, 462 insertions(+) create mode 100644 src/multiply_kernel_ompDojj.f90 diff --git a/src/multiply_kernel_ompDojj.f90 b/src/multiply_kernel_ompDojj.f90 new file mode 100644 index 000000000..885015300 --- /dev/null +++ b/src/multiply_kernel_ompDojj.f90 @@ -0,0 +1,462 @@ +! -*- mode: F90; mode: font-lock -*- +! ------------------------------------------------------------------------------ +! $Id$ +! ------------------------------------------------------------------------------ +! Module multiply_kernel +! ------------------------------------------------------------------------------ +! Code area 2: matrices +! ------------------------------------------------------------------------------ + +!!****h* Conquest/multiply_kernel +!! NAME +!! multiply_kernel +!! PURPOSE +!! Contains the matrix multiplication kernel subroutines used for +!! Conquest matrix multiplication. This is one of the hottest part +!! of the code. +!! |---------------------------------| +!! | This is the version with OpenMP | +!! |---------------------------------| +!! AUTHOR +!! L.Tong +!! CREATION DATE +!! 2012/08/28 +!! MODIFICATION HISTORY +!! SOURCE +!! +module multiply_kernel + +!!***** + +contains + + !!****f* multiply_kernel/m_kern_max * + !! + !! NAME + !! m_kern_max + !! USAGE + !! + !! PURPOSE + !! multiplication kernel for maximal case and reductions thereof. + !! + !! nah_part: the number of atoms in the A-halo that are contained + !! in the current partition K. + !! + !! kseq(k): the unpruned sequence number of atom k in the current + !! partition. `Unpruned' means that the sequence + !! number counts all atoms in the partition, and not just + !! those in the A-halo. The atom in question is specified + !! by its `pruned' sequence number k. + !! + !! k_in_part: temporary variable for current value of kseq(k). + !! + !! k_halo(.): the A-halo sequence number of atom k. The latter is + !! specified by its partition number and its pruned + !! sequence number k in that partition. + !! + !! k_in_halo: temporary variable for current value of k_halo(.) + !! + !! kbeg(kpart): specifies address in k_halo(.) for start of information + !! about atoms in partition kpart. The label kpart + !! goes over all partitions containing atoms in the + !! A-halo. + !! + !! kpart: A-halo seq. no. of current partition K + !! + !! nahnab(k_in_halo): + !! number of atoms in primary set that are A-neighbours of + !! a given atom in the A-halo, the latter being given by its + !! A-halo sequence number k_in_halo. + !! + !! i_prim(.): sequence number of atom i in primary set, this + !! atom being specified as ith neighbour of atom + !! k in the A-halo + !! + !! ibeg(k_in_halo): + !! address in i_prim(.) where index data for atom k + !! start, the latter being specified by k_in_halo. + !! + !! iaaddr(k_in_halo): + !! address in array a where data for atom k start, + !! the latter being specified by k_in_halo. + !! + !! nbnab(k_in_part): + !! number of B-neighbours of atom k, the latter being + !! specified by its (unpruned) seq. no. in partition K. + !! + !! ibaddr(k_in_part): + !! address in array b where data for atom k start. + !! + !! jch2cad(.): address in array c where data for (i,j) pair start. + !! + !! icad: address in jch2cad where info for atom i starts. + !! + !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being + !! specified as the jth B-neighbour of atom k. + !! + !! ni_in_chalo: total number of atoms in the C-halo. + !! + !! ibpart(.): partition to which each atom j belongs, the latter + !! being specified as jth B-neighbour of atom k. + !! + !! ibseq(.): unpruned sequence number in partition for each + !! atom j, the latter being specified as in ibpart. + !! + !! ibindaddr(k_in_part): + !! address in arrays ibpart(.) and ibseq(.) where + !! data for atom k start. + !! + !! k_off: offset in partition labelling to account for p.b.c. + !! + !! j_halo(.): C-halo sequence number of atom j, the latter being + !! specified in partition labelling. + !! + !! jchbeg(jpart): address in array j_halo(.) where data for + !! partition jpart start. + !! INPUTS + !! + !! + !! USES + !! + !! AUTHOR + !! M.J.Gillan/D.R.Bowler + !! CREATION DATE + !! 25/11/99 + !! MODIFICATION HISTORY + !! 20/06/2001 dave + !! Added ROBODoc header + !! 2012/07/05 L.Tong + !! - Added OpenMP directives + !! 2012/08/02 L.Tong + !! - Realsed that it is not possible to achieve maximum + !! efficiency with one piece of code for both OpenMP and standard + !! versions, so decided to use C preprocessors. The preprocessors + !! are supported by all major compilers and should not pose much + !! problem on different platiforms. + !! - The standard code uses less automatic arrays for indexing. + !! But for OpenMP calculations, extra indexing arrays has to be + !! allocated for different threads. While automatic arrays uses + !! stack and allocating and deallocating should be efficient, + !! memory allocations for this hot part of the calculation + !! should be reduced to minimum. Hence the original indexing + !! method in the routine is kept for non-OpenMP versions, while + !! a new indexing method with extra indexing arrays is used for + !! OpenMP version. + !! - The preprocessor variable is OMP, if OMP is defined, use + !! OpenMP version, otherwise use standard + !! SOURCE + !! + subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & + at, mx_absb, mx_part, mx_iprim, lena, lenb, & + lenc, debug) + + use datatypes + use matrix_module + use basic_types, only: primary_set + use primary_module, only: bundle + + implicit none + + ! Passed variables + type(matrix_halo) :: ahalo, chalo + type(matrix_trans) :: at + integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc + integer :: kpart, k_off + real(double) :: a(lena) + real(double) :: b(lenb) + real(double) :: c(lenc) + integer, optional :: debug + ! Remote indices + integer(integ), intent(in) :: ib_nd_acc(:) + integer(integ), intent(in) :: ibaddr(:) + integer(integ), intent(in) :: nbnab(:) + integer(integ), intent(in) :: ibpart(:) + integer(integ), intent(in) :: ibseq(:) + integer(integ), intent(in) :: bndim2(:) + ! Local variables + integer :: jbnab2ch(mx_absb) ! Automatic array + integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq + integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: n1, n2, n3, nb_nd_kbeg + integer :: nd1, nd2, nd3 + integer :: naaddr, nbaddr, ncaddr + ! OpenMP required indexing variables + integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) + + ! Loop over atoms k in current A-halo partn + do k = 1, ahalo%nh_part(kpart) + k_in_halo = ahalo%j_beg(kpart) + k - 1 + k_in_part = ahalo%j_seq(k_in_halo) + nbkbeg = ibaddr(k_in_part) + nb_nd_kbeg = ib_nd_acc(k_in_part) + nd3 = ahalo%ndimj(k_in_halo) + + ! if(PRESENT(debug)) write(21+debug,*) 'Details1: ',k,nb_nd_kbeg + + ! for OpenMP sub-array indexing + nd1_1st(1) = 0 + do i = 2, at%n_hnab(k_in_halo) + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) + nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) + end do + nd2_1st(1) = 0 + do j = 2, nbnab(k_in_part) + nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) + end do + ! transcription of j from partition to C-halo labelling + do j = 1, nbnab(k_in_part) + jpart = ibpart(nbkbeg+j-1) + k_off + jseq = ibseq(nbkbeg+j-1) + jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) + end do + ! Loop over primary-set A-neighbours of k + do i = 1, at%n_hnab(k_in_halo) + ! nabeg = at%i_beg(k_in_halo) + i - 1 + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) + nd1 = ahalo%ndimi(i_in_prim) + icad = (i_in_prim-1) * chalo%ni_in_halo + ! nabeg index for openMP is calculated inside loop, here + nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) + ! Loop over B-neighbours of atom k + !$omp do schedule(dynamic) + do j = 1, nbnab(k_in_part) + ! nbbeg = nbkbeg + j - 1 + nd2 = bndim2(nbkbeg+j-1) + nbbeg = nb_nd_kbeg + nd2_1st(j) + j_in_halo = jbnab2ch(j) + if (j_in_halo /= 0) then + ncbeg = chalo%i_h2d(icad+j_in_halo) + !nd2 = chalo%ndimj(j_in_halo) + if (ncbeg /= 0 ) then ! multiplication of ndim x ndim blocks + ! if (PRESENT(debug)) & + ! write (21+debug, *) 'Details2: ', j, nd2, & + ! (nabeg-1)/(nd1*nd3), (ncbeg-1)/(nd1*nd2), & + ! (nbbeg-1)/(nd2*nd3) +!DIR$ NOPATTERN + do n2 = 1, nd2 + nbaddr = nbbeg + nd3 * (n2 - 1) + ncaddr = ncbeg + nd1 * (n2 - 1) + do n1 = 1, nd1 + naaddr = nabeg + nd3 * (n1 - 1) + do n3 = 1, nd3 + c(ncaddr+n1-1) = c(ncaddr+n1-1) + & + a(naaddr+n3-1) * b(nbaddr+n3-1) + end do + end do + end do + end if + end if ! End of if(j_in_halo.ne.0) + end do ! End of j = 1, nbnab +!$omp end do + end do ! End of i = 1, at%n_hnab + end do ! End of k = 1, nahpart + return + end subroutine m_kern_max + !!***** + + + !!****f* multiply_kernel/m_kern_min * + !! + !! NAME + !! m_kern_min + !! USAGE + !! + !! PURPOSE + !! multiplication kernel for minimal case and extensions thereof. + !! + !! nah_part: the number of atoms in the A-halo that are contained + !! in the current partition K. + !! + !! kseq(k): the unpruned sequence number of atom k in the current + !! partition. `Unpruned' means that the sequence + !! number counts all atoms in the partition, and not just + !! those in the A-halo. The atom in question is specified + !! by its `pruned' sequence number k. + !! + !! k_in_part: temporary variable for current value of kseq(k). + !! + !! k_halo(.): the A-halo sequence number of atom k. The latter is + !! specified by its partition number and its pruned + !! sequence number k in that partition. + !! + !! k_in_halo: temporary variable for current value of k_halo(.) + !! + !! kbeg(kpart): specifies address in k_halo(.) for start of information + !! about atoms in partition kpart. The label kpart + !! goes over all partitions containing atoms in the + !! A-halo. + !! + !! kpart: A-halo seq. no. of current partition K + !! + !! nahnab(k_in_halo): + !! number of atoms in primary set that are A-neighbours of + !! a given atom in the A-halo, the latter being given by its + !! A-halo sequence number k_in_halo. + !! + !! i_prim(.): sequence number of atom i in primary set, this + !! atom being specified as ith neighbour of atom + !! k in the A-halo + !! + !! ibeg(k_in_halo): + !! address in i_prim(.) where index data for atom k + !! start, the latter being specified by k_in_halo. + !! + !! iaaddr(k_in_halo): + !! address in array a where data for atom k start, + !! the latter being specified by k_in_halo. + !! + !! nbnab(k_in_part): + !! number of B-neighbours of atom k, the latter being + !! specified by its (unpruned) seq. no. in partition K. + !! + !! ibaddr(k_in_part): + !! address in array b where data for atom k start. + !! + !! jch2cad(.): address in array ! where data for (i,j) pair start. + !! + !! icad: address in jch2cad where info for atom i starts. + !! + !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being + !! specified as the jth B-neighbour of atom k. + !! + !! ni_in_chalo: total number of atoms in the C-halo. + !! + !! ibpart(.): partition to which each atom j belongs, the latter + !! being specified as jth B-neighbour of atom k. + !! + !! ibseq(.): unpruned sequence number in partition for each + !! atom j, the latter being specified as in ibpart. + !! + !! ibindaddr(k_in_part): + !! address in arrays ibpart(.) and ibseq(.) where + !! data for atom k start. + !! + !! k_off: offset in partition labelling to account for p.b.c. + !! + !! j_halo(.): C-halo sequence number of atom j, the latter being + !! specified in partition labelling. + !! + !! jchbeg(jpart): address in array j_halo(.) where data for + !! partition jpart start. + !! INPUTS + !! + !! + !! USES + !! + !! AUTHOR + !! M.J.Gillan/D.R.Bowler + !! CREATION DATE + !! 25/11/99 + !! MODIFICATION HISTORY + !! 20/06/2001 dave + !! Added ROBODoc header + !! 2012/07/18 L.Tong + !! - Added OpenMP directives + !! 2012/08/02 L.Tong + !! - Added C preprocessors for switching between codes for openMP + !! and standard, this is done to get the best efficiency. See + !! the notes in m_kern_max for details. + !! SOURCE + !! + subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & + at, mx_absb, mx_part, mx_iprim, lena, lenb, & + lenc) + use datatypes + use matrix_module + use basic_types, only: primary_set + use primary_module, only: bundle + + implicit none + + ! Passed variables + type(matrix_halo) :: ahalo, chalo + type(matrix_trans) :: at + integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc + integer :: kpart, k_off + ! Remember that a is a local transpose + real(double) :: a(lena) + real(double) :: b(lenb) + real(double) :: c(lenc) + ! dimension declarations + integer(integ), intent(in) :: ib_nd_acc(:) + integer(integ), intent(in) :: ibaddr(:) + integer(integ), intent(in) :: nbnab(:) + integer(integ), intent(in) :: ibpart(:) + integer(integ), intent(in) :: ibseq(:) + integer(integ), intent(in) :: bndim2(:) + ! Local variables + integer :: jbnab2ch(mx_absb) + integer :: k, k_in_part, k_in_halo, nbkbeg, j, jpart, jseq + integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: n1, n2, n3, nb_nd_kbeg + integer :: nd1, nd2, nd3 + integer :: naaddr, nbaddr, ncaddr + ! For OpenMP + integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) + + ! Loop over atoms k in current A-halo partn + do k = 1, ahalo%nh_part(kpart) + k_in_halo = ahalo%j_beg(kpart) + k - 1 + k_in_part = ahalo%j_seq(k_in_halo) + nbkbeg = ibaddr(k_in_part) + nb_nd_kbeg = ib_nd_acc(k_in_part) + nd3 = ahalo%ndimj(k_in_halo) + ! for OpenMP sub-array indexing + nd1_1st(1) = 0 + do i = 2, at%n_hnab(k_in_halo) + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) + nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) + end do + nd2_1st(1) = 0 + do j = 2, nbnab(k_in_part) + nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) + end do + ! transcription of j from partition to C-halo labelling + do j = 1, nbnab(k_in_part) + jpart = ibpart(nbkbeg+j-1) + k_off + jseq = ibseq(nbkbeg+j-1) + jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) + end do + ! Loop over primary-set A-neighbours of k + do i = 1, at%n_hnab(k_in_halo) + !nabeg=at%i_beg(k_in_halo)+i-1 + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) + nd1 = ahalo%ndimi(i_in_prim) + icad = (i_in_prim-1) * chalo%ni_in_halo + nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) + ! Loop over B-neighbours of atom k + !$omp do schedule(dynamic) + do j = 1, nbnab(k_in_part) + !nbbeg = nbkbeg + j - 1 + nd2 = bndim2(nbkbeg+j-1) + nbbeg = nb_nd_kbeg + nd2_1st(j) + j_in_halo = jbnab2ch(j) + if (j_in_halo /= 0) then + !nd2 = chalo%ndimj(j_in_halo) + ncbeg = chalo%i_h2d(icad+j_in_halo) + if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks +!DIR$ NOPATTERN + do n2=1, nd2 + nbaddr = nbbeg + nd3 * (n2 - 1) + ncaddr = ncbeg + nd1 * (n2 - 1) + do n1 = 1, nd1 + naaddr = nabeg + nd3 * (n1 - 1) + do n3 = 1, nd3 + a(naaddr+n3-1) = a(naaddr+n3-1) + & + c(ncaddr+n1-1) * b(nbaddr+n3-1) + end do + end do + end do + end if + end if + end do + end do +!$omp end do + end do + return + end subroutine m_kern_min + !!***** + +end module multiply_kernel From 024227921a4367560d6cb74aa4f7979c72dc783f Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Tue, 19 Dec 2023 11:48:20 +0000 Subject: [PATCH 030/249] Add kernel where we thread over both i and j with collapse(2) --- src/multiply_kernel_ompGemm_m_collapse2.f90 | 494 ++++++++++++++++++++ 1 file changed, 494 insertions(+) create mode 100644 src/multiply_kernel_ompGemm_m_collapse2.f90 diff --git a/src/multiply_kernel_ompGemm_m_collapse2.f90 b/src/multiply_kernel_ompGemm_m_collapse2.f90 new file mode 100644 index 000000000..699fb6fcc --- /dev/null +++ b/src/multiply_kernel_ompGemm_m_collapse2.f90 @@ -0,0 +1,494 @@ +! -*- mode: F90; mode: font-lock -*- +! ------------------------------------------------------------------------------ +! $Id$ +! ------------------------------------------------------------------------------ +! Module multiply_kernel +! ------------------------------------------------------------------------------ +! Code area 2: matrices +! ------------------------------------------------------------------------------ + +!!****h* Conquest/multiply_kernel +!! NAME +!! multiply_kernel +!! PURPOSE +!! Contains the matrix multiplication kernel subroutines used for +!! Conquest matrix multiplication. This is one of the hottest part +!! of the code. +!! |---------------------------------------------| +!! | This is the version using GEMM library call | +!! |---------------------------------------------| +!! AUTHOR +!! L.Tong +!! CREATION DATE +!! 2012/08/28 +!! MODIFICATION HISTORY +!! SOURCE +!! +module multiply_kernel + +!!***** + +contains + + !!****f* multiply_kernel/m_kern_max + !! + !! NAME + !! m_kern_max + !! USAGE + !! + !! PURPOSE + !! multiplication kernel for maximal case and reductions thereof. + !! + !! nah_part: the number of atoms in the A-halo that are contained + !! in the current partition K. + !! + !! kseq(k): the unpruned sequence number of atom k in the current + !! partition. `Unpruned' means that the sequence + !! number counts all atoms in the partition, and not just + !! those in the A-halo. The atom in question is specified + !! by its `pruned' sequence number k. + !! + !! k_in_part: temporary variable for current value of kseq(k). + !! + !! k_halo(.): the A-halo sequence number of atom k. The latter is + !! specified by its partition number and its pruned + !! sequence number k in that partition. + !! + !! k_in_halo: temporary variable for current value of k_halo(.) + !! + !! kbeg(kpart): specifies address in k_halo(.) for start of information + !! about atoms in partition kpart. The label kpart + !! goes over all partitions containing atoms in the + !! A-halo. + !! + !! kpart: A-halo seq. no. of current partition K + !! + !! nahnab(k_in_halo): + !! number of atoms in primary set that are A-neighbours of + !! a given atom in the A-halo, the latter being given by its + !! A-halo sequence number k_in_halo. + !! + !! i_prim(.): sequence number of atom i in primary set, this + !! atom being specified as ith neighbour of atom + !! k in the A-halo + !! + !! ibeg(k_in_halo): + !! address in i_prim(.) where index data for atom k + !! start, the latter being specified by k_in_halo. + !! + !! iaaddr(k_in_halo): + !! address in array a where data for atom k start, + !! the latter being specified by k_in_halo. + !! + !! nbnab(k_in_part): + !! number of B-neighbours of atom k, the latter being + !! specified by its (unpruned) seq. no. in partition K. + !! + !! ibaddr(k_in_part): + !! address in array b where data for atom k start. + !! + !! jch2cad(.): address in array c where data for (i,j) pair start. + !! + !! icad: address in jch2cad where info for atom i starts. + !! + !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being + !! specified as the jth B-neighbour of atom k. + !! + !! ni_in_chalo: total number of atoms in the C-halo. + !! + !! ibpart(.): partition to which each atom j belongs, the latter + !! being specified as jth B-neighbour of atom k. + !! + !! ibseq(.): unpruned sequence number in partition for each + !! atom j, the latter being specified as in ibpart. + !! + !! ibindaddr(k_in_part): + !! address in arrays ibpart(.) and ibseq(.) where + !! data for atom k start. + !! + !! k_off: offset in partition labelling to account for p.b.c. + !! + !! j_halo(.): C-halo sequence number of atom j, the latter being + !! specified in partition labelling. + !! + !! jchbeg(jpart): address in array j_halo(.) where data for + !! partition jpart start. + !! INPUTS + !! + !! + !! USES + !! + !! AUTHOR + !! M.J.Gillan/D.R.Bowler + !! CREATION DATE + !! 25/11/99 + !! MODIFICATION HISTORY + !! 20/06/2001 dave + !! Added ROBODoc header + !! SOURCE + !! + subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & + at, mx_absb, mx_part, mx_iprim, lena, lenb, & + lenc, debug) + use datatypes + use matrix_module + use basic_types, only: primary_set + use primary_module, only: bundle + use numbers, only: zero, one + + implicit none + + ! Passed variables + type(matrix_halo) :: ahalo, chalo + type(matrix_trans) :: at + integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc + integer :: kpart, k_off + real(double) :: a(lena) + real(double) :: b(lenb) + real(double) :: c(lenc) + integer, optional :: debug + ! Remote indices + integer(integ), intent(in) :: ib_nd_acc(:) + integer(integ), intent(in) :: ibaddr(:) + integer(integ), intent(in) :: nbnab(:) + integer(integ), intent(in) :: ibpart(:) + integer(integ), intent(in) :: ibseq(:) + integer(integ), intent(in) :: bndim2(:) + ! Local variables + integer :: jbnab2ch(mx_absb) ! Automatic array + integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq + integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: n1, n2, n3, nb_nd_kbeg + integer :: nd1, nd2, nd3 + integer :: naaddr, nbaddr, ncaddr + real(double), allocatable, dimension(:,:) :: tempb, tempa, tempc + integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen + external :: dgemm + ! OpenMP required indexing variables + integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) + + ! Allocate tempa, tempb, tempc to largest possible size outside the loop + maxnd1 = maxval(ahalo%ndimi) + maxnd2 = maxval(bndim2) + maxnd3 = maxval(ahalo%ndimj) + maxlen = maxval(nbnab) * maxnd2 + allocate(tempa(maxnd1,maxnd3), tempc(maxnd1,maxlen), tempb(maxnd3,maxlen)) + tempa = zero + tempb = zero + tempc = zero + ! Loop over atoms k in current A-halo partn + !write(*,*) "number of iterations in k loop",ahalo%nh_part(kpart) + do k = 1, ahalo%nh_part(kpart) + k_in_halo = ahalo%j_beg(kpart) + k - 1 + k_in_part = ahalo%j_seq(k_in_halo) + nbkbeg = ibaddr(k_in_part) + nb_nd_kbeg = ib_nd_acc(k_in_part) + nd3 = ahalo%ndimj(k_in_halo) + ! if (PRESENT(debug)) write (21+debug,*) 'Details1: ', k, nb_nd_kbeg + ! for OpenMP sub-array indexing + nd1_1st(1) = 0 + do i = 2, at%n_hnab(k_in_halo) + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) + nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) + end do + nd2_1st(1) = 0 + do j = 2, nbnab(k_in_part) + nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) + end do + ! transcription of j from partition to C-halo labelling + do j = 1, nbnab(k_in_part) + jpart = ibpart(nbkbeg+j-1) + k_off + jseq = ibseq(nbkbeg+j-1) + jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) + end do + !write(*,*) " number of iterations in i loop", at%n_hnab(k_in_halo) + ! Loop over primary-set A-neighbours of k + !$omp do schedule(dynamic) collapse(2) + do i = 1, at%n_hnab(k_in_halo) + ! nabeg = at%i_beg(k_in_halo) + i - 1 + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) + nd1 = ahalo%ndimi(i_in_prim) + nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) + do n1 = 1, nd1 + naaddr = nabeg + nd3 * (n1 - 1) + do n3 = 1, nd3 + tempa(n1,n3) = a(naaddr+n3-1) + end do + end do + icad = (i_in_prim - 1) * chalo%ni_in_halo + sofar = 0 + ! Loop over B-neighbours of atom k + !write(*,*) " number of iterations j loop", nbnab(k_in_part) + do j = 1, nbnab(k_in_part) + nd2 = bndim2(nbkbeg+j-1) + nbbeg = nb_nd_kbeg + nd2_1st(j) + j_in_halo = jbnab2ch(j) + if (j_in_halo /= 0) then + ncbeg = chalo%i_h2d(icad+j_in_halo) + if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks + ! if (present(debug)) & + ! write (21+debug,*) 'Details2: ', j, nd2, & + ! (nabeg-1)/(nd1*nd3), & + ! (ncbeg-1)/(nd1*nd2), & + ! (nbbeg-1)/(nd2*nd3) +!DIR$ NOPATTERN + do n2 = 1, nd2 + nbaddr = nbbeg + nd3 * (n2 - 1) + do n3 = 1, nd3 + tempb(n3,sofar+n2) = b(nbaddr+n3-1) + end do + end do + sofar = sofar + nd2 + end if + end if ! End of if (j_in_halo /= 0) + end do ! End of j = 1, nbnab + if (sofar > 0) then + ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc + call dgemm('n', 'n', nd1, sofar, nd3, one, tempa, & + maxnd1, tempb, maxnd3, zero, tempc, maxnd1) + end if + sofar = 0 + ! Loop over B-neighbours of atom k + do j = 1, nbnab(k_in_part) + nd2 = bndim2(nbkbeg+j-1) + j_in_halo = jbnab2ch(j) + if (j_in_halo /= 0) then + ncbeg = chalo%i_h2d(icad+j_in_halo) + if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks + do n2 = 1, nd2 + ncaddr = ncbeg + nd1 * (n2 - 1) + do n1 = 1, nd1 + c(ncaddr+n1-1) = c(ncaddr+n1-1) + tempc(n1,sofar+n2) + end do + end do + sofar = sofar + nd2 + end if + end if + end do ! end of j = 1, nbnab(k_in_part) + end do ! end of i = 1, at%n_hnab +!$omp end do + end do ! end of k = 1, nahpart + deallocate(tempa, tempb, tempc) + return + end subroutine m_kern_max + !!***** + + + !!****f* multiply_kernel/m_kern_min + !! + !! NAME + !! m_kern_min + !! USAGE + !! + !! PURPOSE + !! multiplication kernel for minimal case and extensions thereof. + !! + !! nah_part: the number of atoms in the A-halo that are contained + !! in the current partition K. + !! + !! kseq(k): the unpruned sequence number of atom k in the current + !! partition. `Unpruned' means that the sequence + !! number counts all atoms in the partition, and not just + !! those in the A-halo. The atom in question is specified + !! by its `pruned' sequence number k. + !! + !! k_in_part: temporary variable for current value of kseq(k). + !! + !! k_halo(.): the A-halo sequence number of atom k. The latter is + !! specified by its partition number and its pruned + !! sequence number k in that partition. + !! + !! k_in_halo: temporary variable for current value of k_halo(.) + !! + !! kbeg(kpart): specifies address in k_halo(.) for start of information + !! about atoms in partition kpart. The label kpart + !! goes over all partitions containing atoms in the + !! A-halo. + !! + !! kpart: A-halo seq. no. of current partition K + !! + !! nahnab(k_in_halo): + !! number of atoms in primary set that are A-neighbours of + !! a given atom in the A-halo, the latter being given by its + !! A-halo sequence number k_in_halo. + !! + !! i_prim(.): sequence number of atom i in primary set, this + !! atom being specified as ith neighbour of atom + !! k in the A-halo + !! + !! ibeg(k_in_halo): + !! address in i_prim(.) where index data for atom k + !! start, the latter being specified by k_in_halo. + !! + !! iaaddr(k_in_halo): + !! address in array a where data for atom k start, + !! the latter being specified by k_in_halo. + !! + !! nbnab(k_in_part): + !! number of B-neighbours of atom k, the latter being + !! specified by its (unpruned) seq. no. in partition K. + !! + !! ibaddr(k_in_part): + !! address in array b where data for atom k start. + !! + !! jch2cad(.): address in array ! where data for (i,j) pair start. + !! + !! icad: address in jch2cad where info for atom i starts. + !! + !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being + !! specified as the jth B-neighbour of atom k. + !! + !! ni_in_chalo: total number of atoms in the C-halo. + !! + !! ibpart(.): partition to which each atom j belongs, the latter + !! being specified as jth B-neighbour of atom k. + !! + !! ibseq(.): unpruned sequence number in partition for each + !! atom j, the latter being specified as in ibpart. + !! + !! ibindaddr(k_in_part): + !! address in arrays ibpart(.) and ibseq(.) where + !! data for atom k start. + !! + !! k_off: offset in partition labelling to account for p.b.c. + !! + !! j_halo(.): C-halo sequence number of atom j, the latter being + !! specified in partition labelling. + !! + !! jchbeg(jpart): address in array j_halo(.) where data for + !! partition jpart start. + !! INPUTS + !! + !! + !! USES + !! + !! AUTHOR + !! M.J.Gillan/D.R.Bowler + !! CREATION DATE + !! 25/11/99 + !! MODIFICATION HISTORY + !! 20/06/2001 dave + !! Added ROBODoc header + !! SOURCE + !! + subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & + at, mx_absb, mx_part, mx_iprim, lena, lenb, & + lenc) + use datatypes + use matrix_module + use basic_types, only: primary_set + use primary_module, only: bundle + use numbers, only: one, zero + + implicit none + + ! Passed variables + type(matrix_halo) :: ahalo, chalo + type(matrix_trans) :: at + integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc + integer :: kpart, k_off + ! Remember that a is a local transpose + real(double) :: a(lena) + real(double) :: b(lenb) + real(double) :: c(lenc) + ! dimension declarations + integer(integ), intent(in) :: ib_nd_acc(:) + integer(integ), intent(in) :: ibaddr(:) + integer(integ), intent(in) :: nbnab(:) + integer(integ), intent(in) :: ibpart(:) + integer(integ), intent(in) :: ibseq(:) + integer(integ), intent(in) :: bndim2(:) + ! Local variables + integer :: jbnab2ch(mx_absb) + integer :: k, k_in_part, k_in_halo, nbkbeg, j, jpart, jseq + integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: n1, n2, n3, nb_nd_kbeg + integer :: nd1, nd2, nd3 + integer :: naaddr, nbaddr, ncaddr + integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen + real(double), allocatable, dimension(:,:) :: tempb, tempc + external :: dgemm + ! OpenMP required indexing variables + integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) + + maxnd1 = maxval(ahalo%ndimi) + maxnd2 = maxval(bndim2) + maxnd3 = maxval(ahalo%ndimj) + maxlen = maxval(nbnab) * maxnd2 + allocate(tempb(maxnd3,maxlen), tempc(maxlen,maxnd1)) + tempb = zero + tempc = zero + ! Loop over atoms k in current A-halo partn + do k = 1, ahalo%nh_part(kpart) + k_in_halo = ahalo%j_beg(kpart) + k - 1 + k_in_part = ahalo%j_seq(k_in_halo) + nbkbeg = ibaddr(k_in_part) + nb_nd_kbeg = ib_nd_acc(k_in_part) + nd3 = ahalo%ndimj(k_in_halo) + ! for OpenMP sub-array indexing + nd1_1st(1) = 0 + do i = 2, at%n_hnab(k_in_halo) + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) + nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) + end do + nd2_1st(1) = 0 + do j = 2, nbnab(k_in_part) + nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) + end do + ! transcription of j from partition to C-halo labelling + do j = 1, nbnab(k_in_part) + jpart = ibpart(nbkbeg+j-1) + k_off + jseq = ibseq(nbkbeg+j-1) + jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) + end do + ! Loop over primary-set A-neighbours of k + !$omp do schedule(dynamic) collapse(2) + do i = 1, at%n_hnab(k_in_halo) + ! nabeg = at%i_beg(k_in_halo) + i - 1 + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) + nd1 = ahalo%ndimi(i_in_prim) + nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) + icad = (i_in_prim-1) * chalo%ni_in_halo + sofar = 0 + ! Loop over B-neighbours of atom k + do j = 1, nbnab(k_in_part) + ! nbbeg = nbkbeg + j - 1 + nd2 = bndim2(nbkbeg+j-1) + nbbeg = nb_nd_kbeg + nd2_1st(j) + j_in_halo = jbnab2ch(j) + if (j_in_halo /= 0) then + ! nd2 = chalo%ndimj(j_in_halo) + ncbeg = chalo%i_h2d(icad+j_in_halo) + if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks +!DIR$ NOPATTERN + do n2 = 1, nd2 + nbaddr = nbbeg + nd3 * (n2 - 1) + ncaddr = ncbeg + nd1 * (n2 - 1) + do n3 = 1, nd3 + tempb(n3,sofar+n2) = b(nbaddr+n3-1) + end do + do n1 = 1, nd1 + tempc(sofar+n2,n1) = c(ncaddr+n1-1) + end do + end do + sofar = sofar + nd2 + end if + end if + end do + if (sofar > 0) then + ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc + call dgemm('n', 'n', nd3, nd1, sofar, one, tempb, & + maxnd3, tempc, maxlen, one, a(nabeg:), nd3) + end if + end do +!$omp end do + end do + deallocate(tempb, tempc) + return + end subroutine m_kern_min + !!***** + +end module multiply_kernel + From 914166aeb2c06d613045ed421ab9487b67ae247e Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Tue, 19 Dec 2023 12:03:49 +0000 Subject: [PATCH 031/249] Change schedule to runtime for testing. Fix omp end bug --- src/multiply_kernel_ompDojj.f90 | 6 +++--- src/multiply_kernel_ompGemm_m_collapse2.f90 | 4 ++-- src/multiply_kernel_ompGemm_m_parallelj.f90 | 6 +++--- 3 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/multiply_kernel_ompDojj.f90 b/src/multiply_kernel_ompDojj.f90 index 885015300..2b4860478 100644 --- a/src/multiply_kernel_ompDojj.f90 +++ b/src/multiply_kernel_ompDojj.f90 @@ -219,7 +219,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! nabeg index for openMP is calculated inside loop, here nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) ! Loop over B-neighbours of atom k - !$omp do schedule(dynamic) + !$omp do schedule(runtime) do j = 1, nbnab(k_in_part) ! nbbeg = nbkbeg + j - 1 nd2 = bndim2(nbkbeg+j-1) @@ -427,7 +427,7 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & icad = (i_in_prim-1) * chalo%ni_in_halo nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) ! Loop over B-neighbours of atom k - !$omp do schedule(dynamic) + !$omp do schedule(runtime) do j = 1, nbnab(k_in_part) !nbbeg = nbkbeg + j - 1 nd2 = bndim2(nbkbeg+j-1) @@ -452,8 +452,8 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end if end if end do + !$omp end do end do -!$omp end do end do return end subroutine m_kern_min diff --git a/src/multiply_kernel_ompGemm_m_collapse2.f90 b/src/multiply_kernel_ompGemm_m_collapse2.f90 index 699fb6fcc..69be69e90 100644 --- a/src/multiply_kernel_ompGemm_m_collapse2.f90 +++ b/src/multiply_kernel_ompGemm_m_collapse2.f90 @@ -204,7 +204,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do !write(*,*) " number of iterations in i loop", at%n_hnab(k_in_halo) ! Loop over primary-set A-neighbours of k - !$omp do schedule(dynamic) collapse(2) + !$omp do schedule(runtime) collapse(2) do i = 1, at%n_hnab(k_in_halo) ! nabeg = at%i_beg(k_in_halo) + i - 1 i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) @@ -444,7 +444,7 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) end do ! Loop over primary-set A-neighbours of k - !$omp do schedule(dynamic) collapse(2) + !$omp do schedule(runtime) collapse(2) do i = 1, at%n_hnab(k_in_halo) ! nabeg = at%i_beg(k_in_halo) + i - 1 i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) diff --git a/src/multiply_kernel_ompGemm_m_parallelj.f90 b/src/multiply_kernel_ompGemm_m_parallelj.f90 index 75b223c31..5763a2796 100644 --- a/src/multiply_kernel_ompGemm_m_parallelj.f90 +++ b/src/multiply_kernel_ompGemm_m_parallelj.f90 @@ -216,7 +216,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & icad = (i_in_prim - 1) * chalo%ni_in_halo sofar = 0 ! Loop over B-neighbours of atom k - !$omp do schedule(dynamic) + !$omp do schedule(runtime) do j = 1, nbnab(k_in_part) nd2 = bndim2(nbkbeg+j-1) nbbeg = nb_nd_kbeg + nd2_1st(j) @@ -248,7 +248,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end if sofar = 0 ! Loop over B-neighbours of atom k - !$omp do schedule(dynamic) + !$omp do schedule(runtime) do j = 1, nbnab(k_in_part) nd2 = bndim2(nbkbeg+j-1) j_in_halo = jbnab2ch(j) @@ -451,7 +451,7 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & icad = (i_in_prim-1) * chalo%ni_in_halo sofar = 0 ! Loop over B-neighbours of atom k - !$omp do schedule(dynamic) + !$omp do schedule(runtime) do j = 1, nbnab(k_in_part) ! nbbeg = nbkbeg + j - 1 nd2 = bndim2(nbkbeg+j-1) From b7822b80dc95879275d9e516f47319c2f6f270ab Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Wed, 10 Jan 2024 11:18:23 +0000 Subject: [PATCH 032/249] Add OpenAcc multiply kernel for testing --- src/multiply_kernel_acc.f90 | 642 ++++++++++++++++++++++++++++++++++++ 1 file changed, 642 insertions(+) create mode 100644 src/multiply_kernel_acc.f90 diff --git a/src/multiply_kernel_acc.f90 b/src/multiply_kernel_acc.f90 new file mode 100644 index 000000000..ed1bfcae4 --- /dev/null +++ b/src/multiply_kernel_acc.f90 @@ -0,0 +1,642 @@ +! -*- mode: F90; mode: font-lock -*- +! ------------------------------------------------------------------------------ +! $Id$ +! ------------------------------------------------------------------------------ +! Module multiply_kernel +! ------------------------------------------------------------------------------ +! Code area 2: matrices +! ------------------------------------------------------------------------------ +! +!!****h* Conquest/multiply_kernel +!! NAME +!! multiply_kernel +!! PURPOSE +!! Contains the matrix multiplication kernel subroutines used for +!! Conquest matrix multiplication. This is one of the hottest part +!! of the code. +!! |----------------------------------| +!! | This is the version with OpenACC | +!! |----------------------------------| +!! AUTHOR +!! A.Naruse +!! CREATION DATE +!! 2020/06/04 +!! MODIFICATION HISTORY +!! 2020/06/04 A.Naruse +!! - Copied multiply_kernel_default.f90 and modified it for OpenACC +!! SOURCE +!! +! ------------------------------------------------------------------------------ +! Copyright (c) 2020, NVIDIA CORPORATION. All rights reserved. +! +! Permission is hereby granted, free of charge, to any person obtaining a +! copy of this software and associated documentation files (the "Software"), +! to deal in the Software without restriction, including without limitation +! the rights to use, copy, modify, merge, publish, distribute, sublicense, +! and/or sell copies of the Software, and to permit persons to whom the +! Software is furnished to do so, subject to the following conditions: +! +! The above copyright notice and this permission notice shall be included in +! all copies or substantial portions of the Software. +! +! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL +! THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING +! FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER +! DEALINGS IN THE SOFTWARE. +! ------------------------------------------------------------------------------ +module multiply_kernel + use nvtx + + integer, allocatable, target :: work_IJKN_0(:,:,:,:), work_IJKN_1(:,:,:,:), work_IJKN_2(:,:,:,:) + integer, allocatable, target :: work_N_0(:), work_N_1(:), work_N_2(:) + +#define arr_num_k(N) work_N(N) +#define arr_nd3(K,N) work_IJKN(1, 1,K,N) +#define arr_num_i(K,N) work_IJKN(1, 2,K,N) +#define arr_num_j(K,N) work_IJKN(1, 3,K,N) +#define arr_nabeg(I,K,N) work_IJKN(1+(I), 1,K,N) +#define arr_nd1(I,K,N) work_IJKN(1+(I), 2,K,N) +#define arr_icad(I,K,N) work_IJKN(1+(I), 3,K,N) +#define arr_nbbeg(J,K,N) work_IJKN(1+max_i+(J),1,K,N) +#define arr_nd2(J,K,N) work_IJKN(1+max_i+(J),2,K,N) +#define arr_j_in_halo(J,K,N) work_IJKN(1+max_i+(J),3,K,N) + +!!***** + +contains + + !!****f* multiply_kernel/m_kern_max * + !! + !! NAME + !! m_kern_max + !! USAGE + !! + !! PURPOSE + !! multiplication kernel for maximal case and reductions thereof. + !! + !! nah_part: the number of atoms in the A-halo that are contained + !! in the current partition K. + !! + !! kseq(k): the unpruned sequence number of atom k in the current + !! partition. `Unpruned' means that the sequence + !! number counts all atoms in the partition, and not just + !! those in the A-halo. The atom in question is specified + !! by its `pruned' sequence number k. + !! + !! k_in_part: temporary variable for current value of kseq(k). + !! + !! k_halo(.): the A-halo sequence number of atom k. The latter is + !! specified by its partition number and its pruned + !! sequence number k in that partition. + !! + !! k_in_halo: temporary variable for current value of k_halo(.) + !! + !! kbeg(kpart): specifies address in k_halo(.) for start of information + !! about atoms in partition kpart. The label kpart + !! goes over all partitions containing atoms in the + !! A-halo. + !! + !! nahnab(k_in_halo): + !! number of atoms in primary set that are A-neighbours of + !! a given atom in the A-halo, the latter being given by its + !! A-halo sequence number k_in_halo. + !! + !! i_prim(.): sequence number of atom i in primary set, this + !! atom being specified as ith neighbour of atom + !! k in the A-halo + !! + !! ibeg(k_in_halo): + !! address in i_prim(.) where index data for atom k + !! start, the latter being specified by k_in_halo. + !! + !! iaaddr(k_in_halo): + !! address in array a where data for atom k start, + !! the latter being specified by k_in_halo. + !! + !! nbnab(k_in_part): + !! number of B-neighbours of atom k, the latter being + !! specified by its (unpruned) seq. no. in partition K. + !! + !! ibaddr(k_in_part): + !! address in array b where data for atom k start. + !! + !! jch2cad(.): address in array c where data for (i,j) pair start. + !! + !! icad: address in jch2cad where info for atom i starts. + !! + !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being + !! specified as the jth B-neighbour of atom k. + !! + !! ni_in_chalo: total number of atoms in the C-halo. + !! + !! ibpart(.): partition to which each atom j belongs, the latter + !! being specified as jth B-neighbour of atom k. + !! + !! ibseq(.): unpruned sequence number in partition for each + !! atom j, the latter being specified as in ibpart. + !! + !! ibindaddr(k_in_part): + !! address in arrays ibpart(.) and ibseq(.) where + !! data for atom k start. + !! + !! j_halo(.): C-halo sequence number of atom j, the latter being + !! specified in partition labelling. + !! + !! jchbeg(jpart): address in array j_halo(.) where data for + !! partition jpart start. + !! + !! kpart_s: starting A-halo seq. no. of current partition K + !! + !! n_kpart: number of ??? handling the same halo part (?) + !! + !! side: ID of workspace buffer to be used + !! + !! INPUTS + !! + !! + !! USES + !! + !! AUTHOR + !! M.J.Gillan/D.R.Bowler + !! CREATION DATE + !! 25/11/99 + !! MODIFICATION HISTORY + !! 20/06/2001 dave + !! Added ROBODoc header + !! 2020/06/04 A.Naruse + !! - Copied from multiply_kernel_default.f90 and refactoring for GPU + !! SOURCE + !! + subroutine m_kern_max(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & + at, mx_absb, mx_part, mx_iprim, lena, lenb, & + lenc, side, debug) + use datatypes + use matrix_module + use basic_types, only: primary_set + use primary_module, only: bundle + + implicit none + + ! Passed variables + type(matrix_halo) :: ahalo, chalo + type(matrix_trans) :: at + integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc + integer :: kpart_s, n_kpart + real(double) :: a(lena) + real(double) :: b(lenb) + real(double) :: c(lenc) + integer :: side + integer, optional :: debug + ! Remote indices + integer(integ) :: ib_nd_acc(mx_part) + integer(integ) :: ibaddr(mx_part) + integer(integ) :: nbnab(mx_part) + integer(integ) :: ibpart(mx_part*mx_absb) + integer(integ) :: ibseq(mx_part*mx_absb) + integer(integ) :: bndim2(mx_part*mx_absb) + ! Local variables + integer :: jbnab2ch(mx_absb) ! Automatic array + integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq + integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: n1, n2, n3, nb_nd_kbeg + integer :: nd1, nd2, nd3 + integer :: naaddr, nbaddr, ncaddr + ! + real(double) :: tmp + integer :: l + integer :: max_i, max_j, max_k, max_nd1, max_nd2, max_nd3 + integer, pointer :: work_IJKN(:,:,:,:) + integer, pointer :: work_N(:) + + call nvtxStartRange('m_kern_max', __LINE__) + + call m_kern_prep(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, bndim2, ahalo, chalo, at, & + mx_absb, mx_part, mx_iprim, side, & + max_i, max_j, max_k, max_nd1, max_nd2, max_nd3) + + if (side == 0) then + work_IJKN => work_IJKN_0 + work_N => work_N_0 + else if (side == 1) then + work_IJKN => work_IJKN_1 + work_N => work_N_1 + else if (side == 2) then + work_IJKN => work_IJKN_2 + work_N => work_N_2 + else + call cq_abort('side must be 0, 1 or 2.') + endif + + !$acc parallel vector_length(32) copy(c) copyin(a, b) copyin(chalo, chalo%i_h2d, work_ijkn, work_n) async(side) + !$acc loop collapse(3) gang + do l = 1, n_kpart + ! Loop over B-neighbours of atom k + do j = 1, max_j + ! Loop over primary-set A-neighbours of k + do i = 1, max_i + !$acc loop collapse(3) vector + ! Loop over atoms k in current A-halo partn + do k = 1, max_k + ! multiplication of ndim x ndim blocks + do n2 = 1, max_nd2 + do n1 = 1, max_nd1 + if (k > arr_num_k(l)) cycle + if (j > arr_num_j(k,l)) cycle + if (i > arr_num_i(k,l)) cycle + j_in_halo = arr_j_in_halo(j,k,l) + if (j_in_halo == 0) cycle + icad = arr_icad(i,k,l) + ncbeg = chalo%i_h2d(icad+j_in_halo) + if (ncbeg == 0 ) cycle + nd1 = arr_nd1(i,k,l) + nd2 = arr_nd2(j,k,l) + nd3 = arr_nd3(k,l) + if (n1 > nd1) cycle + if (n2 > nd2) cycle + naaddr = arr_nabeg(i,k,l) + nd3 * (n1 - 1) + nbaddr = arr_nbbeg(j,k,l) + nd3 * (n2 - 1) + ncaddr = ncbeg + nd1 * (n2 - 1) + (n1 - 1) + tmp = 0.d0 + !$acc loop seq + do n3 = 1, nd3 + tmp = tmp + a(naaddr+n3-1) * b(nbaddr+n3-1) + end do + !$acc atomic update + c(ncaddr) = c(ncaddr) + tmp + !$acc end atomic + end do + end do + end do ! End of k = 1, max_k + end do ! End of i = 1, max_i + end do ! End of j = 1, max_j + end do + !$acc end parallel + + call nvtxEndRange + return + end subroutine m_kern_max + !!***** + + + !!****f* multiply_kernel/m_kern_min * + !! + !! NAME + !! m_kern_min + !! USAGE + !! + !! PURPOSE + !! multiplication kernel for minimal case and extensions thereof. + !! + !! nah_part: the number of atoms in the A-halo that are contained + !! in the current partition K. + !! + !! kseq(k): the unpruned sequence number of atom k in the current + !! partition. `Unpruned' means that the sequence + !! number counts all atoms in the partition, and not just + !! those in the A-halo. The atom in question is specified + !! by its `pruned' sequence number k. + !! + !! k_in_part: temporary variable for current value of kseq(k). + !! + !! k_halo(.): the A-halo sequence number of atom k. The latter is + !! specified by its partition number and its pruned + !! sequence number k in that partition. + !! + !! k_in_halo: temporary variable for current value of k_halo(.) + !! + !! kbeg(kpart): specifies address in k_halo(.) for start of information + !! about atoms in partition kpart. The label kpart + !! goes over all partitions containing atoms in the + !! A-halo. + !! + !! nahnab(k_in_halo): + !! number of atoms in primary set that are A-neighbours of + !! a given atom in the A-halo, the latter being given by its + !! A-halo sequence number k_in_halo. + !! + !! i_prim(.): sequence number of atom i in primary set, this + !! atom being specified as ith neighbour of atom + !! k in the A-halo + !! + !! ibeg(k_in_halo): + !! address in i_prim(.) where index data for atom k + !! start, the latter being specified by k_in_halo. + !! + !! iaaddr(k_in_halo): + !! address in array a where data for atom k start, + !! the latter being specified by k_in_halo. + !! + !! nbnab(k_in_part): + !! number of B-neighbours of atom k, the latter being + !! specified by its (unpruned) seq. no. in partition K. + !! + !! ibaddr(k_in_part): + !! address in array b where data for atom k start. + !! + !! jch2cad(.): address in array ! where data for (i,j) pair start. + !! + !! icad: address in jch2cad where info for atom i starts. + !! + !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being + !! specified as the jth B-neighbour of atom k. + !! + !! ni_in_chalo: total number of atoms in the C-halo. + !! + !! ibpart(.): partition to which each atom j belongs, the latter + !! being specified as jth B-neighbour of atom k. + !! + !! ibseq(.): unpruned sequence number in partition for each + !! atom j, the latter being specified as in ibpart. + !! + !! ibindaddr(k_in_part): + !! address in arrays ibpart(.) and ibseq(.) where + !! data for atom k start. + !! + !! j_halo(.): C-halo sequence number of atom j, the latter being + !! specified in partition labelling. + !! + !! jchbeg(jpart): address in array j_halo(.) where data for + !! partition jpart start. + !! + !! kpart_s: starting A-halo seq. no. of current partition K + !! + !! n_kpart: number of ??? handling the same halo part (?) + !! + !! side: ID of workspace buffer to be used + !! + !! INPUTS + !! + !! + !! USES + !! + !! AUTHOR + !! M.J.Gillan/D.R.Bowler + !! CREATION DATE + !! 25/11/99 + !! MODIFICATION HISTORY + !! 20/06/2001 dave + !! Added ROBODoc header + !! 2020/06/04 A.Naruse + !! - Copied from multiply_kernel_default.f90 and refactoring for GPU + !! SOURCE + !! + subroutine m_kern_min(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & + at, mx_absb, mx_part, mx_iprim, lena, lenb, & + lenc, side) + use datatypes + use matrix_module + use basic_types, only: primary_set + use primary_module, only: bundle + + implicit none + + ! Passed variables + type(matrix_halo) :: ahalo, chalo + type(matrix_trans) :: at + integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc + ! Remember that a is a local transpose + real(double) :: a(lena) + real(double) :: b(lenb) + real(double) :: c(lenc) + integer :: kpart_s, n_kpart + integer :: side + ! dimension declarations + integer :: ibaddr(mx_part) + integer :: ib_nd_acc(mx_part) + integer :: nbnab(mx_part) + integer :: ibpart(mx_part*mx_absb) + integer :: ibseq(mx_part*mx_absb) + integer :: bndim2(mx_part*mx_absb) + ! Local variables + integer :: jbnab2ch(mx_absb) + integer :: k, k_in_part, k_in_halo, nbkbeg, j, jpart, jseq + integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: n1, n2, n3, nb_nd_kbeg + integer :: nd1, nd2, nd3 + integer :: naaddr, nbaddr, ncaddr + ! + real(double) :: tmp + integer :: l + integer :: max_i, max_j, max_k, max_nd1, max_nd2, max_nd3 + integer, pointer :: work_IJKN(:,:,:,:) + integer, pointer :: work_N(:) + + call nvtxStartRange('m_kern_min', __LINE__) + + call m_kern_prep(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, bndim2, ahalo, chalo, at, & + mx_absb, mx_part, mx_iprim, side, & + max_i, max_j, max_k, max_nd1, max_nd2, max_nd3) + + if (side == 0) then + work_IJKN => work_IJKN_0 + work_N => work_N_0 + else if (side == 1) then + work_IJKN => work_IJKN_1 + work_N => work_N_1 + else if (side == 2) then + work_IJKN => work_IJKN_2 + work_N => work_N_2 + else + call cq_abort('side must be 0, 1 or 2.') + endif + + !$acc parallel vector_length(32) copy(a) copyin(b, c) copyin(chalo, chalo%i_h2d, work_ijkn, work_n) async(side) + !$acc loop collapse(3) gang + do l = 1, n_kpart + ! Loop over B-neighbours of atom k + do j = 1, max_j + ! Loop over primary-set A-neighbours of k + do i = 1, max_i + !$acc loop collapse(3) vector + ! Loop over atoms k in current A-halo partn + do k = 1, max_k + ! multiplication of ndim x ndim blocks + do n3 = 1, max_nd3 + do n1 = 1, max_nd1 + if (k > arr_num_k(l)) cycle + if (j > arr_num_j(k,l)) cycle + if (i > arr_num_i(k,l)) cycle + j_in_halo = arr_j_in_halo(j,k,l) + if (j_in_halo == 0) cycle + icad = arr_icad(i,k,l) + ncbeg = chalo%i_h2d(icad+j_in_halo) + if (ncbeg == 0) cycle + nd1 = arr_nd1(i,k,l) + nd2 = arr_nd2(j,k,l) + nd3 = arr_nd3(k,l) + if (n1 > nd1) cycle + if (n3 > nd3) cycle + naaddr = arr_nabeg(i,k,l) + nd3 * (n1 - 1) + (n3 - 1) + nbaddr = arr_nbbeg(j,k,l) + (n3 - 1) + ncaddr = ncbeg + (n1 - 1) + tmp = 0.d0 + !$acc loop seq + do n2 = 1, nd2 + tmp = tmp + c(ncaddr+nd1*(n2-1)) * b(nbaddr+nd3*(n2-1)) + end do + !$acc atomic update + a(naaddr) = a(naaddr) + tmp + !$acc end atomic + end do + end do + end do + end do + end do + end do + !$acc end parallel + + call nvtxEndRange + return + end subroutine m_kern_min + !!***** + + ! + subroutine m_kern_prep(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & + ibpart, ibseq, bndim2, ahalo, chalo, at, & + mx_absb, mx_part, mx_iprim, side, & + max_i, max_j, max_k, max_nd1, max_nd2, max_nd3) + ! calculate array/matrix indices used in m_kern_max() and m_kern_min() + use datatypes + use matrix_module + use GenComms, only: cq_abort + + implicit none + + ! Passed variables + integer :: kpart_s, n_kpart + integer :: mx_absb, mx_part, mx_iprim + integer :: side + integer(integ) :: ib_nd_acc(mx_part) + integer(integ) :: ibaddr(mx_part) + integer(integ) :: nbnab(mx_part) + integer(integ) :: ibpart(mx_part*mx_absb) + integer(integ) :: ibseq(mx_part*mx_absb) + integer(integ) :: bndim2(mx_part*mx_absb) + type(matrix_halo) :: ahalo, chalo + type(matrix_trans) :: at + integer :: max_i, max_j, max_k + integer :: max_nd1, max_nd2, max_nd3 + ! Local variables + integer :: kpart, k_off, k_in_halo, k_in_part + integer :: nabeg, i_in_prim, icad, nbbeg, nbkbeg, jpart, jseq, j_in_halo + integer :: nd1, nd2, nd3 + integer :: l, i, j, k, num_i, num_j, num_k + integer, pointer :: work_IJKN(:,:,:,:) + integer, pointer :: work_N(:) + + max_i = 0 + max_j = 0 + max_k = 0 + do l = 1, n_kpart + kpart = kpart_s + l - 1 + + num_k = ahalo%nh_part(kpart) + max_k = max(max_k, num_k) + do k = 1, num_k + k_in_halo = ahalo%j_beg(kpart) + k - 1 + k_in_part = ahalo%j_seq(k_in_halo) + + num_i = at%n_hnab(k_in_halo) + max_i = max(max_i, num_i) + + num_j = nbnab(k_in_part) + max_j = max(max_j, num_j) + enddo + enddo + + !$acc wait(side) + if (side == 0) then + if (allocated(work_IJKN_0)) then + deallocate( work_IJKN_0, work_N_0 ) + endif + allocate( work_IJKN_0(1+max_i+max_j, 3, max_k, n_kpart) ) + allocate( work_N_0(n_kpart) ) + work_IJKN => work_IJKN_0 + work_N => work_N_0 + else if (side == 1) then + if (allocated(work_IJKN_1)) then + deallocate( work_IJKN_1, work_N_1 ) + endif + allocate( work_IJKN_1(1+max_i+max_j, 3, max_k, n_kpart) ) + allocate( work_N_1(n_kpart) ) + work_IJKN => work_IJKN_1 + work_N => work_N_1 + else if (side == 2) then + if (allocated(work_IJKN_2)) then + deallocate( work_IJKN_2, work_N_2 ) + endif + allocate( work_IJKN_2(1+max_i+max_j, 3, max_k, n_kpart) ) + allocate( work_N_2(n_kpart) ) + work_IJKN => work_IJKN_2 + work_N => work_N_2 + else + call cq_abort('side must be 0, 1 or 2.') + endif + work_IJKN(:,:,:,:) = 0 + work_N(:) = 0 + + max_nd1 = 0 + max_nd2 = 0 + max_nd3 = 0 + do l = 1, n_kpart + kpart = kpart_s + l - 1 + k_off = ahalo%lab_hcover(kpart) + + num_k = ahalo%nh_part(kpart) + arr_num_k(l) = num_k + !max_k = max(max_k, num_k) + do k = 1, num_k + k_in_halo = ahalo%j_beg(kpart) + k - 1 + k_in_part = ahalo%j_seq(k_in_halo) + + nd3 = ahalo%ndimj(k_in_halo) + arr_nd3(k,l) = nd3 + max_nd3 = max(max_nd3, nd3) + nabeg = at%i_nd_beg(k_in_halo) + + num_i = at%n_hnab(k_in_halo) + arr_num_i(k,l) = num_i + !max_i = max(max_i, num_i) + do i = 1, num_i + arr_nabeg(i,k,l) = nabeg + i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) + icad = (i_in_prim-1) * chalo%ni_in_halo + arr_icad(i,k,l) = icad + nd1 = ahalo%ndimi(i_in_prim) + arr_nd1(i,k,l) = nd1 + max_nd1 = max(max_nd1, nd1) + nabeg = nabeg + nd3 * nd1 + enddo + + nbkbeg = ibaddr(k_in_part) + nbbeg = ib_nd_acc(k_in_part) + + num_j = nbnab(k_in_part) + arr_num_j(k,l) = num_j + !max_j = max(max_j, num_j) + do j = 1, num_j + arr_nbbeg(j,k,l) = nbbeg + nd2 = bndim2(nbkbeg+j-1) + arr_nd2(j,k,l) = nd2 + max_nd2 = max(max_nd2, nd2) + nbbeg = nbbeg + nd3 * nd2 + jpart = ibpart(nbkbeg+j-1) + k_off + jseq = ibseq(nbkbeg+j-1) + j_in_halo = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) + arr_j_in_halo(j,k,l) = j_in_halo + enddo + enddo + enddo + + return + end subroutine m_kern_prep + ! + +end module multiply_kernel From 7cf301d9f1b71dc4c418eacbceb609d110b30365 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Tue, 16 Jan 2024 17:16:57 +0000 Subject: [PATCH 033/249] Copy A matrix in array syntax --- src/multiply_kernel_ompGemm_m.f90 | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 6dd9a223a..21d0099a1 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -158,7 +158,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Local variables integer :: jbnab2ch(mx_absb) ! Automatic array integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: i, nabeg, naend, i_in_prim, icad, j_in_halo, ncbeg integer :: n1, n2, n3, nb_nd_kbeg integer :: nd1, nd2, nd3 integer :: naaddr, nbaddr, ncaddr @@ -208,12 +208,10 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) nd1 = ahalo%ndimi(i_in_prim) nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) - do n1 = 1, nd1 - naaddr = nabeg + nd3 * (n1 - 1) - do n3 = 1, nd3 - tempa(n1,n3) = a(naaddr+n3-1) - end do - end do + naend = nabeg + (nd1 * nd3 - 1) + + tempa(1:nd1, 1:nd3) = reshape(a(nabeg:naend), [nd1, nd3], order = [2,1]) + icad = (i_in_prim - 1) * chalo%ni_in_halo sofar = 0 ! Loop over B-neighbours of atom k From c94cf89eb684f923f5cc1f7acf8690178fc9b3da Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Tue, 16 Jan 2024 18:06:02 +0000 Subject: [PATCH 034/249] Do b copy using array syntax outside parallel loop --- src/multiply_kernel_ompGemm_m.f90 | 53 +++++++++++-------------------- 1 file changed, 19 insertions(+), 34 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 21d0099a1..93e69c3b4 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -164,6 +164,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: naaddr, nbaddr, ncaddr real(double), allocatable, dimension(:,:) :: tempb, tempa, tempc integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen + integer :: nbbeg, nbend, tbbeg, tbend external :: dgemm ! OpenMP required indexing variables integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) @@ -195,54 +196,38 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & do j = 2, nbnab(k_in_part) nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) end do + + tbbeg = 0 + tbend = 0 ! transcription of j from partition to C-halo labelling do j = 1, nbnab(k_in_part) jpart = ibpart(nbkbeg+j-1) + k_off jseq = ibseq(nbkbeg+j-1) jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) + + nd2 = bndim2(nbkbeg+j-1) + nbbeg = nb_nd_kbeg + nd2_1st(j) + + nbend = nbbeg + (nd3 * nd2 - 1) + tbbeg = tbend + 1 + tbend = tbend + nd2 + ! Loop over B-neighbours of atom k + tempb(1:nd3, tbbeg:tbend) = reshape(b(nbbeg:nbend), [nd3, nd2]) end do !$omp do schedule(runtime) ! Loop over primary-set A-neighbours of k do i = 1, at%n_hnab(k_in_halo) - ! nabeg = at%i_beg(k_in_halo) + i - 1 i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) + icad = (i_in_prim - 1) * chalo%ni_in_halo nd1 = ahalo%ndimi(i_in_prim) nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) naend = nabeg + (nd1 * nd3 - 1) tempa(1:nd1, 1:nd3) = reshape(a(nabeg:naend), [nd1, nd3], order = [2,1]) - - icad = (i_in_prim - 1) * chalo%ni_in_halo - sofar = 0 - ! Loop over B-neighbours of atom k - do j = 1, nbnab(k_in_part) - nd2 = bndim2(nbkbeg+j-1) - nbbeg = nb_nd_kbeg + nd2_1st(j) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks - ! if (present(debug)) & - ! write (21+debug,*) 'Details2: ', j, nd2, & - ! (nabeg-1)/(nd1*nd3), & - ! (ncbeg-1)/(nd1*nd2), & - ! (nbbeg-1)/(nd2*nd3) -!DIR$ NOPATTERN - do n2 = 1, nd2 - nbaddr = nbbeg + nd3 * (n2 - 1) - do n3 = 1, nd3 - tempb(n3,sofar+n2) = b(nbaddr+n3-1) - end do - end do - sofar = sofar + nd2 - end if - end if ! End of if (j_in_halo /= 0) - end do ! End of j = 1, nbnab - if (sofar > 0) then - ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc - call dgemm('n', 'n', nd1, sofar, nd3, one, tempa, & - maxnd1, tempb, maxnd3, zero, tempc, maxnd1) - end if + + call dgemm('n', 'n', nd1, tbend, nd3, one, tempa, & + maxnd1, tempb, maxnd3, zero, tempc, maxnd1) + sofar = 0 ! Loop over B-neighbours of atom k do j = 1, nbnab(k_in_part) @@ -257,9 +242,9 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & c(ncaddr+n1-1) = c(ncaddr+n1-1) + tempc(n1,sofar+n2) end do end do - sofar = sofar + nd2 end if end if + sofar = sofar + nd2 end do ! end of j = 1, nbnab(k_in_part) end do ! end of i = 1, at%n_hnab !$omp end do From 2e656166c0168b2ba75b6cfdee6d345e8901a530 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Tue, 16 Jan 2024 18:06:39 +0000 Subject: [PATCH 035/249] Remove commented out code --- src/multiply_kernel_ompGemm_m.f90 | 1 - 1 file changed, 1 deletion(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 93e69c3b4..aa76a35d9 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -185,7 +185,6 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & nbkbeg = ibaddr(k_in_part) nb_nd_kbeg = ib_nd_acc(k_in_part) nd3 = ahalo%ndimj(k_in_halo) - ! if (PRESENT(debug)) write (21+debug,*) 'Details1: ', k, nb_nd_kbeg ! for OpenMP sub-array indexing nd1_1st(1) = 0 do i = 2, at%n_hnab(k_in_halo) From 8680442bb218b4281401b4048fbd8bacf9e31f7f Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Fri, 19 Jan 2024 12:02:13 +0000 Subject: [PATCH 036/249] Version of acc kernel that compiles but doesn't work. TODO: Remove before merging --- src/multiply_kernel_acc.f90 | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/multiply_kernel_acc.f90 b/src/multiply_kernel_acc.f90 index ed1bfcae4..62c17cb81 100644 --- a/src/multiply_kernel_acc.f90 +++ b/src/multiply_kernel_acc.f90 @@ -48,8 +48,9 @@ ! DEALINGS IN THE SOFTWARE. ! ------------------------------------------------------------------------------ module multiply_kernel - use nvtx + !use nvtx + character(len=*), parameter :: kernel_id = "acc" integer, allocatable, target :: work_IJKN_0(:,:,:,:), work_IJKN_1(:,:,:,:), work_IJKN_2(:,:,:,:) integer, allocatable, target :: work_N_0(:), work_N_1(:), work_N_2(:) @@ -212,7 +213,7 @@ subroutine m_kern_max(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & integer, pointer :: work_IJKN(:,:,:,:) integer, pointer :: work_N(:) - call nvtxStartRange('m_kern_max', __LINE__) + !call nvtxStartRange('m_kern_max', __LINE__) call m_kern_prep(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & ibpart, ibseq, bndim2, ahalo, chalo, at, & @@ -277,7 +278,7 @@ subroutine m_kern_max(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & end do !$acc end parallel - call nvtxEndRange + !call nvtxEndRange return end subroutine m_kern_max !!***** @@ -427,7 +428,7 @@ subroutine m_kern_min(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & integer, pointer :: work_IJKN(:,:,:,:) integer, pointer :: work_N(:) - call nvtxStartRange('m_kern_min', __LINE__) + !call nvtxStartRange('m_kern_min', __LINE__) call m_kern_prep(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & ibpart, ibseq, bndim2, ahalo, chalo, at, & @@ -492,7 +493,7 @@ subroutine m_kern_min(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & end do !$acc end parallel - call nvtxEndRange + !call nvtxEndRange return end subroutine m_kern_min !!***** @@ -553,9 +554,8 @@ subroutine m_kern_prep(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & !$acc wait(side) if (side == 0) then - if (allocated(work_IJKN_0)) then - deallocate( work_IJKN_0, work_N_0 ) - endif + if (allocated(work_IJKN_0)) deallocate( work_IJKN_0 ) + if (allocated(work_N_0)) deallocate( work_N_0 ) allocate( work_IJKN_0(1+max_i+max_j, 3, max_k, n_kpart) ) allocate( work_N_0(n_kpart) ) work_IJKN => work_IJKN_0 From 9930b9461a9c9262c889e8e0269bba2fcf2efc36 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Fri, 19 Jan 2024 12:02:44 +0000 Subject: [PATCH 037/249] Use allocatables instead of pointers --- src/matrix_module.f90 | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/src/matrix_module.f90 b/src/matrix_module.f90 index 7e9def8ea..79a3002e4 100644 --- a/src/matrix_module.f90 +++ b/src/matrix_module.f90 @@ -121,16 +121,16 @@ module matrix_module type matrix_halo integer :: np_in_halo ! Partns in halo integer :: ni_in_halo ! Atoms in halo - integer,pointer :: nh_part(:) ! No of halo atoms in halo part - integer,pointer :: j_beg(:) ! accumulator of nh_part - integer,pointer :: lab_hcell(:) ! sim cell part (CC) = halo part - integer,pointer :: lab_hcover(:) ! CS part (CC) = halo part - integer,pointer :: j_seq(:) ! Part seq of halo atom - integer,pointer :: i_h2d(:) ! halo->neigh trans for halo atom - integer,pointer :: i_halo(:) ! halo seq of atom in CS - integer,pointer :: i_hbeg(:) ! Where CS part starts in i_halo - integer,pointer :: ndimi(:) - integer,pointer :: ndimj(:) + integer,allocatable :: nh_part(:) ! No of halo atoms in halo part + integer,allocatable :: j_beg(:) ! accumulator of nh_part + integer,allocatable :: lab_hcell(:) ! sim cell part (CC) = halo part + integer,allocatable :: lab_hcover(:) ! CS part (CC) = halo part + integer,allocatable :: j_seq(:) ! Part seq of halo atom + integer,allocatable :: i_h2d(:) ! halo->neigh trans for halo atom + integer,allocatable :: i_halo(:) ! halo seq of atom in CS + integer,allocatable :: i_hbeg(:) ! Where CS part starts in i_halo + integer,allocatable :: ndimi(:) + integer,allocatable :: ndimj(:) ! This type's values for maxima integer :: mx_part,mx_halo end type matrix_halo From 06ed04c3fe74d5001a7325b2329d589527a645b4 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 25 Jan 2024 14:59:12 +0000 Subject: [PATCH 038/249] Shorten loop to copy C --- src/multiply_kernel_ompGemm_m.f90 | 50 ++++++++++++++++++++----------- 1 file changed, 33 insertions(+), 17 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index aa76a35d9..daf8b0f57 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -158,7 +158,8 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Local variables integer :: jbnab2ch(mx_absb) ! Automatic array integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq - integer :: i, nabeg, naend, i_in_prim, icad, j_in_halo, ncbeg + integer :: i, nabeg, naend, i_in_prim, icad, j_in_halo, ncbeg, ncend + integer :: tcbeg, tcend integer :: n1, n2, n3, nb_nd_kbeg integer :: nd1, nd2, nd3 integer :: naaddr, nbaddr, ncaddr @@ -227,24 +228,40 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call dgemm('n', 'n', nd1, tbend, nd3, one, tempa, & maxnd1, tempb, maxnd3, zero, tempc, maxnd1) - sofar = 0 + tcbeg = 0 + tcend = 0 ! Loop over B-neighbours of atom k - do j = 1, nbnab(k_in_part) + ! TODO: Create a mask for the rows/cols of C that we want and do array copy + copy_c: do j = 1, nbnab(k_in_part) nd2 = bndim2(nbkbeg+j-1) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks - do n2 = 1, nd2 - ncaddr = ncbeg + nd1 * (n2 - 1) - do n1 = 1, nd1 - c(ncaddr+n1-1) = c(ncaddr+n1-1) + tempc(n1,sofar+n2) - end do - end do - end if + ncbeg = chalo%i_h2d(icad+jbnab2ch(j)) + ncend = ncbeg + (nd1 * nd2 - 1) + tcbeg = tcend + 1 + tcend = tcend + nd2 + if (jbnab2ch(j) /= 0 .and. ncbeg /= 0) then + c(ncbeg:ncend) = c(ncbeg:ncend) + pack(tempc(1:nd1, tcbeg:tcend), .true.) end if - sofar = sofar + nd2 - end do ! end of j = 1, nbnab(k_in_part) + end do copy_c + + ! sofar = 0 + ! ! Loop over B-neighbours of atom k + ! do j = 1, nbnab(k_in_part) + ! nd2 = bndim2(nbkbeg+j-1) + ! j_in_halo = jbnab2ch(j) + ! if (j_in_halo /= 0) then + ! ncbeg = chalo%i_h2d(icad+j_in_halo) + ! if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks + ! do n2 = 1, nd2 + ! ncaddr = ncbeg + nd1 * (n2 - 1) + ! do n1 = 1, nd1 + ! c(ncaddr+n1-1) = c(ncaddr+n1-1) + tempc(n1,sofar+n2) + ! end do + ! end do + ! end if + ! end if + ! sofar = sofar + nd2 + ! end do ! end of j = 1, nbnab(k_in_part) + end do ! end of i = 1, at%n_hnab !$omp end do end do ! end of k = 1, nahpart @@ -470,4 +487,3 @@ end subroutine m_kern_min !!***** end module multiply_kernel - From 41d45a6369d79bc5343940c514359141efb7849a Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 25 Jan 2024 18:01:45 +0000 Subject: [PATCH 039/249] Remove unnecessary initializations --- src/multiply_kernel_ompGemm_m.f90 | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index daf8b0f57..4e10571e7 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -176,9 +176,11 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & maxnd3 = maxval(ahalo%ndimj) maxlen = maxval(nbnab) * maxnd2 allocate(tempa(maxnd1,maxnd3), tempc(maxnd1,maxlen), tempb(maxnd3,maxlen)) - tempa = zero - tempb = zero - tempc = zero + ! We don't need to initialize these because: + ! All elements of tempA and tempB are overwitten + ! When the beta argument to dgemm is zero, C does not need to be set. See + ! https://netlib.org/lapack/explore-html/d7/d2b/dgemm_8f_source.html + ! Loop over atoms k in current A-halo partn do k = 1, ahalo%nh_part(kpart) k_in_halo = ahalo%j_beg(kpart) + k - 1 From dfb30e6a27774fee429b02c24c704aca278862d7 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 25 Jan 2024 18:06:02 +0000 Subject: [PATCH 040/249] Avoid loop carrier dependencies by precomputing indices --- src/multiply_kernel_ompGemm_m.f90 | 50 ++++++++++++++++--------------- 1 file changed, 26 insertions(+), 24 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 4e10571e7..d5d5f9969 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -168,7 +168,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: nbbeg, nbend, tbbeg, tbend external :: dgemm ! OpenMP required indexing variables - integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) + integer :: nd1_vector(at%mx_halo), nd2_vector(mx_absb), nd2_array(mx_absb) ! Allocate tempa, tempb, tempc to largest possible size outside the loop maxnd1 = maxval(ahalo%ndimi) @@ -188,41 +188,43 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & nbkbeg = ibaddr(k_in_part) nb_nd_kbeg = ib_nd_acc(k_in_part) nd3 = ahalo%ndimj(k_in_halo) - ! for OpenMP sub-array indexing - nd1_1st(1) = 0 + + ! Precompute indices that depend on i and j to avoid loop carrier + ! dependency in the following loops + nd1_vector(1) = 0 do i = 2, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) - nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) + i_in_prim = at%i_prim(at%i_beg(k_in_halo) + i - 2) + nd1_vector(i) = nd1_vector(i-1) + nd3 * ahalo%ndimi(i_in_prim) end do - nd2_1st(1) = 0 + nd2_vector(1) = nb_nd_kbeg + nd2_array(1) = 1 do j = 2, nbnab(k_in_part) - nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) + nd2 = bndim2(nbkbeg + j - 2) + nd2_vector(j) = nd2_vector(j - 1) + nd3 * nd2 + nd2_array(j) = nd2_array(j - 1) + nd2 end do - tbbeg = 0 - tbend = 0 ! transcription of j from partition to C-halo labelling - do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq(nbkbeg+j-1) - jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) + copy_b: do j = 1, nbnab(k_in_part) + jpart = ibpart(nbkbeg + j - 1) + k_off + jseq = ibseq(nbkbeg + j - 1) + jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart) + jseq - 1) nd2 = bndim2(nbkbeg+j-1) - nbbeg = nb_nd_kbeg + nd2_1st(j) - - nbend = nbbeg + (nd3 * nd2 - 1) - tbbeg = tbend + 1 - tbend = tbend + nd2 - ! Loop over B-neighbours of atom k + nbbeg = nd2_vector(j) + nbend = nbbeg + nd3 * nd2 - 1 + tbbeg = nd2_array(j) + tbend = tbbeg + nd2 - 1 + ! Copy B-neighbours of atom k to temporary array tempb(1:nd3, tbbeg:tbend) = reshape(b(nbbeg:nbend), [nd3, nd2]) - end do -!$omp do schedule(runtime) + end do copy_b + ! Loop over primary-set A-neighbours of k do i = 1, at%n_hnab(k_in_halo) i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) icad = (i_in_prim - 1) * chalo%ni_in_halo nd1 = ahalo%ndimi(i_in_prim) - nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) + nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) naend = nabeg + (nd1 * nd3 - 1) tempa(1:nd1, 1:nd3) = reshape(a(nabeg:naend), [nd1, nd3], order = [2,1]) @@ -230,8 +232,6 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call dgemm('n', 'n', nd1, tbend, nd3, one, tempa, & maxnd1, tempb, maxnd3, zero, tempc, maxnd1) - tcbeg = 0 - tcend = 0 ! Loop over B-neighbours of atom k ! TODO: Create a mask for the rows/cols of C that we want and do array copy copy_c: do j = 1, nbnab(k_in_part) @@ -243,6 +243,8 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & if (jbnab2ch(j) /= 0 .and. ncbeg /= 0) then c(ncbeg:ncend) = c(ncbeg:ncend) + pack(tempc(1:nd1, tcbeg:tcend), .true.) end if + tcbeg = nd2_array(j) + tcend = tcbeg + nd2 - 1 end do copy_c ! sofar = 0 From 90e9121ba5249061a1ce26e0a982ec815fe7783a Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 25 Jan 2024 18:06:28 +0000 Subject: [PATCH 041/249] Copy back to C with a logical mask Previous implementations left in comments for testing --- src/multiply_kernel_ompGemm_m.f90 | 25 ++++++++++++++++++------- 1 file changed, 18 insertions(+), 7 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index d5d5f9969..7d665061c 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -166,6 +166,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & real(double), allocatable, dimension(:,:) :: tempb, tempa, tempc integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen integer :: nbbeg, nbend, tbbeg, tbend + logical :: mask external :: dgemm ! OpenMP required indexing variables integer :: nd1_vector(at%mx_halo), nd2_vector(mx_absb), nd2_array(mx_absb) @@ -183,6 +184,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Loop over atoms k in current A-halo partn do k = 1, ahalo%nh_part(kpart) + ! These indices only depend on k and kpart k_in_halo = ahalo%j_beg(kpart) + k - 1 k_in_part = ahalo%j_seq(k_in_halo) nbkbeg = ibaddr(k_in_part) @@ -220,6 +222,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do copy_b ! Loop over primary-set A-neighbours of k + !$omp do schedule(runtime) do i = 1, at%n_hnab(k_in_halo) i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) icad = (i_in_prim - 1) * chalo%ni_in_halo @@ -233,20 +236,28 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & maxnd1, tempb, maxnd3, zero, tempc, maxnd1) ! Loop over B-neighbours of atom k - ! TODO: Create a mask for the rows/cols of C that we want and do array copy + ! Copy result back from temporary array and add to C copy_c: do j = 1, nbnab(k_in_part) nd2 = bndim2(nbkbeg+j-1) ncbeg = chalo%i_h2d(icad+jbnab2ch(j)) ncend = ncbeg + (nd1 * nd2 - 1) - tcbeg = tcend + 1 - tcend = tcend + nd2 - if (jbnab2ch(j) /= 0 .and. ncbeg /= 0) then - c(ncbeg:ncend) = c(ncbeg:ncend) + pack(tempc(1:nd1, tcbeg:tcend), .true.) - end if + mask = (jbnab2ch(j) /= 0 .and. ncbeg /= 0) tcbeg = nd2_array(j) tcend = tcbeg + nd2 - 1 + c(ncbeg:ncend) = c(ncbeg:ncend) + pack(tempc(1:nd1, tcbeg:tcend), mask) end do copy_c + ! copy_c: do j = 1, nbnab(k_in_part) + ! nd2 = bndim2(nbkbeg+j-1) + ! ncbeg = chalo%i_h2d(icad+jbnab2ch(j)) + ! ncend = ncbeg + (nd1 * nd2 - 1) + ! if (jbnab2ch(j) /= 0 .and. ncbeg /= 0) then + ! tcbeg = nd2_array(j) + ! tcend = tcbeg + nd2 - 1 + ! c(ncbeg:ncend) = c(ncbeg:ncend) + pack(tempc(1:nd1, tcbeg:tcend), mask) + ! end if + ! end do copy_c + ! sofar = 0 ! ! Loop over B-neighbours of atom k ! do j = 1, nbnab(k_in_part) @@ -267,7 +278,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end do ! end of j = 1, nbnab(k_in_part) end do ! end of i = 1, at%n_hnab -!$omp end do + !$omp end do end do ! end of k = 1, nahpart deallocate(tempa, tempb, tempc) return From 3581843980ee2685960bc81b9d983cf85a433767 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 29 Jan 2024 16:35:32 +0000 Subject: [PATCH 042/249] Compiling with -xAVX --- src/system/system.kathleen.ucl.ac.uk.make | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/system/system.kathleen.ucl.ac.uk.make b/src/system/system.kathleen.ucl.ac.uk.make index ae8a383a0..2bd5ab96a 100644 --- a/src/system/system.kathleen.ucl.ac.uk.make +++ b/src/system/system.kathleen.ucl.ac.uk.make @@ -13,7 +13,7 @@ OMPFLAGS= -fopenmp # Compilation flags # NB for gcc10 you need to add -fallow-argument-mismatch -COMPFLAGS= -O3 -g $(OMPFLAGS) $(XC_COMPFLAGS) -I"${MKLROOT}/include" +COMPFLAGS= -xAVX -O3 -g $(OMPFLAGS) $(XC_COMPFLAGS) -I"${MKLROOT}/include" COMPFLAGS_F77= $(COMPFLAGS) # Set BLAS and LAPACK libraries From 5899b49b52d81081e2beeb39e08a99648123af34 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 29 Jan 2024 17:05:26 +0000 Subject: [PATCH 043/249] use libxc library --- src/system/system.kathleen.ucl.ac.uk.make | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/system/system.kathleen.ucl.ac.uk.make b/src/system/system.kathleen.ucl.ac.uk.make index 2bd5ab96a..2546b8552 100644 --- a/src/system/system.kathleen.ucl.ac.uk.make +++ b/src/system/system.kathleen.ucl.ac.uk.make @@ -26,16 +26,16 @@ COMPFLAGS_F77= $(COMPFLAGS) # LibXC: choose between LibXC compatibility below or Conquest XC library # Conquest XC library -XC_LIBRARY = CQ -XC_LIB = -XC_COMPFLAGS = +#XC_LIBRARY = CQ +#XC_LIB = +#XC_COMPFLAGS = # LibXC compatibility # Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) # XC_LIBRARY = LibXC_v4 -#XC_LIBRARY = LibXC_v5 -#XC_LIB = -lxcf90 -lxc -#XC_COMPFLAGS = -I/usr/local/include +XC_LIBRARY = LibXC_v5 +XC_LIB = -lxcf90 -lxc +XC_COMPFLAGS = -I/usr/local/include # Set FFT library FFT_LIB=-lmkl_rt From 1f29e9025aa9c70def9af400f946bbaa91d1303e Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Tue, 30 Jan 2024 12:17:37 +0000 Subject: [PATCH 044/249] Use pointer to A instead of data copy --- src/multiply_kernel_ompGemm_m.f90 | 19 ++++++++++--------- 1 file changed, 10 insertions(+), 9 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 7d665061c..fe575220d 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -144,7 +144,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & type(matrix_trans) :: at integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc integer :: kpart, k_off - real(double) :: a(lena) + real(double), target :: a(lena) real(double) :: b(lenb) real(double) :: c(lenc) integer, optional :: debug @@ -163,7 +163,8 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: n1, n2, n3, nb_nd_kbeg integer :: nd1, nd2, nd3 integer :: naaddr, nbaddr, ncaddr - real(double), allocatable, dimension(:,:) :: tempb, tempa, tempc + real(double), allocatable, dimension(:,:) :: tempb, tempc + real(double), pointer, dimension(:,:) :: pointa integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen integer :: nbbeg, nbend, tbbeg, tbend logical :: mask @@ -171,14 +172,14 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! OpenMP required indexing variables integer :: nd1_vector(at%mx_halo), nd2_vector(mx_absb), nd2_array(mx_absb) - ! Allocate tempa, tempb, tempc to largest possible size outside the loop + ! Allocate tempb, tempc to largest possible size outside the loop maxnd1 = maxval(ahalo%ndimi) maxnd2 = maxval(bndim2) maxnd3 = maxval(ahalo%ndimj) maxlen = maxval(nbnab) * maxnd2 - allocate(tempa(maxnd1,maxnd3), tempc(maxnd1,maxlen), tempb(maxnd3,maxlen)) + allocate(tempc(maxnd1,maxlen), tempb(maxnd3,maxlen)) ! We don't need to initialize these because: - ! All elements of tempA and tempB are overwitten + ! All elements of tempB are overwitten ! When the beta argument to dgemm is zero, C does not need to be set. See ! https://netlib.org/lapack/explore-html/d7/d2b/dgemm_8f_source.html @@ -230,10 +231,10 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) naend = nabeg + (nd1 * nd3 - 1) - tempa(1:nd1, 1:nd3) = reshape(a(nabeg:naend), [nd1, nd3], order = [2,1]) + pointa(1:nd3, 1:nd1) => a(nabeg:naend) - call dgemm('n', 'n', nd1, tbend, nd3, one, tempa, & - maxnd1, tempb, maxnd3, zero, tempc, maxnd1) + call dgemm('t', 'n', nd1, tbend, nd3, one, pointa, & + nd3, tempb, maxnd3, zero, tempc, maxnd1) ! Loop over B-neighbours of atom k ! Copy result back from temporary array and add to C @@ -280,7 +281,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do ! end of i = 1, at%n_hnab !$omp end do end do ! end of k = 1, nahpart - deallocate(tempa, tempb, tempc) + deallocate(tempb, tempc) return end subroutine m_kern_max !!***** From d50b006ab7b19a54e5b5be9b70addea7bc33096c Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Tue, 30 Jan 2024 13:34:33 +0000 Subject: [PATCH 045/249] Use a pointer to B instead of data copy --- src/multiply_kernel_ompGemm_m.f90 | 20 +++++++++----------- 1 file changed, 9 insertions(+), 11 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index fe575220d..df24576a9 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -145,7 +145,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc integer :: kpart, k_off real(double), target :: a(lena) - real(double) :: b(lenb) + real(double), target :: b(lenb) real(double) :: c(lenc) integer, optional :: debug ! Remote indices @@ -164,7 +164,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: nd1, nd2, nd3 integer :: naaddr, nbaddr, ncaddr real(double), allocatable, dimension(:,:) :: tempb, tempc - real(double), pointer, dimension(:,:) :: pointa + real(double), pointer, dimension(:,:) :: pointa, pointb integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen integer :: nbbeg, nbend, tbbeg, tbend logical :: mask @@ -177,7 +177,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & maxnd2 = maxval(bndim2) maxnd3 = maxval(ahalo%ndimj) maxlen = maxval(nbnab) * maxnd2 - allocate(tempc(maxnd1,maxlen), tempb(maxnd3,maxlen)) + allocate(tempc(maxnd1,maxlen)) ! We don't need to initialize these because: ! All elements of tempB are overwitten ! When the beta argument to dgemm is zero, C does not need to be set. See @@ -214,14 +214,12 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart) + jseq - 1) nd2 = bndim2(nbkbeg+j-1) - nbbeg = nd2_vector(j) - nbend = nbbeg + nd3 * nd2 - 1 - tbbeg = nd2_array(j) - tbend = tbbeg + nd2 - 1 - ! Copy B-neighbours of atom k to temporary array - tempb(1:nd3, tbbeg:tbend) = reshape(b(nbbeg:nbend), [nd3, nd2]) + nbend = nd2_vector(j) + nd3 * nd2 - 1 + tbend = nd2_array(j) + nd2 - 1 end do copy_b + pointb(1:nd3, 1:tbend) => b(nb_nd_kbeg:nbend) + ! Loop over primary-set A-neighbours of k !$omp do schedule(runtime) do i = 1, at%n_hnab(k_in_halo) @@ -234,7 +232,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & pointa(1:nd3, 1:nd1) => a(nabeg:naend) call dgemm('t', 'n', nd1, tbend, nd3, one, pointa, & - nd3, tempb, maxnd3, zero, tempc, maxnd1) + nd3, pointb, nd3, zero, tempc, maxnd1) ! Loop over B-neighbours of atom k ! Copy result back from temporary array and add to C @@ -281,7 +279,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do ! end of i = 1, at%n_hnab !$omp end do end do ! end of k = 1, nahpart - deallocate(tempb, tempc) + deallocate(tempc) return end subroutine m_kern_max !!***** From 704d3c51109f765e29f06fb3cd596730767e2f5f Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Tue, 30 Jan 2024 14:00:58 +0000 Subject: [PATCH 046/249] Clean up and reorder things --- src/multiply_kernel_ompGemm_m.f90 | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index df24576a9..1385804f0 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -195,12 +195,12 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Precompute indices that depend on i and j to avoid loop carrier ! dependency in the following loops nd1_vector(1) = 0 + nd2_vector(1) = nb_nd_kbeg + nd2_array(1) = 1 do i = 2, at%n_hnab(k_in_halo) i_in_prim = at%i_prim(at%i_beg(k_in_halo) + i - 2) nd1_vector(i) = nd1_vector(i-1) + nd3 * ahalo%ndimi(i_in_prim) end do - nd2_vector(1) = nb_nd_kbeg - nd2_array(1) = 1 do j = 2, nbnab(k_in_part) nd2 = bndim2(nbkbeg + j - 2) nd2_vector(j) = nd2_vector(j - 1) + nd3 * nd2 @@ -212,18 +212,18 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & jpart = ibpart(nbkbeg + j - 1) + k_off jseq = ibseq(nbkbeg + j - 1) jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart) + jseq - 1) - - nd2 = bndim2(nbkbeg+j-1) - nbend = nd2_vector(j) + nd3 * nd2 - 1 - tbend = nd2_array(j) + nd2 - 1 end do copy_b + nd2 = bndim2(nbkbeg + nbnab(k_in_part) - 1) + nbend = nd2_vector(nbnab(k_in_part)) + nd3 * nd2 - 1 + tbend = nd2_array(nbnab(k_in_part)) + nd2 - 1 + pointb(1:nd3, 1:tbend) => b(nb_nd_kbeg:nbend) ! Loop over primary-set A-neighbours of k !$omp do schedule(runtime) do i = 1, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) + i_in_prim = at%i_prim(at%i_beg(k_in_halo) + i - 1) icad = (i_in_prim - 1) * chalo%ni_in_halo nd1 = ahalo%ndimi(i_in_prim) nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) From 1f5a3a7cd022c63416b4c34387057ab1e8ff456d Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Wed, 31 Jan 2024 10:18:16 +0000 Subject: [PATCH 047/249] Less indices. Still too many indices --- src/multiply_kernel_ompGemm_m.f90 | 24 +++++++++++++----------- 1 file changed, 13 insertions(+), 11 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 1385804f0..9824e10b2 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -159,6 +159,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: jbnab2ch(mx_absb) ! Automatic array integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq integer :: i, nabeg, naend, i_in_prim, icad, j_in_halo, ncbeg, ncend + integer :: i_in_prim_prev, nd2_prev integer :: tcbeg, tcend integer :: n1, n2, n3, nb_nd_kbeg integer :: nd1, nd2, nd3 @@ -192,26 +193,21 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & nb_nd_kbeg = ib_nd_acc(k_in_part) nd3 = ahalo%ndimj(k_in_halo) - ! Precompute indices that depend on i and j to avoid loop carrier - ! dependency in the following loops nd1_vector(1) = 0 nd2_vector(1) = nb_nd_kbeg nd2_array(1) = 1 - do i = 2, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo) + i - 2) - nd1_vector(i) = nd1_vector(i-1) + nd3 * ahalo%ndimi(i_in_prim) - end do - do j = 2, nbnab(k_in_part) - nd2 = bndim2(nbkbeg + j - 2) - nd2_vector(j) = nd2_vector(j - 1) + nd3 * nd2 - nd2_array(j) = nd2_array(j - 1) + nd2 - end do ! transcription of j from partition to C-halo labelling copy_b: do j = 1, nbnab(k_in_part) jpart = ibpart(nbkbeg + j - 1) + k_off jseq = ibseq(nbkbeg + j - 1) jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart) + jseq - 1) + + if (j .gt. 1) then + nd2_prev = bndim2(nbkbeg + j - 2) + nd2_vector(j) = nd2_vector(j - 1) + nd3 * nd2_prev + nd2_array(j) = nd2_array(j - 1) + nd2_prev + end if end do copy_b nd2 = bndim2(nbkbeg + nbnab(k_in_part) - 1) @@ -224,6 +220,12 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !$omp do schedule(runtime) do i = 1, at%n_hnab(k_in_halo) i_in_prim = at%i_prim(at%i_beg(k_in_halo) + i - 1) + + if (i .gt. 1) then + i_in_prim_prev = at%i_prim(at%i_beg(k_in_halo) + i - 2) + nd1_vector(i) = nd1_vector(i-1) + nd3 * ahalo%ndimi(i_in_prim_prev) + end if + icad = (i_in_prim - 1) * chalo%ni_in_halo nd1 = ahalo%ndimi(i_in_prim) nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) From b07653d6e31231cc814b8b535261f9565ea21186 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Wed, 31 Jan 2024 15:56:55 +0000 Subject: [PATCH 048/249] Ignore more files in tests and benchmarks --- benchmarks/.gitignore | 8 ++++++++ testsuite/.gitignore | 1 + 2 files changed, 9 insertions(+) create mode 100644 benchmarks/.gitignore diff --git a/benchmarks/.gitignore b/benchmarks/.gitignore new file mode 100644 index 000000000..2d316f004 --- /dev/null +++ b/benchmarks/.gitignore @@ -0,0 +1,8 @@ +__pycache__ +Conquest_o* +Conquest_w* +*.i00* +*.bib +*.dat +*.log +fort.* \ No newline at end of file diff --git a/testsuite/.gitignore b/testsuite/.gitignore index 9e9eba2f1..2d316f004 100644 --- a/testsuite/.gitignore +++ b/testsuite/.gitignore @@ -5,3 +5,4 @@ Conquest_w* *.bib *.dat *.log +fort.* \ No newline at end of file From 453ae682f247fdf7bffe1457c6bc4b2b02d88f77 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Wed, 31 Jan 2024 16:35:13 +0000 Subject: [PATCH 049/249] Move index precomputation out of parallel loop --- src/multiply_kernel_ompGemm_m.f90 | 20 +++++++++----------- 1 file changed, 9 insertions(+), 11 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 9824e10b2..ca33aa23c 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -164,7 +164,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: n1, n2, n3, nb_nd_kbeg integer :: nd1, nd2, nd3 integer :: naaddr, nbaddr, ncaddr - real(double), allocatable, dimension(:,:) :: tempb, tempc + real(double), allocatable, dimension(:,:) :: tempc real(double), pointer, dimension(:,:) :: pointa, pointb integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen integer :: nbbeg, nbend, tbbeg, tbend @@ -173,14 +173,12 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! OpenMP required indexing variables integer :: nd1_vector(at%mx_halo), nd2_vector(mx_absb), nd2_array(mx_absb) - ! Allocate tempb, tempc to largest possible size outside the loop + ! Allocate tempc to largest possible size outside the loop maxnd1 = maxval(ahalo%ndimi) maxnd2 = maxval(bndim2) maxnd3 = maxval(ahalo%ndimj) maxlen = maxval(nbnab) * maxnd2 allocate(tempc(maxnd1,maxlen)) - ! We don't need to initialize these because: - ! All elements of tempB are overwitten ! When the beta argument to dgemm is zero, C does not need to be set. See ! https://netlib.org/lapack/explore-html/d7/d2b/dgemm_8f_source.html @@ -197,6 +195,12 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & nd2_vector(1) = nb_nd_kbeg nd2_array(1) = 1 + ! Precompute indices for parallel loop + do i = 2, at%n_hnab(k_in_halo) + i_in_prim_prev = at%i_prim(at%i_beg(k_in_halo) + i - 2) + nd1_vector(i) = nd1_vector(i-1) + nd3 * ahalo%ndimi(i_in_prim_prev) + end do + ! transcription of j from partition to C-halo labelling copy_b: do j = 1, nbnab(k_in_part) jpart = ibpart(nbkbeg + j - 1) + k_off @@ -220,12 +224,6 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !$omp do schedule(runtime) do i = 1, at%n_hnab(k_in_halo) i_in_prim = at%i_prim(at%i_beg(k_in_halo) + i - 1) - - if (i .gt. 1) then - i_in_prim_prev = at%i_prim(at%i_beg(k_in_halo) + i - 2) - nd1_vector(i) = nd1_vector(i-1) + nd3 * ahalo%ndimi(i_in_prim_prev) - end if - icad = (i_in_prim - 1) * chalo%ni_in_halo nd1 = ahalo%ndimi(i_in_prim) nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) @@ -255,7 +253,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if (jbnab2ch(j) /= 0 .and. ncbeg /= 0) then ! tcbeg = nd2_array(j) ! tcend = tcbeg + nd2 - 1 - ! c(ncbeg:ncend) = c(ncbeg:ncend) + pack(tempc(1:nd1, tcbeg:tcend), mask) + ! c(ncbeg:ncend) = c(ncbeg:ncend) + pack(tempc(1:nd1, tcbeg:tcend), .true.) ! end if ! end do copy_c From 6774d1f4348d098ba01c39aa2cc4cf99b8ebf92a Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 29 Jan 2024 17:25:08 +0000 Subject: [PATCH 050/249] combine three nsf# loops into one and reduce required allocatable memeory --- src/exx_kernel_default.f90 | 96 ++++++++++++-------------------------- src/exx_memory.f90 | 22 +++++++-- src/exx_types.f90 | 1 + 3 files changed, 51 insertions(+), 68 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index bc8061fa9..0a6ad0984 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -960,7 +960,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & unit_exx_debug ! use exx_types, only: phi_i, phi_j, phi_k, phi_l, & - Phy_k, rho_kj, Ome_kj, vhf_kj, & + Phy_k, rho_kj, Ome_kj_reduced, vhf_kj, & work_in_3d, work_out_3d, fftwrho3d use exx_types, only: exx_alloc ! @@ -1051,7 +1051,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !print*, 'k',k, 'global_num',kg%global_num,'spe',kg%spec, kg%xyz ! if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','alloc') - + call exx_phi_on_grid(inode,kg%global_num,kg%spec,extent, & xyz_zero,kg%nsup,phi_k,r_int,xyz_zero) ! @@ -1070,7 +1070,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !print*, 'jbnab2ch', jbnab2ch !print* ! - if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'Phy_k','alloc') + if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'Phy_k','alloc') ! Phy_k = zero ! @@ -1133,7 +1133,8 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! !print*, 'i_in_prim', i_in_prim, 'nd1', nd1, 'ni', ni, 'np', np ! - call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) + call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) + if(ia%nsup/=ahalo%ndimi(i_in_prim)) write(24,*) 'Error1: ',ia%nsup,ahalo%ndimi(i_in_prim) ! !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec ! @@ -1163,6 +1164,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_halodat(jb,kg,jseq,chalo%i_hbeg(jpart), & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & 'j',.true.,unit_exx_debug) + if(jb%nsup/=bndim2(nbkbeg+j-1)) write(24,*) 'Error2: ',jb%nsup,bndim2(nbkbeg+j-1) ! !!$ !!$ ****[ screening ]**** @@ -1173,36 +1175,22 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !if ( screen_ij < range_ij ) then !write(*,*) 'j',j, 'global_num',jb%global_num,'spe',jb%spec ! - if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,jb%nsup,'rho_kj','alloc') if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') ! call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) ! - call start_timer(tmr_std_exx_accumul) - rho_kj = zero - do nsf1 = 1, kg%nsup - do nsf2 = 1, jb%nsup - ! - rho_kj(:,:,:,nsf1,nsf2) = & - Phy_k(:,:,:,nsf1) * phi_j(:,:,:,nsf2) - ! - end do - end do - ! - call stop_timer(tmr_std_exx_accumul,.true.) - ! - if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') - if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,jb%nsup,'vhf_kj','alloc') + if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','alloc') ! do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup call start_timer(tmr_std_exx_poisson) - work_in_3d = zero work_out_3d = zero ! - work_in_3d = rho_kj(:,:,:,nsf1,nsf2) + call start_timer(tmr_std_exx_accumul) + work_in_3d = Phy_k(:,:,:,nsf1) * phi_j(:,:,:,nsf2) + call stop_timer(tmr_std_exx_accumul,.true.) ! if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then call exx_ewald_charge(work_in_3d,extent,dv,ewald_charge) @@ -1217,39 +1205,16 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & work_out_3d = work_out_3d + ewald_pot*ewald_charge end if ! - vhf_kj(:,:,:,nsf1,nsf2) = work_out_3d - ! call stop_timer(tmr_std_exx_poisson,.true.) - end do - end do - ! - if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,jb%nsup,'rho_kj','dealloc') - if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,jb%nsup,'Ome_kj', 'alloc') - ! - Ome_kj = zero - ! - call start_timer(tmr_std_exx_accumul) - do nsf1 = 1, kg%nsup - do nsf2 = 1, jb%nsup - Ome_kj(:,:,:,nsf1,nsf2) = & - vhf_kj(:,:,:,nsf1,nsf2) * phi_k(:,:,:,nsf1) - end do - end do - call stop_timer(tmr_std_exx_accumul,.true.) - ! - if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,jb%nsup,'vhf_kj','dealloc') - ! - if(ia%nsup/=ahalo%ndimi(i_in_prim)) write(24,*) 'Error1: ',ia%nsup,ahalo%ndimi(i_in_prim) - if(jb%nsup/=bndim2(nbkbeg+j-1)) write(24,*) 'Error2: ',jb%nsup,bndim2(nbkbeg+j-1) - ! - call start_timer(tmr_std_exx_matmult) - do nsf2 = 1, jb%nsup - ! - ncaddr = ncbeg + ia%nsup * (nsf2 - 1) - ! - do nsf1 = 1, ia%nsup + + call start_timer(tmr_std_exx_accumul) + Ome_kj_reduced(:,:,:) = work_out_3d * phi_k(:,:,:,nsf1) + call stop_timer(tmr_std_exx_accumul,.true.) + ! + call start_timer(tmr_std_exx_matmult) + ncaddr = ncbeg + ia%nsup * (nsf2 - 1) ! - do nsf3 = 1, kg%nsup + do nsf3 = 1, ia%nsup ! exx_mat_elem = zero ! @@ -1258,26 +1223,27 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & do t = 1, 2*extent+1 exx_mat_elem = exx_mat_elem & - + phi_i(t,s,r,nsf1) & - * Ome_kj(t,s,r,nsf3,nsf2) * dv + + phi_i(t,s,r,nsf3) & + * Ome_kj_reduced(t,s,r) * dv end do end do end do ! - c(ncaddr + nsf1 - 1) = c(ncaddr + nsf1 - 1) + exx_mat_elem + c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + exx_mat_elem ! - end do ! nsf3 + end do ! nsf3 = 1, ia%nsup ! + call stop_timer(tmr_std_exx_matmult,.true.) ! - end do ! nsf1 + end do ! nsf2 = 1, jb%nsup ! ! - end do ! nsf2 + end do ! nsf1 = 1, kg%nsup ! - call stop_timer(tmr_std_exx_matmult,.true.) ! - if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,jb%nsup,'Ome_kj','dealloc') + if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','dealloc') + if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') ! end if ! ( ncbeg /=0 ) end if ! ( j_in_halo /=0 ) @@ -1292,7 +1258,8 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ !!$ ****[ i end loop ]**** !!$ - if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i','dealloc') + ! + if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i','dealloc') ! end do ! End of i = 1, at%n_hnab(k_in_halo) ! @@ -1300,12 +1267,11 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ ****[ k end loop ]**** !!$ ! - if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'Phy_k','dealloc') - if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','dealloc') + if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'Phy_k','dealloc') + if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','dealloc') ! end do ! End of k = 1, ahalo%nh_part(kpart) ! - ! return end subroutine m_kern_exx_cri ! diff --git a/src/exx_memory.f90 b/src/exx_memory.f90 index f56286898..8492a2757 100644 --- a/src/exx_memory.f90 +++ b/src/exx_memory.f90 @@ -21,7 +21,7 @@ module exx_memory use datatypes use exx_types, ONLY: phi_i, phi_j, phi_k, phi_l - use exx_types, ONLY: Phy_k, Ome_kj, rho_kj, vhf_kj + use exx_types, ONLY: Phy_k, Ome_kj, Ome_kj_reduced, rho_kj, vhf_kj use exx_types, ONLY: rho_ki, vhf_lj @@ -151,13 +151,22 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) ! case('Ome_kj') ! allocate Ome_kj allocate(Ome_kj(2*extent+1,2*extent+1,2*extent+1,nsf1,nsf2), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to Ome_j/exx !',stat) + if(stat/=0) call cq_abort('Error allocating memory to Ome_kj/exx !',stat) call reg_alloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) Ome_kj = zero !write(unit,*) '\Ome_{k\gamma}_{j\beta} allocated' ! ! + case('Ome_kj_reduced') ! allocate Ome_kj_reduced for Ome_kj at a single combination of nsf1 and nsf2 + allocate(Ome_kj_reduced(2*extent+1,2*extent+1,2*extent+1), STAT=stat) + if(stat/=0) call cq_abort('Error allocating memory to Ome_kj_reduced/exx !',stat) + call reg_alloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& + type_dbl,matrix,lun) + Ome_kj_reduced = zero + !write(unit,*) '\Ome_{k\gamma}_{j\beta}_reduced allocated' + ! + ! case('vhf_kj') ! allocate vhf_kj allocate(vhf_kj(2*extent+1,2*extent+1,2*extent+1,nsf1,nsf2), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to vhf_kj/exx !',stat) @@ -361,6 +370,13 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) call reg_dealloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) !write(unit,*) '\Ome_{k\gamma}_{j\beta} deallocated' + + case('Ome_kj_reduced') + deallocate(Ome_kj_reduced,STAT=stat) + if(stat/=0) call cq_abort('Error deallocating memory to Ome_kj_reduced/exx !',stat) + call reg_dealloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& + type_dbl,matrix,lun) + !write(unit,*) '\Ome_{k\gamma}_{j\beta}_reduced deallocated' case('vhf_kj') deallocate(vhf_kj, STAT=stat) @@ -372,7 +388,7 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) ! case('Phy_k') deallocate(Phy_k, STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to Phy_k/exx !',stat) + if(stat/=0) call cq_abort('Error deallocating memory to Phy_k/exx !',stat) call reg_dealloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) !write(unit,*) '\Phy_{k\gamma} deallocated' diff --git a/src/exx_types.f90 b/src/exx_types.f90 index 85ed7834f..e7aa4361e 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -63,6 +63,7 @@ module exx_types ! Auxiliary densities and potentials real(double), dimension(:,:,:,:,:), allocatable :: rho_kj real(double), dimension(:,:,:,:,:), allocatable :: Ome_kj + real(double), dimension(:,:,:), allocatable :: Ome_kj_reduced real(double), dimension(:,:,:,:,:), allocatable :: vhf_kj real(double), dimension(:,:,:,:), allocatable :: Phy_k From e142c54fdce681d66a69e75ef0258ce4b704f19d Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 30 Jan 2024 17:10:54 +0000 Subject: [PATCH 051/249] Initial attempt to thread nsf loop --- src/exx_kernel_default.f90 | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 0a6ad0984..3321a3873 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1182,6 +1182,11 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','alloc') ! + !$omp parallel do schedule(runtime) default(none) reduction(+: c) & + !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & + !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,fftwrho3d,reckernel_3d,r_int) & + !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_reduced, & + !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup @@ -1240,6 +1245,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ! end do ! nsf1 = 1, kg%nsup + !$omp end parallel do ! ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','dealloc') From 8d859ea310910616164f6db663a542de941d4e65 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 1 Feb 2024 15:25:10 +0000 Subject: [PATCH 052/249] make exx_v_on_grid thread safe --- src/exx_kernel_default.f90 | 18 +++++++++--------- src/exx_poisson.f90 | 15 +++++++-------- 2 files changed, 16 insertions(+), 17 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 3321a3873..54a93ffdc 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -961,7 +961,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! use exx_types, only: phi_i, phi_j, phi_k, phi_l, & Phy_k, rho_kj, Ome_kj_reduced, vhf_kj, & - work_in_3d, work_out_3d, fftwrho3d + work_in_3d, work_out_3d use exx_types, only: exx_alloc ! use exx_memory, only: exx_mem_alloc @@ -1184,7 +1184,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! !$omp parallel do schedule(runtime) default(none) reduction(+: c) & !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & - !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,fftwrho3d,reckernel_3d,r_int) & + !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_reduced, & !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) do nsf1 = 1, kg%nsup @@ -1204,7 +1204,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! call exx_v_on_grid(inode,extent,work_in_3d,work_out_3d,r_int, & exx_psolver,exx_pscheme,pulay_radius,p_omega,p_ngauss,p_gauss,& - w_gauss,fftwrho3d,reckernel_3d) + w_gauss,reckernel_3d) if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then work_out_3d = work_out_3d + ewald_pot*ewald_charge @@ -1213,7 +1213,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call stop_timer(tmr_std_exx_poisson,.true.) call start_timer(tmr_std_exx_accumul) - Ome_kj_reduced(:,:,:) = work_out_3d * phi_k(:,:,:,nsf1) + Ome_kj_reduced = work_out_3d * phi_k(:,:,:,nsf1) call stop_timer(tmr_std_exx_accumul,.true.) ! call start_timer(tmr_std_exx_matmult) @@ -1332,7 +1332,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & unit_exx_debug, unit_eri_debug ! use exx_types, only: phi_i, phi_j, phi_k, phi_l, eris, & - rho_ki, vhf_lj, work_in_3d, work_out_3d, fftwrho3d,& + rho_ki, vhf_lj, work_in_3d, work_out_3d,& exx_gto, exx_gto_poisson use exx_types, only: exx_alloc ! @@ -1554,7 +1554,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! call exx_v_on_grid(inode,extent,work_in_3d,work_out_3d,r_int, & exx_psolver,exx_pscheme,pulay_radius,p_omega,p_ngauss,p_gauss,& - w_gauss,fftwrho3d,reckernel_3d) + w_gauss,reckernel_3d) ! if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then work_out_3d = work_out_3d + ewald_pot*ewald_charge @@ -1714,7 +1714,7 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & unit_exx_debug, unit_eri_debug, sum_eri_gto ! use exx_types, only: phi_i, phi_j, phi_k, phi_l, eris, & - rho_ki, vhf_lj, work_in_3d, work_out_3d, fftwrho3d,& + rho_ki, vhf_lj, work_in_3d, work_out_3d,& exx_gto, exx_gto_poisson use exx_types, only: exx_alloc ! @@ -1722,7 +1722,7 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! use exx_module, only: get_halodat, get_iprimdat ! - use exx_poisson,only: exx_v_on_grid, exx_ewald_charge + use exx_poisson,only: exx_ewald_charge ! use exx_erigto, only: eri_gto_hoh, compute_eri_hoh ! @@ -2301,7 +2301,7 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! call exx_v_on_grid(inode,exx_filter_extent,work_in,work_out,r_int, & exx_psolver,exx_pscheme,pulay_radius,p_omega,p_ngauss,p_gauss, & - w_gauss,fftwrho3d_filter,reckernel_3d_filter) + w_gauss,reckernel_3d_filter) ! end if ! diff --git a/src/exx_poisson.f90 b/src/exx_poisson.f90 index 8691300e3..fcf34e30f 100644 --- a/src/exx_poisson.f90 +++ b/src/exx_poisson.f90 @@ -170,7 +170,7 @@ end subroutine exx_scal_rho_3d ! ! subroutine exx_v_on_grid(inode,extent,rho,potential,r_int,poisson,scheme,& - alpha,omega,n_gauss,p_gauss,w_gauss,fftwrho,reckernel) + alpha,omega,n_gauss,p_gauss,w_gauss,reckernel) use numbers, ONLY: zero, one, fourpi use exx_types, ONLY: fftw3d ! FFTW @@ -197,8 +197,6 @@ subroutine exx_v_on_grid(inode,extent,rho,potential,r_int,poisson,scheme,& real(double), intent(in) :: omega integer, intent(in) :: n_gauss real(double), dimension(n_gauss) :: p_gauss, w_gauss - - type(fftw3d), intent(in) :: fftwrho ! << Output variables >> real(double), dimension(2*extent+1,2*extent+1,2*extent+1), & @@ -213,6 +211,7 @@ subroutine exx_v_on_grid(inode,extent,rho,potential,r_int,poisson,scheme,& ! ... For Poisson/ISF real space FFT >> real(kind=8) :: isf_eh, isf_exc, isf_vxc, isf_spacing + complex(double), dimension(2*extent+1,2*extent+1,2*extent+1) :: fftwrho_arrayin ! ... Dummy variables >> real(double), dimension(:,:,:), allocatable :: dum_pot_ion, dum_rho @@ -230,19 +229,19 @@ subroutine exx_v_on_grid(inode,extent,rho,potential,r_int,poisson,scheme,& case('fftw') ! setup[rho(r)] - fftwrho%arrayin = cmplx(rho,zero,double_cplx) + fftwrho_arrayin = cmplx(rho,zero,double_cplx) ! FFT_F[rho(r)] => rho(G) - call fft3_exec_wrapper( fftwrho%arrayin, ng , +1 ) + call fft3_exec_wrapper( fftwrho_arrayin, ng , +1 ) ! scale[rho_(G)] = 4pi*rho(G)/|G|^2 - fftwrho%arrayin = fourpi*fftwrho%arrayin*reckernel + fftwrho_arrayin = fourpi*fftwrho_arrayin*reckernel ! FFT_B[4pi*rho(G)/|G|^2] = V(r') - call fft3_exec_wrapper( fftwrho%arrayin, ng , -1 ) + call fft3_exec_wrapper( fftwrho_arrayin, ng , -1 ) ! Normalization - potential = real(fftwrho%arrayin) / fftwnorm**2 + potential = real(fftwrho_arrayin) / fftwnorm**2 case('isf') ! From d0f0db7870f982bbff6c19849812c99affc7dfab Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Fri, 2 Feb 2024 12:13:20 +0000 Subject: [PATCH 053/249] Add syste.make file for myriad --- src/system/system.myriad.ucl.ac.uk.make | 61 +++++++++++++++++++++++++ 1 file changed, 61 insertions(+) create mode 100644 src/system/system.myriad.ucl.ac.uk.make diff --git a/src/system/system.myriad.ucl.ac.uk.make b/src/system/system.myriad.ucl.ac.uk.make new file mode 100644 index 000000000..aa921c070 --- /dev/null +++ b/src/system/system.myriad.ucl.ac.uk.make @@ -0,0 +1,61 @@ +# This is a system.make file for the UCL Kathleen machine. See +# https://www.rc.ucl.ac.uk/docs/Clusters/Kathleen/ for details + + +# Set compilers +FC=mpif90 +F77=mpif77 + +# OpenMP flags +# Set this to "OMPFLAGS= " if compiling without openmp +# Set this to "OMPFLAGS= -fopenmp" if compiling with openmp +OMPFLAGS= -fopenmp + +# Set BLAS and LAPACK libraries +# MacOS X +# BLAS= -lvecLibFort +# Intel MKL use the Intel tool +# Generic +#BLAS= -llapack -lblas + +# LibXC: choose between LibXC compatibility below or Conquest XC library + +# Conquest XC library +#XC_LIBRARY = CQ +#XC_LIB = +#XC_COMPFLAGS = + +# LibXC compatibility +# Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) + XC_LIBRARY = LibXC_v4 +#XC_LIBRARY = LibXC_v5 +XC_LIB = -L/shared/ucl/apps/libxc/4.2.3/intel-2018/lib -lxcf90 -lxc +XC_COMPFLAGS = -I/shared/ucl/apps/libxc/4.2.3/intel-2018/include + +# Compilation flags +# NB for gcc10 you need to add -fallow-argument-mismatch +COMPFLAGS= -O3 -g $(OMPFLAGS) $(XC_COMPFLAGS) -I"${MKLROOT}/include" +COMPFLAGS_F77= $(COMPFLAGS) + +# Set FFT library +FFT_LIB=-lmkl_rt +FFT_OBJ=fft_fftw3.o + +# Full library call; remove scalapack if using dummy diag module +# If using OpenMPI, use -lscalapack-openmpi instead. +#LIBS= $(FFT_LIB) $(XC_LIB) -lscalapack $(BLAS) +LIBS= $(FFT_LIB) $(XC_LIB) + +# Linking flags +LINKFLAGS= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -ldl $(OMPFLAGS) $(XC_LIB) +ARFLAGS= + +# Matrix multiplication kernel type +MULT_KERN = ompGemm +# Use dummy DiagModule or not +DIAG_DUMMY = +# Use dummy omp_module or not. +# Set this to "OMP_DUMMY = DUMMY" if compiling without openmp +# Set this to "OMP_DUMMY = " if compiling with openmp +OMP_DUMMY = + From 411bdbf099306fc0645cd35bb1093933cb363113 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Mon, 5 Feb 2024 13:55:14 +0000 Subject: [PATCH 054/249] Add XC_COMPFLAGS to compiler with libxc v4 --- src/Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Makefile b/src/Makefile index 373f1c763..cae75910a 100644 --- a/src/Makefile +++ b/src/Makefile @@ -99,7 +99,7 @@ initial_read_module.o:initial_read_module.f90 datestamp.o # for GCC13, possibly only on Mac. It doesn't need any other # compiler flags (libraries or communications) so should be OK like this pseudo_tm_info.o:pseudo_tm_info.f90 - $(FC) -c $< + $(FC) $(XC_COMPFLAGS) -c $< #datestamp.f90: $(COMMENT) # $(ECHOSTR) "module datestamp\n" > datestamp.f90 From 8ba4ef93d5bc83f18e7a57591d85a69dd1503ca3 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 5 Feb 2024 16:18:26 +0000 Subject: [PATCH 055/249] Thread exx_phi_on_grid xyz loops --- src/exx_evalpao.f90 | 8 ++++---- src/exx_kernel_default.f90 | 13 +++++++------ 2 files changed, 11 insertions(+), 10 deletions(-) diff --git a/src/exx_evalpao.f90 b/src/exx_evalpao.f90 index 768c3eeb4..6cd724d96 100644 --- a/src/exx_evalpao.f90 +++ b/src/exx_evalpao.f90 @@ -155,13 +155,12 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i pz = pz -ijk(3)+1 end if overlap_box !print*, + !$omp do schedule(runtime) collapse(3) grid_x_loop: do nx = mx, px - x = xyz(1) + real(nx,double)*grid_spacing + rst(1) - grid_y_loop: do ny = my, py - y = xyz(2) + real(ny,double)*grid_spacing + rst(2) - grid_z_loop: do nz = mz, pz + y = xyz(2) + real(ny,double)*grid_spacing + rst(2) + x = xyz(1) + real(nx,double)*grid_spacing + rst(1) z = xyz(3) + real(nz,double)*grid_spacing + rst(3) !norm = sqrt((x-xyz(1))**2+(y-xyz(2))**2+(z-xyz(3))**2) @@ -198,6 +197,7 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i end do grid_z_loop end do grid_y_loop end do grid_x_loop + !$omp end do end if diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 54a93ffdc..e32558529 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1177,16 +1177,16 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') ! - call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & - jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) - ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','alloc') ! - !$omp parallel do schedule(runtime) default(none) reduction(+: c) & + !$omp parallel default(none) reduction(+: c) & !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & - !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & + !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int,xyz_zero) & !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_reduced, & !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) + call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & + jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) + !$omp do schedule(runtime) collapse(2) do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup @@ -1245,7 +1245,8 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ! end do ! nsf1 = 1, kg%nsup - !$omp end parallel do + !$omp end do + !$omp end parallel ! ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','dealloc') From 8fa4badb984f40f9ed0a219ef41f7a7fbbf0585f Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 6 Feb 2024 09:54:25 +0000 Subject: [PATCH 056/249] Revert "Thread exx_phi_on_grid xyz loops" This reverts commit 8ba4ef93d5bc83f18e7a57591d85a69dd1503ca3. --- src/exx_evalpao.f90 | 8 ++++---- src/exx_kernel_default.f90 | 13 ++++++------- 2 files changed, 10 insertions(+), 11 deletions(-) diff --git a/src/exx_evalpao.f90 b/src/exx_evalpao.f90 index 6cd724d96..768c3eeb4 100644 --- a/src/exx_evalpao.f90 +++ b/src/exx_evalpao.f90 @@ -155,12 +155,13 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i pz = pz -ijk(3)+1 end if overlap_box !print*, - !$omp do schedule(runtime) collapse(3) grid_x_loop: do nx = mx, px + x = xyz(1) + real(nx,double)*grid_spacing + rst(1) + grid_y_loop: do ny = my, py + y = xyz(2) + real(ny,double)*grid_spacing + rst(2) + grid_z_loop: do nz = mz, pz - y = xyz(2) + real(ny,double)*grid_spacing + rst(2) - x = xyz(1) + real(nx,double)*grid_spacing + rst(1) z = xyz(3) + real(nz,double)*grid_spacing + rst(3) !norm = sqrt((x-xyz(1))**2+(y-xyz(2))**2+(z-xyz(3))**2) @@ -197,7 +198,6 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i end do grid_z_loop end do grid_y_loop end do grid_x_loop - !$omp end do end if diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index e32558529..54a93ffdc 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1177,16 +1177,16 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') ! + call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & + jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) + ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','alloc') ! - !$omp parallel default(none) reduction(+: c) & + !$omp parallel do schedule(runtime) default(none) reduction(+: c) & !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & - !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int,xyz_zero) & + !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_reduced, & !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) - call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & - jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) - !$omp do schedule(runtime) collapse(2) do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup @@ -1245,8 +1245,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ! end do ! nsf1 = 1, kg%nsup - !$omp end do - !$omp end parallel + !$omp end parallel do ! ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','dealloc') From f046aa2357402a3a2a65ea36f4104d3837ab1fd2 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 6 Feb 2024 09:56:33 +0000 Subject: [PATCH 057/249] Thread rst loop --- src/exx_kernel_default.f90 | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 54a93ffdc..c404c83e2 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1182,7 +1182,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','alloc') ! - !$omp parallel do schedule(runtime) default(none) reduction(+: c) & + !$omp parallel default(none) reduction(+: c) & !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_reduced, & @@ -1223,6 +1223,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! exx_mat_elem = zero ! + !$omp do schedule(dynamic) collapse(3) do r = 1, 2*extent+1 do s = 1, 2*extent+1 do t = 1, 2*extent+1 @@ -1234,6 +1235,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do end do end do + !$omp end do ! c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + exx_mat_elem ! @@ -1245,7 +1247,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ! end do ! nsf1 = 1, kg%nsup - !$omp end parallel do + !$omp end parallel ! ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','dealloc') From 47764e7a142fa03e077e24222e1f960951c3ff07 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 6 Feb 2024 12:17:05 +0000 Subject: [PATCH 058/249] Timing threaded kernel --- src/exx_kernel_default.f90 | 22 ++++++++++++---------- 1 file changed, 12 insertions(+), 10 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index c404c83e2..208254270 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1107,9 +1107,9 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! K_val = b(nbaddr+nsf1-1) ! - call start_timer(tmr_std_exx_accumul) + !call start_timer(tmr_std_exx_accumul) Phy_k(:,:,:,nsf1) = Phy_k(:,:,:,nsf1) + K_val*phi_l(:,:,:,nsf2) - call stop_timer(tmr_std_exx_accumul,.true.) + !call stop_timer(tmr_std_exx_accumul,.true.) end do end do @@ -1182,6 +1182,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','alloc') ! + call start_timer(tmr_std_exx_accumul) !$omp parallel default(none) reduction(+: c) & !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & @@ -1190,12 +1191,12 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup - call start_timer(tmr_std_exx_poisson) + ! call start_timer(tmr_std_exx_poisson) work_out_3d = zero ! - call start_timer(tmr_std_exx_accumul) + ! call start_timer(tmr_std_exx_accumul) work_in_3d = Phy_k(:,:,:,nsf1) * phi_j(:,:,:,nsf2) - call stop_timer(tmr_std_exx_accumul,.true.) + ! call stop_timer(tmr_std_exx_accumul,.true.) ! if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then call exx_ewald_charge(work_in_3d,extent,dv,ewald_charge) @@ -1210,13 +1211,13 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & work_out_3d = work_out_3d + ewald_pot*ewald_charge end if ! - call stop_timer(tmr_std_exx_poisson,.true.) + ! call stop_timer(tmr_std_exx_poisson,.true.) - call start_timer(tmr_std_exx_accumul) + ! call start_timer(tmr_std_exx_accumul) Ome_kj_reduced = work_out_3d * phi_k(:,:,:,nsf1) - call stop_timer(tmr_std_exx_accumul,.true.) + ! call stop_timer(tmr_std_exx_accumul,.true.) ! - call start_timer(tmr_std_exx_matmult) + ! call start_timer(tmr_std_exx_matmult) ncaddr = ncbeg + ia%nsup * (nsf2 - 1) ! do nsf3 = 1, ia%nsup @@ -1241,13 +1242,14 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end do ! nsf3 = 1, ia%nsup ! - call stop_timer(tmr_std_exx_matmult,.true.) + ! call stop_timer(tmr_std_exx_matmult,.true.) ! end do ! nsf2 = 1, jb%nsup ! ! end do ! nsf1 = 1, kg%nsup !$omp end parallel + call stop_timer(tmr_std_exx_accumul,.true.) ! ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','dealloc') From 27b48fb5ded9cb6e98c2a10b272c28bae844099d Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 6 Feb 2024 17:10:14 +0000 Subject: [PATCH 059/249] reseting to nsf loop with collapse --- src/exx_kernel_default.f90 | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 208254270..51c86e976 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1183,7 +1183,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','alloc') ! call start_timer(tmr_std_exx_accumul) - !$omp parallel default(none) reduction(+: c) & + !$omp parallel do schedule(runtime) collapse(2) default(none) reduction(+: c) & !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_reduced, & @@ -1224,7 +1224,6 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! exx_mat_elem = zero ! - !$omp do schedule(dynamic) collapse(3) do r = 1, 2*extent+1 do s = 1, 2*extent+1 do t = 1, 2*extent+1 @@ -1236,7 +1235,6 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do end do end do - !$omp end do ! c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + exx_mat_elem ! @@ -1248,7 +1246,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ! end do ! nsf1 = 1, kg%nsup - !$omp end parallel + !$omp end parallel do call stop_timer(tmr_std_exx_accumul,.true.) ! ! From 1a94b96721b5f1267a812cb30c4bf38da23e8ac6 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 8 Feb 2024 10:25:42 +0000 Subject: [PATCH 060/249] Fix copy c loop. Add comments --- src/multiply_kernel_ompGemm_m.f90 | 78 ++++++++++++------------------- 1 file changed, 30 insertions(+), 48 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index ebf5198ea..8b81669d4 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -170,7 +170,6 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & real(double), pointer, dimension(:,:) :: pointa, pointb integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen integer :: nbbeg, nbend, tbbeg, tbend - logical :: mask external :: dgemm ! OpenMP required indexing variables integer :: nd1_vector(at%mx_halo), nd2_vector(mx_absb), nd2_array(mx_absb) @@ -186,18 +185,25 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Loop over atoms k in current A-halo partn do k = 1, ahalo%nh_part(kpart) - ! These indices only depend on k and kpart + ! Compute indices. These indices only depend on k and kpart k_in_halo = ahalo%j_beg(kpart) + k - 1 k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr(k_in_part) + nbkbeg = ibaddr(k_in_part) - 1 nb_nd_kbeg = ib_nd_acc(k_in_part) nd3 = ahalo%ndimj(k_in_halo) + ! Precompute indices for parallel loop. These indices are starting indices + ! of slices to A, B and C. The ending indices are computed on the fly. + ! nd1_vector accumulates steps of size nd3 * ahalo%ndimi. This is used for indexing + ! the 1d vector storing the A matrix + ! nd2_vector accumulates steps of size nd3 * nd2. This is used for indexing + ! 1d vectors storing the B and C matrices + ! nd2_array accumulates steps of size nd2. This is used for indexing the + ! 2d arrays storing the B and C matrices nd1_vector(1) = 0 nd2_vector(1) = nb_nd_kbeg nd2_array(1) = 1 - ! Precompute indices for parallel loop do i = 2, at%n_hnab(k_in_halo) i_in_prim_prev = at%i_prim(at%i_beg(k_in_halo) + i - 2) nd1_vector(i) = nd1_vector(i-1) + nd3 * ahalo%ndimi(i_in_prim_prev) @@ -205,18 +211,20 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! transcription of j from partition to C-halo labelling copy_b: do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg + j - 1) + k_off - jseq = ibseq(nbkbeg + j - 1) + ! Also precompute jbnab2ch to be used later in the parallel loop. + jpart = ibpart(nbkbeg + j) + k_off + jseq = ibseq(nbkbeg + j) jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart) + jseq - 1) if (j .gt. 1) then - nd2_prev = bndim2(nbkbeg + j - 2) + nd2_prev = bndim2(nbkbeg + j - 1) nd2_vector(j) = nd2_vector(j - 1) + nd3 * nd2_prev nd2_array(j) = nd2_array(j - 1) + nd2_prev end if end do copy_b - nd2 = bndim2(nbkbeg + nbnab(k_in_part) - 1) + ! Create a pointer that re-indexes B as a 2D array for the dgemm call + nd2 = bndim2(nbkbeg + nbnab(k_in_part)) nbend = nd2_vector(nbnab(k_in_part)) + nd3 * nd2 - 1 tbend = nd2_array(nbnab(k_in_part)) + nd2 - 1 @@ -227,57 +235,31 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & do i = 1, at%n_hnab(k_in_halo) i_in_prim = at%i_prim(at%i_beg(k_in_halo) + i - 1) icad = (i_in_prim - 1) * chalo%ni_in_halo + + ! Create a pointer that re-indexes A as a 2D array for the dgemm call nd1 = ahalo%ndimi(i_in_prim) nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) naend = nabeg + (nd1 * nd3 - 1) - pointa(1:nd3, 1:nd1) => a(nabeg:naend) + ! Compute A*B using pointa and pointb and store the result in tempc call dgemm('t', 'n', nd1, tbend, nd3, one, pointa, & nd3, pointb, nd3, zero, tempc, maxnd1) - ! Loop over B-neighbours of atom k - ! Copy result back from temporary array and add to C + ! Copy result back from tempc and add to C copy_c: do j = 1, nbnab(k_in_part) - nd2 = bndim2(nbkbeg+j-1) - ncbeg = chalo%i_h2d(icad+jbnab2ch(j)) - ncend = ncbeg + (nd1 * nd2 - 1) - mask = (jbnab2ch(j) /= 0 .and. ncbeg /= 0) - tcbeg = nd2_array(j) - tcend = tcbeg + nd2 - 1 - c(ncbeg:ncend) = c(ncbeg:ncend) + pack(tempc(1:nd1, tcbeg:tcend), mask) + if (jbnab2ch(j) /= 0) then + nd2 = bndim2(nbkbeg+j) + ncbeg = chalo%i_h2d(icad+jbnab2ch(j)) + if (ncbeg /= 0) then + ncend = ncbeg + (nd1 * nd2 - 1) + tcbeg = nd2_array(j) + tcend = tcbeg + nd2 - 1 + c(ncbeg:ncend) = c(ncbeg:ncend) + pack(tempc(1:nd1, tcbeg:tcend), .true.) + end if + end if end do copy_c - ! copy_c: do j = 1, nbnab(k_in_part) - ! nd2 = bndim2(nbkbeg+j-1) - ! ncbeg = chalo%i_h2d(icad+jbnab2ch(j)) - ! ncend = ncbeg + (nd1 * nd2 - 1) - ! if (jbnab2ch(j) /= 0 .and. ncbeg /= 0) then - ! tcbeg = nd2_array(j) - ! tcend = tcbeg + nd2 - 1 - ! c(ncbeg:ncend) = c(ncbeg:ncend) + pack(tempc(1:nd1, tcbeg:tcend), .true.) - ! end if - ! end do copy_c - - ! sofar = 0 - ! ! Loop over B-neighbours of atom k - ! do j = 1, nbnab(k_in_part) - ! nd2 = bndim2(nbkbeg+j-1) - ! j_in_halo = jbnab2ch(j) - ! if (j_in_halo /= 0) then - ! ncbeg = chalo%i_h2d(icad+j_in_halo) - ! if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks - ! do n2 = 1, nd2 - ! ncaddr = ncbeg + nd1 * (n2 - 1) - ! do n1 = 1, nd1 - ! c(ncaddr+n1-1) = c(ncaddr+n1-1) + tempc(n1,sofar+n2) - ! end do - ! end do - ! end if - ! end if - ! sofar = sofar + nd2 - ! end do ! end of j = 1, nbnab(k_in_part) - end do ! end of i = 1, at%n_hnab !$omp end do end do ! end of k = 1, nahpart From 80c6b5304a755c0ece37cca12fc7323cb5c93058 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 8 Feb 2024 10:28:32 +0000 Subject: [PATCH 061/249] Use right multiply kernel on myriad --- src/system/system.myriad.ucl.ac.uk.make | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/system/system.myriad.ucl.ac.uk.make b/src/system/system.myriad.ucl.ac.uk.make index aa921c070..2bf5e32ac 100644 --- a/src/system/system.myriad.ucl.ac.uk.make +++ b/src/system/system.myriad.ucl.ac.uk.make @@ -51,7 +51,7 @@ LINKFLAGS= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_i ARFLAGS= # Matrix multiplication kernel type -MULT_KERN = ompGemm +MULT_KERN = ompGemm_m # Use dummy DiagModule or not DIAG_DUMMY = # Use dummy omp_module or not. From 6cfcb4f8f338869f3d06669108df5c364d361de2 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Fri, 9 Feb 2024 10:54:06 +0000 Subject: [PATCH 062/249] Removing unused allocatables and excess timers --- src/exx_kernel_default.f90 | 75 ++++++----------------------- src/exx_memory.f90 | 96 +++----------------------------------- src/exx_types.f90 | 7 +-- 3 files changed, 20 insertions(+), 158 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 51c86e976..d771297a5 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -345,20 +345,6 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) if ( scheme == 1 ) then call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','alloc') call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_kj','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_kj','alloc') - ! - else if ( scheme == 2 .or. scheme == 3 ) then - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','alloc') - ! - !for now allocated here ; should not ; better to have this before - ! SCF calculation ; note that here it is never deallocated! - !eris_size = int( sqrt(dble(size( mat_p(matX( exxspin ))%matrix ))) ) - !print*, 'inode', inode, inode, size( mat_p(matX( exxspin ))%matrix), eris_size, & - ! & mat_p(matX( exxspin ))%length, mat_p(matX( exxspin ))%sf1_type, mat_p(matX( exxspin ))%sf2_type - !call exx_mem_alloc(eris_size**4,0,0,'eris','alloc') - ! ! end if ! @@ -814,16 +800,6 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) if ( scheme == 1 ) then call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','dealloc') call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_kj','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_kj','dealloc') - ! - else if( scheme == 2 ) then - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','dealloc') - ! - else if( scheme == 3 ) then - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'rho_ki','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'vhf_lj','dealloc') ! end if ! @@ -960,7 +936,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & unit_exx_debug ! use exx_types, only: phi_i, phi_j, phi_k, phi_l, & - Phy_k, rho_kj, Ome_kj_reduced, vhf_kj, & + Phy_k, Ome_kj, & work_in_3d, work_out_3d use exx_types, only: exx_alloc ! @@ -1107,9 +1083,9 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! K_val = b(nbaddr+nsf1-1) ! - !call start_timer(tmr_std_exx_accumul) + call start_timer(tmr_std_exx_accumul) Phy_k(:,:,:,nsf1) = Phy_k(:,:,:,nsf1) + K_val*phi_l(:,:,:,nsf2) - !call stop_timer(tmr_std_exx_accumul,.true.) + call stop_timer(tmr_std_exx_accumul,.true.) end do end do @@ -1180,23 +1156,20 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) ! - if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','alloc') + if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj','alloc') ! call start_timer(tmr_std_exx_accumul) !$omp parallel do schedule(runtime) collapse(2) default(none) reduction(+: c) & !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & - !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_reduced, & + !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj, & !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup - ! call start_timer(tmr_std_exx_poisson) work_out_3d = zero ! - ! call start_timer(tmr_std_exx_accumul) work_in_3d = Phy_k(:,:,:,nsf1) * phi_j(:,:,:,nsf2) - ! call stop_timer(tmr_std_exx_accumul,.true.) ! if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then call exx_ewald_charge(work_in_3d,extent,dv,ewald_charge) @@ -1211,13 +1184,9 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & work_out_3d = work_out_3d + ewald_pot*ewald_charge end if ! - ! call stop_timer(tmr_std_exx_poisson,.true.) - ! call start_timer(tmr_std_exx_accumul) - Ome_kj_reduced = work_out_3d * phi_k(:,:,:,nsf1) - ! call stop_timer(tmr_std_exx_accumul,.true.) + Ome_kj = work_out_3d * phi_k(:,:,:,nsf1) ! - ! call start_timer(tmr_std_exx_matmult) ncaddr = ncbeg + ia%nsup * (nsf2 - 1) ! do nsf3 = 1, ia%nsup @@ -1230,27 +1199,23 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & exx_mat_elem = exx_mat_elem & + phi_i(t,s,r,nsf3) & - * Ome_kj_reduced(t,s,r) * dv + * Ome_kj(t,s,r) end do end do end do ! - c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + exx_mat_elem + c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + exx_mat_elem * dv ! end do ! nsf3 = 1, ia%nsup ! - ! call stop_timer(tmr_std_exx_matmult,.true.) - ! end do ! nsf2 = 1, jb%nsup - ! - ! end do ! nsf1 = 1, kg%nsup !$omp end parallel do - call stop_timer(tmr_std_exx_accumul,.true.) ! + call stop_timer(tmr_std_exx_accumul,.true.) ! - if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_reduced','dealloc') + if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj','dealloc') if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') ! end if ! ( ncbeg /=0 ) @@ -1334,8 +1299,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & unit_exx_debug, unit_eri_debug ! use exx_types, only: phi_i, phi_j, phi_k, phi_l, eris, & - rho_ki, vhf_lj, work_in_3d, work_out_3d,& - exx_gto, exx_gto_poisson + work_in_3d, work_out_3d, exx_gto, exx_gto_poisson use exx_types, only: exx_alloc ! use exx_memory, only: exx_mem_alloc @@ -1716,8 +1680,7 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & unit_exx_debug, unit_eri_debug, sum_eri_gto ! use exx_types, only: phi_i, phi_j, phi_k, phi_l, eris, & - rho_ki, vhf_lj, work_in_3d, work_out_3d,& - exx_gto, exx_gto_poisson + work_in_3d, work_out_3d, exx_gto, exx_gto_poisson use exx_types, only: exx_alloc ! use exx_memory, only: exx_mem_alloc @@ -2079,7 +2042,7 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & use angular_coeff_routines, only: calc_mat_elem_gen ! use exx_evalpao, only: exx_phi_on_grid - use exx_types, only: reckernel_3d_filter, fftwrho3d_filter + use exx_types, only: reckernel_3d_filter use exx_types, only: prim_atomic_data, neigh_atomic_data, & grid_spacing, r_int, unit_eri_debug, unit_exx_debug, & pulay_radius, p_omega, p_ngauss, p_gauss, w_gauss, & @@ -2169,12 +2132,6 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & allocate(work_out(2*exx_filter_extent+1,2*exx_filter_extent+1,2*exx_filter_extent+1), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to work_out_filter/exx !',stat) ! - allocate(fftwrho3d_filter%arrayin(2*exx_filter_extent+1,2*exx_filter_extent+1,2*exx_filter_extent+1), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to fftwin3d_filter/exx !',stat) - ! - allocate(fftwrho3d_filter%arrayout(2*exx_filter_extent+1,2*exx_filter_extent+1,2*exx_filter_extent+1), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to fftwout3d_filter/exx !',stat) - ! call fft3_init_wrapper( 2*exx_filter_extent+1 ) ! allocate(reckernel_3d_filter(2*exx_filter_extent+1,2*exx_filter_extent+1,2*exx_filter_extent+1), STAT=stat) @@ -2418,12 +2375,6 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & deallocate(work_out, STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to work_out_filter/exx !',stat) ! - deallocate(fftwrho3d_filter%arrayin, STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to fftwin3d_filter/exx !',stat) - ! - deallocate(fftwrho3d_filter%arrayout, STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to fftwout3d_filter/exx !',stat) - ! deallocate(reckernel_3d_filter, STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to reckernel_3d_filter/exx !',stat) diff --git a/src/exx_memory.f90 b/src/exx_memory.f90 index 8492a2757..0fc3c8877 100644 --- a/src/exx_memory.f90 +++ b/src/exx_memory.f90 @@ -21,8 +21,7 @@ module exx_memory use datatypes use exx_types, ONLY: phi_i, phi_j, phi_k, phi_l - use exx_types, ONLY: Phy_k, Ome_kj, Ome_kj_reduced, rho_kj, vhf_kj - use exx_types, ONLY: rho_ki, vhf_lj + use exx_types, ONLY: Phy_k, Ome_kj use exx_types, ONLY: work_in_3d,work_out_3d @@ -140,42 +139,15 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !!$ !!$ ! - case('rho_kj') ! allocate rho_kj for neighbour[k]/neighbour[j] atoms [Krange/Srange] - allocate(rho_kj(2*extent+1,2*extent+1,2*extent+1,nsf1,nsf2), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to rho_kj/exx !',stat) - call reg_alloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - rho_kj = zero - !write(unit,*) '\rho_{k\gamma j\beta} allocated' - ! - ! - case('Ome_kj') ! allocate Ome_kj - allocate(Ome_kj(2*extent+1,2*extent+1,2*extent+1,nsf1,nsf2), STAT=stat) + case('Ome_kj') ! allocate Ome_kj + allocate(Ome_kj(2*extent+1,2*extent+1,2*extent+1), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to Ome_kj/exx !',stat) - call reg_alloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& + call reg_alloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) Ome_kj = zero !write(unit,*) '\Ome_{k\gamma}_{j\beta} allocated' ! ! - case('Ome_kj_reduced') ! allocate Ome_kj_reduced for Ome_kj at a single combination of nsf1 and nsf2 - allocate(Ome_kj_reduced(2*extent+1,2*extent+1,2*extent+1), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to Ome_kj_reduced/exx !',stat) - call reg_alloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - Ome_kj_reduced = zero - !write(unit,*) '\Ome_{k\gamma}_{j\beta}_reduced allocated' - ! - ! - case('vhf_kj') ! allocate vhf_kj - allocate(vhf_kj(2*extent+1,2*extent+1,2*extent+1,nsf1,nsf2), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to vhf_kj/exx !',stat) - call reg_alloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - vhf_kj = zero - !write(unit,*) '\vhf_{k\gamma j\beta} allocated' - ! - ! case('Phy_k')! allocate Phy_k allocate(Phy_k(2*extent+1,2*extent+1,2*extent+1,nsf1), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to Phy_k/exx !',stat) @@ -185,23 +157,6 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !write(unit,*) '\Phy_{k\gamma} allocated' ! ! - case('rho_ki') ! allocate rho_ki for neighbour[k]/neighbour[i] atoms [Krange/Srange] - allocate(rho_ki(2*extent+1,2*extent+1,2*extent+1,nsf1,nsf2), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to rho_ki/exx !',stat) - call reg_alloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - rho_ki = zero - !write(unit,*) '\rho_{k\gamma i\alpha} allocated' - ! - ! - case('vhf_lj') ! allocate vhf_lj - allocate(vhf_lj(2*extent+1,2*extent+1,2*extent+1,nsf1,nsf2), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to vhf_lj/exx !',stat) - call reg_alloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - vhf_lj = zero - !write(unit,*) '\vhf_{l\delta j\beta} allocated' - !!$ !!$ !!$ for working grids allocations @@ -356,36 +311,13 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !write(*,*) '\phi_{l\delta} deallocated' ! ! - case('rho_kj') ! allocate rho_kj for neighbour[k]/neighbour[j] atoms [Krange/Srange] - deallocate(rho_kj, STAT=stat) - if(stat/=0) call cq_abort('Error deallocating memory to rho_kj/exx !',stat) - call reg_dealloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - !write(unit,*) '\rho_{k\gamma j\beta} deallocated' - ! - ! case('Ome_kj') deallocate(Ome_kj,STAT=stat) - if(stat/=0) call cq_abort('Error deallocating memory to Ome_j/exx !',stat) - call reg_dealloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - !write(unit,*) '\Ome_{k\gamma}_{j\beta} deallocated' - - case('Ome_kj_reduced') - deallocate(Ome_kj_reduced,STAT=stat) - if(stat/=0) call cq_abort('Error deallocating memory to Ome_kj_reduced/exx !',stat) + if(stat/=0) call cq_abort('Error deallocating memory to Ome_kj/exx !',stat) call reg_dealloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) - !write(unit,*) '\Ome_{k\gamma}_{j\beta}_reduced deallocated' + !write(unit,*) '\Ome_{k\gamma}_{j\beta} deallocated' - case('vhf_kj') - deallocate(vhf_kj, STAT=stat) - if(stat/=0) call cq_abort('Error deallocating memory to vhf_kj/exx !',stat) - call reg_dealloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - !write(unit,*) '\vhf_{k\gamma j\beta} deallocated' - ! - ! case('Phy_k') deallocate(Phy_k, STAT=stat) if(stat/=0) call cq_abort('Error deallocating memory to Phy_k/exx !',stat) @@ -394,22 +326,6 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !write(unit,*) '\Phy_{k\gamma} deallocated' ! ! - case('rho_ki') ! allocate rho_ki for neighbour[k]/neighbour[i] atoms [Krange/Srange] - deallocate(rho_ki, STAT=stat) - if(stat/=0) call cq_abort('Error deallocating memory to rho_ki/exx !',stat) - call reg_dealloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - !write(unit,*) '\rho_{k\gamma i\alpha} deallocated' - ! - ! - case('vhf_lj') - deallocate(vhf_lj, STAT=stat) - if(stat/=0) call cq_abort('Error deallocating memory to vhf_lj/exx !',stat) - call reg_dealloc_mem(area_exx,nsf1*nsf2*(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - !write(unit,*) '\vhf_{l\delta j\beta} deallocated' - ! - ! case('ewald_3d') deallocate(ewald_rho, STAT=stat) if(stat/=0) call cq_abort('Error deallocating memory to ewald_rho/exx !',stat) diff --git a/src/exx_types.f90 b/src/exx_types.f90 index e7aa4361e..3a34979e2 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -61,14 +61,9 @@ module exx_types real(double), dimension(:,:,:,:), allocatable :: phi_l ! Auxiliary densities and potentials - real(double), dimension(:,:,:,:,:), allocatable :: rho_kj - real(double), dimension(:,:,:,:,:), allocatable :: Ome_kj - real(double), dimension(:,:,:), allocatable :: Ome_kj_reduced - real(double), dimension(:,:,:,:,:), allocatable :: vhf_kj + real(double), dimension(:,:,:), allocatable :: Ome_kj real(double), dimension(:,:,:,:), allocatable :: Phy_k - real(double), dimension(:,:,:,:,:), allocatable :: rho_ki - real(double), dimension(:,:,:,:,:), allocatable :: vhf_lj ! Work matrix From e5a8d5b69bdfdec53c8e8aa77fdf78a7fed1407b Mon Sep 17 00:00:00 2001 From: Lionel Date: Fri, 9 Feb 2024 18:30:08 +0100 Subject: [PATCH 063/249] tiny modifications of EXX printing state --- src/H_matrix_module.f90 | 10 +++++----- src/exx_kernel_default.f90 | 8 ++++++-- 2 files changed, 11 insertions(+), 7 deletions(-) diff --git a/src/H_matrix_module.f90 b/src/H_matrix_module.f90 index b795d8ce5..720ad5dc7 100644 --- a/src/H_matrix_module.f90 +++ b/src/H_matrix_module.f90 @@ -377,10 +377,11 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & ! !if (inode==ionode) print*, 'exx_pulay_r0 = ', exx_pulay_r0 ! + ! if ( exx_niter == 1 .and. exx_scheme /= 3 ) then ! if (inode == ionode .and. iprint_exx > 3) & - write (io_lun, *) 'EXX: setting get_X_matrix' + write (io_lun, *) 'EXX: get_X_params' ! call get_X_params(backtrace_level) ! @@ -391,8 +392,7 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & write (io_lun, *) 'EXX: first guess from DFT' ! else if ( exx_niter == 1 .and. exx_scheme == 3 ) then - ! - ! exx_scheme = 3 is for computing and storing ERIs + ! ! exx_scheme = 3 is for computing and storing ERIs ! (faster than all the other methods but requires storage) ! call get_X_params(backtrace_level) @@ -408,8 +408,8 @@ subroutine get_H_matrix(rebuild_KE_NL, fixed_potential, electrons, & ! else if ( exx_niter > exx_siter ) then ! - !if (inode == ionode .and. iprint_exx > 2) & - ! write (io_lun, *) 'EXX: setting get_X_matrix' + if (inode == ionode .and. iprint_exx > 2) & + write (io_lun, *) 'EXX: get_X_matrix' !call get_X_params(backtrace_level) ! !call exx_global_write() diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index bc8061fa9..d2b072544 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -627,8 +627,12 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) lenb_rem, & mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. ) + !if (iprint_exx > 5 .and. inode == ionode) write(io_lun,*) & + ! 'EXX: nb. or ERIs to allocate =', nb_eris + if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & 'EXX: allocate ERIs on kpart =', kpart + ! ! Allocate ERI arrays ! @@ -672,12 +676,12 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & 'EXX: compute and store ERIs on kpart =', kpart ! - call fft3_init_wrapper( 2*extent+1 ) + !call fft3_init_wrapper( 2*extent+1 ) ! ! Third call to compute and store ERIs ! if ( exx_gto ) then - + call m_kern_exx_eri_gto( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem,ibndimj_rem, & !atrans, & From 2da61e59922b1dc37a4b6c637cbfbf80f7eee813 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Tue, 13 Feb 2024 11:56:46 +0000 Subject: [PATCH 064/249] WIP: refactor m_kern_min --- src/multiply_kernel_ompGemm_m.f90 | 98 ++++++++++++++++--------------- 1 file changed, 52 insertions(+), 46 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 8b81669d4..92fd25157 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -249,9 +249,9 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Copy result back from tempc and add to C copy_c: do j = 1, nbnab(k_in_part) if (jbnab2ch(j) /= 0) then - nd2 = bndim2(nbkbeg+j) ncbeg = chalo%i_h2d(icad+jbnab2ch(j)) if (ncbeg /= 0) then + nd2 = bndim2(nbkbeg+j) ncend = ncbeg + (nd1 * nd2 - 1) tcbeg = nd2_array(j) tcend = tcbeg + nd2 - 1 @@ -385,8 +385,8 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: kpart, k_off ! Remember that a is a local transpose real(double) :: a(lena) - real(double) :: b(lenb) - real(double) :: c(lenc) + real(double), target :: b(lenb) + real(double), target :: c(lenc) ! dimension declarations integer(integ), intent(in) :: ib_nd_acc(:) integer(integ), intent(in) :: ibaddr(:) @@ -397,89 +397,95 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Local variables integer :: jbnab2ch(mx_absb) integer :: k, k_in_part, k_in_halo, nbkbeg, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg + integer :: i, nabeg, i_in_prim, icad, nbbeg, nbend, j_in_halo, ncbeg, ncend integer :: n1, n2, n3, nb_nd_kbeg integer :: nd1, nd2, nd3 integer :: naaddr, nbaddr, ncaddr - integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen - real(double), allocatable, dimension(:,:) :: tempb, tempc + integer :: sofar, maxlen + integer :: maxnd1, maxnd2, maxnd3 + real(double), pointer, dimension(:,:) :: pointb, pointc external :: dgemm ! OpenMP required indexing variables - integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) + integer :: nd1_vector(at%mx_halo), nd2_vector(mx_absb), nd2_array(mx_absb) maxnd1 = maxval(ahalo%ndimi) maxnd2 = maxval(bndim2) maxnd3 = maxval(ahalo%ndimj) maxlen = maxval(nbnab) * maxnd2 - allocate(tempb(maxnd3,maxlen), tempc(maxlen,maxnd1)) - tempb = zero - tempc = zero ! Loop over atoms k in current A-halo partn do k = 1, ahalo%nh_part(kpart) + ! Indices that depend on k k_in_halo = ahalo%j_beg(kpart) + k - 1 k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr(k_in_part) + nbkbeg = ibaddr(k_in_part) - 1 nb_nd_kbeg = ib_nd_acc(k_in_part) nd3 = ahalo%ndimj(k_in_halo) + ! for OpenMP sub-array indexing - nd1_1st(1) = 0 + nd1_vector(1) = 0 do i = 2, at%n_hnab(k_in_halo) i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) - nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) + nd1_vector(i) = nd1_vector(i-1) + nd3 * ahalo%ndimi(i_in_prim) end do - nd2_1st(1) = 0 + nd2_vector(1) = 0 + nd2_array(1) = 1 do j = 2, nbnab(k_in_part) - nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) + nd2_vector(j) = nd2_vector(j-1) + nd3 * bndim2(nbkbeg+j-1) + nd2_array(j) = nd2_array(j-1) + bndim2(nbkbeg+j-1) end do ! transcription of j from partition to C-halo labelling do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq(nbkbeg+j-1) + jpart = ibpart(nbkbeg+j) + k_off + jseq = ibseq(nbkbeg+j) jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) end do -!$omp do schedule(runtime) + + !$omp do schedule(runtime) ! Loop over primary-set A-neighbours of k do i = 1, at%n_hnab(k_in_halo) - ! nabeg = at%i_beg(k_in_halo) + i - 1 i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) nd1 = ahalo%ndimi(i_in_prim) - nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) + nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) icad = (i_in_prim-1) * chalo%ni_in_halo - sofar = 0 + ! sofar = 0 ! Loop over B-neighbours of atom k + ! TODO: Remove this loop, map pointers using nd1_array, nd2_array, nd2_vector do j = 1, nbnab(k_in_part) - ! nbbeg = nbkbeg + j - 1 - nd2 = bndim2(nbkbeg+j-1) - nbbeg = nb_nd_kbeg + nd2_1st(j) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ! nd2 = chalo%ndimj(j_in_halo) - ncbeg = chalo%i_h2d(icad+j_in_halo) + nd2 = bndim2(nbkbeg + j) + if (jbnab2ch(j) /= 0) then + ncbeg = chalo%i_h2d(icad + jbnab2ch(j)) if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks -!DIR$ NOPATTERN - do n2 = 1, nd2 - nbaddr = nbbeg + nd3 * (n2 - 1) - ncaddr = ncbeg + nd1 * (n2 - 1) - do n3 = 1, nd3 - tempb(n3,sofar+n2) = b(nbaddr+n3-1) - end do - do n1 = 1, nd1 - tempc(sofar+n2,n1) = c(ncaddr+n1-1) - end do - end do - sofar = sofar + nd2 + + nbbeg = nb_nd_kbeg + nd2_vector(j) + nbend = nbbeg + (nd2 * nd3 - 1) + ncend = ncbeg + (nd1 * nd2 - 1) + + pointb(1:nd3, 1:nd2_array(j)) => b(nbbeg:nbend) + pointc(1:nd2_array(j), 1:nd1) => c(ncbeg:ncend) + + ! do n2 = 1, nd2 + ! nbaddr = nbbeg + nd3 * (n2 - 1) + ! ncaddr = ncbeg + nd1 * (n2 - 1) + ! do n3 = 1, nd3 + ! tempb(n3,sofar+n2) = b(nbaddr+n3-1) + ! end do + ! do n1 = 1, nd1 + ! tempc(sofar+n2,n1) = c(ncaddr+n1-1) + ! end do + ! end do + ! sofar = sofar + nd2 end if end if end do - if (sofar > 0) then - ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc - call dgemm('n', 'n', nd3, nd1, sofar, one, tempb, & - maxnd3, tempc, maxlen, one, a(nabeg:), nd3) - end if + !if (sofar > 0) then + ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc + call dgemm('n', 'n', nd3, nd1, sofar, one, pointb, & + maxnd3, pointc, maxlen, one, a(nabeg:), nd3) + !end if end do !$omp end do end do - deallocate(tempb, tempc) + !deallocate(tempb, tempc) return end subroutine m_kern_min !!***** From c40a8ccaa64baed8024f297e230077ca85e4970b Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 13 Feb 2024 17:32:34 +0100 Subject: [PATCH 065/249] add more EXX tests to benchmark --- .../C_PBE_DZP_CQ.ion | 4621 ++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 37 + .../Conquest_out.ref | 120 + .../H_PBE_DZP_CQ.ion | 3371 +++++++++ .../C_PBE_DZP_CQ.ion | 4621 ++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 37 + .../Conquest_out.ref | 120 + .../H_PBE_DZP_CQ.ion | 3371 +++++++++ .../C_PBE_DZP_CQ.ion | 4621 ++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 37 + .../Conquest_out.ref_2proc | 120 + .../Conquest_out.ref_4proc | 120 + .../H_PBE_DZP_CQ.ion | 3371 +++++++++ .../C_PBE_TZTP_CQ.ion | 6356 +++++++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 38 + .../Conquest_out.ref | 120 + .../H_PBE_TZTP_CQ.ion | 4679 ++++++++++++ .../C_PBE_DZP_CQ.ion | 4621 ++++++++++++ .../Conquest_coord | 16 + .../Conquest_input | 38 + .../Conquest_out.ref | 135 + .../H_PBE_DZP_CQ.ion | 3371 +++++++++ 26 files changed, 43981 insertions(+) create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/C_PBE_DZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_coord create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_out.ref create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/H_PBE_DZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/C_PBE_DZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_coord create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_out.ref create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/H_PBE_DZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_2proc create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_4proc create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/C_PBE_TZTP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_coord create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_out.ref create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/H_PBE_TZTP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord create mode 100644 benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input create mode 100644 benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref create mode 100644 benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/C_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/C_PBE_DZP_CQ.ion new file mode 100644 index 000000000..a671a58e1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/C_PBE_DZP_CQ.ion @@ -0,0 +1,4621 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:12 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 1, 2 zetas + Radii: 6.25 3.17 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 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0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 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1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 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1.05695971552 -0.33251152615 + 1.06702599852 -0.35446651907 + 1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 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2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input new file mode 100644 index 000000000..ad30bc182 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input @@ -0,0 +1,37 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 1 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.2e-1 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.2 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_DZP_CQ.ion +2 12.0110 C C_PBE_DZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_out.ref b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_out.ref new file mode 100644 index 000000000..abfdcd213 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_out.ref @@ -0,0 +1,120 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/13 at 11:02 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 100 x 100 x 100 + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 5 H | + | 2 12.011 4.000 6.576 13 C | + -------------------------------------------------------- + SCF tolerance: 0.02000000 + SCF iterations: 50 + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 12.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -13.136777326671156 Ha + PulayMixSC: Pulay iteration 1 residual: 0.14729E-01 + PulayMixSC: reached SCF residual of 0.14729E-01 after 1 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -13.136777326671156 Ha + |* DFT total energy = -13.014081856667078 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 -0.0000000000 -0.1030405190 + force: 2 0.0000000000 0.0000000000 0.1030405190 + force: 3 0.1598274352 -0.0000000000 -0.0940971289 + force: 4 0.1598274352 0.0000000000 0.0940971289 + force: 5 -0.1598274352 0.0000000000 0.0940971289 + force: 6 -0.1598274352 0.0000000000 -0.0940971289 + + force: Maximum force : 0.15982744(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.16270168 Ha/a0 + force: Total stress: -2.91337974 -0.21561294 -3.05409448 GPa + force: Average pressure: 2.06102905 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.13137E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 2041.578 MB + + Total run time was: 215.211 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/H_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/H_PBE_DZP_CQ.ion new file mode 100644 index 000000000..f02fe9759 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/H_PBE_DZP_CQ.ion @@ -0,0 +1,3371 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/09 at 18:32 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 2 zetas + Radii: 6.73 3.14 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 3 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 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energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 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-0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/C_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/C_PBE_DZP_CQ.ion new file mode 100644 index 000000000..a671a58e1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/C_PBE_DZP_CQ.ion @@ -0,0 +1,4621 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:12 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 1, 2 zetas + Radii: 6.25 3.17 +n = 3, l = 2, 1 zetas, perturbative 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2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input new file mode 100644 index 000000000..94f3eb10e --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input @@ -0,0 +1,37 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 1 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.2e-1 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.4 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_DZP_CQ.ion +2 12.0110 C C_PBE_DZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_out.ref b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_out.ref new file mode 100644 index 000000000..c04701390 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_out.ref @@ -0,0 +1,120 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/12 at 19:04 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 100 x 100 x 100 + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 5 H | + | 2 12.011 4.000 6.576 13 C | + -------------------------------------------------------- + SCF tolerance: 0.02000000 + SCF iterations: 50 + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 12.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -13.136777326671154 Ha + PulayMixSC: Pulay iteration 1 residual: 0.14729E-01 + PulayMixSC: reached SCF residual of 0.14729E-01 after 1 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -13.136777326671154 Ha + |* DFT total energy = -13.014081856667081 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 -0.0000000000 -0.1030405190 + force: 2 0.0000000000 0.0000000000 0.1030405190 + force: 3 0.1598274352 -0.0000000000 -0.0940971289 + force: 4 0.1598274352 0.0000000000 0.0940971289 + force: 5 -0.1598274352 0.0000000000 0.0940971289 + force: 6 -0.1598274352 0.0000000000 -0.0940971289 + + force: Maximum force : 0.15982744(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.16270168 Ha/a0 + force: Total stress: -2.91337974 -0.21561294 -3.05409448 GPa + force: Average pressure: 2.06102905 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.13137E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 169.694 MB + + Total run time was: 30.312 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/H_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/H_PBE_DZP_CQ.ion new file mode 100644 index 000000000..f02fe9759 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/H_PBE_DZP_CQ.ion @@ -0,0 +1,3371 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/09 at 18:32 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 2 zetas + Radii: 6.73 3.14 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 3 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 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-0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion new file mode 100644 index 000000000..a671a58e1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion @@ -0,0 +1,4621 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:12 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 1, 2 zetas + Radii: 6.25 3.17 +n = 3, l = 2, 1 zetas, perturbative 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2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input new file mode 100644 index 000000000..8367a965b --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input @@ -0,0 +1,37 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 1 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.2e-1 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.6 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_DZP_CQ.ion +2 12.0110 C C_PBE_DZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_2proc b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_2proc new file mode 100644 index 000000000..34f2982e4 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_2proc @@ -0,0 +1,120 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/12 at 19:02 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 100 x 100 x 100 + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 5 H | + | 2 12.011 4.000 6.576 13 C | + -------------------------------------------------------- + SCF tolerance: 0.02000000 + SCF iterations: 50 + + The calculation will be performed on 2 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 12.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -13.136777326671099 Ha + PulayMixSC: Pulay iteration 1 residual: 0.14729E-01 + PulayMixSC: reached SCF residual of 0.14729E-01 after 1 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -13.136777326671099 Ha + |* DFT total energy = -13.014081856666639 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 -0.0000000000 -0.1030405190 + force: 2 -0.0000000000 -0.0000000000 0.1030405190 + force: 3 0.1598274352 0.0000000000 -0.0940971289 + force: 4 0.1598274352 0.0000000000 0.0940971289 + force: 5 -0.1598274352 0.0000000000 0.0940971289 + force: 6 -0.1598274352 0.0000000000 -0.0940971289 + + force: Maximum force : 0.15982744(Ha/a0) on atom 3 in x direction + force: Force Residual: 0.16270168 Ha/a0 + force: Total stress: -2.91337974 -0.21561294 -3.05409448 GPa + force: Average pressure: 2.06102905 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.13137E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 281.884 MB + + Total run time was: 10.121 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_4proc b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_4proc new file mode 100644 index 000000000..b3f8f2a91 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref_4proc @@ -0,0 +1,120 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/12 at 19:01 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 100 x 100 x 100 + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 5 H | + | 2 12.011 4.000 6.576 13 C | + -------------------------------------------------------- + SCF tolerance: 0.02000000 + SCF iterations: 50 + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 12.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -13.136777326671154 Ha + PulayMixSC: Pulay iteration 1 residual: 0.14729E-01 + PulayMixSC: reached SCF residual of 0.14729E-01 after 1 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -13.136777326671154 Ha + |* DFT total energy = -13.014081856667081 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 -0.0000000000 -0.1030405190 + force: 2 0.0000000000 0.0000000000 0.1030405190 + force: 3 0.1598274352 -0.0000000000 -0.0940971289 + force: 4 0.1598274352 0.0000000000 0.0940971289 + force: 5 -0.1598274352 0.0000000000 0.0940971289 + force: 6 -0.1598274352 0.0000000000 -0.0940971289 + + force: Maximum force : 0.15982744(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.16270168 Ha/a0 + force: Total stress: -2.91337974 -0.21561294 -3.05409448 GPa + force: Average pressure: 2.06102905 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.13137E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 157.053 MB + + Total run time was: 7.688 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion new file mode 100644 index 000000000..f02fe9759 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion @@ -0,0 +1,3371 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/09 at 18:32 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 2 zetas + Radii: 6.73 3.14 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 3 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 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energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 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-0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/C_PBE_TZTP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/C_PBE_TZTP_CQ.ion new file mode 100644 index 000000000..7aaf83636 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/C_PBE_TZTP_CQ.ion @@ -0,0 +1,6356 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/09 at 18:46 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 3 zetas + Radii: 6.25 4.69 3.17 +n = 2, l = 1, 3 zetas + Radii: 6.25 4.69 3.17 +n = 3, l = 2, 3 zetas, 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0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input new file mode 100644 index 000000000..2e4d41680 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input @@ -0,0 +1,38 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 1 +IO.WriteOutToFile T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.2e-1 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.6 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_TZTP_CQ.ion +2 12.0110 C C_PBE_TZTP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_out.ref b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_out.ref new file mode 100644 index 000000000..3e3e39e25 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_out.ref @@ -0,0 +1,120 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/12 at 19:16 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 100 x 100 x 100 + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 12 H | + | 2 12.011 4.000 6.576 27 C | + -------------------------------------------------------- + SCF tolerance: 0.02000000 + SCF iterations: 50 + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 12.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -13.149821398119368 Ha + PulayMixSC: Pulay iteration 1 residual: 0.15240E-01 + PulayMixSC: reached SCF residual of 0.15240E-01 after 1 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -13.149821398119368 Ha + |* DFT total energy = -13.019777906727267 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0000000000 -0.0000000000 -0.1053214359 + force: 2 0.0000000000 0.0000000000 0.1053214359 + force: 3 0.1615601845 -0.0000000000 -0.0944301535 + force: 4 0.1615601845 -0.0000000000 0.0944301535 + force: 5 -0.1615601845 0.0000000000 0.0944301535 + force: 6 -0.1615601845 0.0000000000 -0.0944301535 + + force: Maximum force : 0.16156018(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.16444867 Ha/a0 + force: Total stress: -2.92273604 -0.20424302 -3.04167466 GPa + force: Average pressure: 2.05621791 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.13150E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 237.410 MB + + Total run time was: 34.270 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/H_PBE_TZTP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/H_PBE_TZTP_CQ.ion new file mode 100644 index 000000000..9d1eb63b0 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/H_PBE_TZTP_CQ.ion @@ -0,0 +1,4679 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/09 at 18:45 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 3 zetas + Radii: 6.73 4.93 3.14 +n = 3, l = 1, 3 zetas, perturbative polarisation shell + Radii: 6.73 4.93 3.14 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 6 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 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7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 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0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 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0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 0.15016214240 -2.04645142977 + 0.16017295190 -2.02592373959 + 0.17018376139 -2.00453410389 + 0.18019457088 -1.98233147164 + 0.19020538038 -1.95936186400 + 0.20021618987 -1.93566860599 + 0.21022699936 -1.91129263672 + 0.22023780886 -1.88627287141 + 0.23024861835 -1.86064658956 + 0.24025942784 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-0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion new file mode 100644 index 000000000..a671a58e1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion @@ -0,0 +1,4621 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:12 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 1, 2 zetas + Radii: 6.25 3.17 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 0.14016012173 0.40343696403 + 0.15017155899 0.40904652250 + 0.16018299626 0.41497989916 + 0.17019443353 0.42122512431 + 0.18020587079 0.42776965532 + 0.19021730806 0.43460041100 + 0.20022874533 0.44170380712 + 0.21024018259 0.44906579307 + 0.22025161986 0.45667188949 + 0.23026305712 0.46450722667 + 0.24027449439 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1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 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0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 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2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord new file mode 100644 index 000000000..1ec35a695 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord @@ -0,0 +1,16 @@ + 18.897261245651 0.000000000000 0.000000000000 + 0.000000000000 11.338356747390 0.000000000000 + 0.000000000000 0.000000000000 18.897261245651 + 12 C H + 0.3787565515 0.5000001426 0.4300001226 1 T T T + 0.3787565515 0.5000001426 0.5700001625 1 T T T + 0.5000001426 0.5000001426 0.6400001825 1 T T T + 0.6212437337 0.5000001426 0.5700001625 1 T T T + 0.6212437337 0.5000001426 0.4300001226 1 T T T + 0.5000001426 0.5000001426 0.3600001027 1 T T T + 0.2844463581 0.5000001426 0.6244501781 2 T T T + 0.5000001426 0.5000001426 0.7489002136 2 T T T + 0.7155539270 0.5000001426 0.6244501781 2 T T T + 0.7155539270 0.5000001426 0.3755501071 2 T T T + 0.5000001426 0.5000001426 0.2511000716 2 T T T + 0.2844463593 0.5000001426 0.3755501078 2 T T T diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input new file mode 100644 index 000000000..3d4d663b9 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input @@ -0,0 +1,38 @@ +IO.Title isolated C6H6 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 1 +IO.WriteOutToFile T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-2 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.6 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_DZP_CQ.ion +2 12.0110 C C_PBE_DZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref new file mode 100644 index 000000000..ce1a90f74 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_out.ref @@ -0,0 +1,135 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 18.8973 a0 x 11.3384 a0 x 18.8973 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 7.1575 5.6692 8.1258 1 + 2 7.1575 5.6692 10.7714 1 + 3 9.4486 5.6692 12.0943 1 + 4 11.7398 5.6692 10.7714 1 + 5 11.7398 5.6692 8.1258 1 + 6 9.4486 5.6692 6.8030 1 + 7 5.3753 5.6692 11.8004 2 + 8 9.4486 5.6692 14.1522 2 + 9 13.5220 5.6692 11.8004 2 + 10 13.5220 5.6692 7.0969 2 + 11 9.4486 5.6692 4.7451 2 + 12 5.3753 5.6692 7.0969 2 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/12 at 18:47 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C6H6 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 96 x 60 x 96 + + Integration grid spacing: 0.197 a0 x 0.189 a0 x 0.197 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.086 5 H | + | 2 12.011 4.000 6.496 13 C | + -------------------------------------------------------- + SCF tolerance: 0.01000000 + SCF iterations: 50 + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 30.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -35.202064560147747 Ha + Free Energy (E-TS) : -35.206335247435526 Ha + PulayMixSC: Pulay iteration 1 residual: 0.96679E-02 + PulayMixSC: reached SCF residual of 0.96679E-02 after 1 iterations + | Number of electrons = 30.000000 + | GS Energy as E-(1/2)TS = -35.204199903791633 Ha + | Free Energy as E-TS = -35.206335247435526 Ha + |* Harris-Foulkes energy = -35.202064560147747 Ha + |* DFT total energy = -35.068257982177883 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.1385913738 -0.0000000021 0.0799389085 + force: 2 0.1385913528 -0.0000000021 -0.0799389006 + force: 3 -0.0000001061 0.0000001311 -0.1598205876 + force: 4 -0.1385913439 -0.0000000021 -0.0799389067 + force: 5 -0.1385913546 -0.0000000021 0.0799389084 + force: 6 -0.0000001061 0.0000001311 0.1598206053 + force: 7 0.0725401894 -0.0000000032 -0.0446206450 + force: 8 -0.0000037216 -0.0000009304 -0.0836180813 + force: 9 -0.0725400858 -0.0000000032 -0.0446206841 + force: 10 -0.0725400863 -0.0000000032 0.0446206939 + force: 11 -0.0000037227 -0.0000009304 0.0836180823 + force: 12 0.0725401730 -0.0000000032 0.0446206429 + + force: Maximum force : 0.15982061(Ha/a0) on atom 6 in z direction + force: Force Residual: 0.12795594 Ha/a0 + force: Total stress: -6.75548210 11.18670233 -6.67715096 GPa + force: Average pressure: 0.74864357 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.35202E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 2047.494 MB + + Total run time was: 271.101 seconds diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion new file mode 100644 index 000000000..f02fe9759 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion @@ -0,0 +1,3371 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/09 at 18:32 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 2 zetas + Radii: 6.73 3.14 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 3 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 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0.00002278381 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 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-0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + From b03f4d98102d539f2711152e157de1e9ff75e253 Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 13 Feb 2024 17:50:07 +0100 Subject: [PATCH 066/249] add another EXX test with SZP for benzene --- .../C_PBE_SZP_CQ.ion | 3983 +++++++++++++++++ .../Conquest_coord | 16 + .../Conquest_input | 38 + .../Conquest_out.ref | 135 + .../H_PBE_SZP_CQ.ion | 3055 +++++++++++++ 5 files changed, 7227 insertions(+) create mode 100644 benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/C_PBE_SZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_coord create mode 100644 benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input create mode 100644 benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_out.ref create mode 100644 benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/H_PBE_SZP_CQ.ion diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/C_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..b9821a238 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/13 at 17:40 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 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0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 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1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 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1.07709228153 -0.36613456131 + 1.08715856453 -0.36844557794 + 1.09722484754 -0.36242303319 + 1.10729113054 -0.34916212861 + 1.11735741355 -0.32980740578 + 1.12742369655 -0.30553016041 + 1.13748997956 -0.27750615798 + 1.14755626256 -0.24689397276 + 1.15762254557 -0.21481436734 + 1.16768882857 -0.18233104406 + 1.17775511158 -0.15043315440 + 1.18782139458 -0.12001973830 + 1.19788767759 -0.09188641892 + 1.20795396059 -0.06671417375 + 1.21802024360 -0.04506276964 + 1.22808652660 -0.02736810504 + 1.23815280961 -0.01391918434 + 1.24821909261 -0.00496983242 + 1.25828537562 -0.00065815123 + 1.26835165862 0.00016744509 + 1.27841794163 0.00000000000 +# Vna:_______________ + 625 0.01001143727 6.24713685416 # npts, delta, cutoff + 0.00000000000 -3.74552761688 + 0.01001143727 -3.74509180016 + 0.02002287453 -3.74378488309 + 0.03003431180 -3.74160847928 + 0.04004574907 -3.73856526856 + 0.05005718633 -3.73465898744 + 0.06006862360 -3.72989441435 + 0.07008006086 -3.72427735098 + 0.08009149813 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0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_coord b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_coord new file mode 100644 index 000000000..1ec35a695 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_coord @@ -0,0 +1,16 @@ + 18.897261245651 0.000000000000 0.000000000000 + 0.000000000000 11.338356747390 0.000000000000 + 0.000000000000 0.000000000000 18.897261245651 + 12 C H + 0.3787565515 0.5000001426 0.4300001226 1 T T T + 0.3787565515 0.5000001426 0.5700001625 1 T T T + 0.5000001426 0.5000001426 0.6400001825 1 T T T + 0.6212437337 0.5000001426 0.5700001625 1 T T T + 0.6212437337 0.5000001426 0.4300001226 1 T T T + 0.5000001426 0.5000001426 0.3600001027 1 T T T + 0.2844463581 0.5000001426 0.6244501781 2 T T T + 0.5000001426 0.5000001426 0.7489002136 2 T T T + 0.7155539270 0.5000001426 0.6244501781 2 T T T + 0.7155539270 0.5000001426 0.3755501071 2 T T T + 0.5000001426 0.5000001426 0.2511000716 2 T T T + 0.2844463593 0.5000001426 0.3755501078 2 T T T diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input new file mode 100644 index 000000000..61431bfd1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input @@ -0,0 +1,38 @@ +IO.Title isolated C6H6 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 1 +IO.WriteOutToFile T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-2 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.6 +EXX.Scheme 1 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZP_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_out.ref b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_out.ref new file mode 100644 index 000000000..84f5fe732 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_out.ref @@ -0,0 +1,135 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + +WARNING: Functional in input file differs to pseudopotential but proceeding: 201 101 + + + Simulation cell dimensions: 18.8973 a0 x 11.3384 a0 x 18.8973 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 7.1575 5.6692 8.1258 1 + 2 7.1575 5.6692 10.7714 1 + 3 9.4486 5.6692 12.0943 1 + 4 11.7398 5.6692 10.7714 1 + 5 11.7398 5.6692 8.1258 1 + 6 9.4486 5.6692 6.8030 1 + 7 5.3753 5.6692 11.8004 2 + 8 9.4486 5.6692 14.1522 2 + 9 13.5220 5.6692 11.8004 2 + 10 13.5220 5.6692 7.0969 2 + 11 9.4486 5.6692 4.7451 2 + 12 5.3753 5.6692 7.0969 2 + + Default k-point sampling of Gamma point only + All 1 Kpoints in fractional coordinates: + 1 0.000000 0.000000 0.000000 1.000 + + This calculation includes non-local pseudopotentials, + with a maximum core radius of 6.72726398 + + This job was run on 2024/02/13 at 17:42 +0100 + Code was compiled on 2023/12/01 at 15:01 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-167-gddc9e439 + + Job title: isolated C6H6 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + Using Fermi-Dirac smearing + + Integration grid size: 96 x 60 x 96 + + Integration grid spacing: 0.197 a0 x 0.189 a0 x 0.197 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.086 4 H | + | 2 12.011 4.000 6.496 9 C | + -------------------------------------------------------- + SCF tolerance: 0.01000000 + SCF iterations: 50 + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + set_atom_dens: In set_atomic_density, electrons : 30.000000000000 + PulayMixSC: Starting Pulay mixing, A_up = 0.500 A_dn = 0.500 + PulayMixSC: Spin non-polarised calculation. + Harris-Foulkes Energy : -35.023401126219227 Ha + Free Energy (E-TS) : -35.027728454246770 Ha + PulayMixSC: Pulay iteration 1 residual: 0.89186E-02 + PulayMixSC: reached SCF residual of 0.89186E-02 after 1 iterations + | Number of electrons = 30.000000 + | GS Energy as E-(1/2)TS = -35.025564790232998 Ha + | Free Energy as E-TS = -35.027728454246770 Ha + |* Harris-Foulkes energy = -35.023401126219227 Ha + |* DFT total energy = -34.925187220063577 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.1389219568 0.0000000016 0.0801333409 + force: 2 0.1389219410 0.0000000016 -0.0801333398 + force: 3 -0.0000000128 0.0000000930 -0.1602534887 + force: 4 -0.1389219434 0.0000000016 -0.0801333465 + force: 5 -0.1389219486 0.0000000016 0.0801333414 + force: 6 -0.0000000127 0.0000000930 0.1602534966 + force: 7 0.1833789566 -0.0000000035 -0.1085875785 + force: 8 -0.0000033996 -0.0000008259 -0.2118217135 + force: 9 -0.1833788284 -0.0000000035 -0.1085876127 + force: 10 -0.1833788299 -0.0000000035 0.1085876301 + force: 11 -0.0000034010 -0.0000008259 0.2118217208 + force: 12 0.1833789427 -0.0000000035 0.1085875842 + + force: Maximum force : 0.21182172(Ha/a0) on atom 11 in z direction + force: Force Residual: 0.18833884 Ha/a0 + force: Total stress: -7.52780366 9.87307493 -7.45480733 GPa + force: Average pressure: 1.70317868 GPa + + get_E_and_F: Change in energy during last step of electronic optimisation: -0.35023E+02 + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 2047.177 MB + + Total run time was: 107.266 seconds diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/H_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/H_PBE_SZP_CQ.ion new file mode 100644 index 000000000..036660027 --- /dev/null +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/H_PBE_SZP_CQ.ion @@ -0,0 +1,3055 @@ + + + Git Branch: f-exx-opt; tag, hash: v1.2-169-g41cf7e2b + Date generated : 2024/02/13 at 17:39 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 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6.59712345622 0.00030505320 + 6.60713426572 0.00028072066 + 6.61714507521 0.00025654067 + 6.62715588470 0.00023251160 + 6.63716669420 0.00020863188 + 6.64717750369 0.00018489992 + 6.65718831319 0.00016131414 + 6.66719912268 0.00013787300 + 6.67720993217 0.00011457497 + 6.68722074167 0.00009141853 + 6.69723155116 0.00006840218 + 6.70724236065 0.00004552444 + 6.71725317015 0.00002278381 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 -0.48767763400 + 0.76125632626 -0.39622591782 + 0.77127285687 -0.31115905911 + 0.78128938748 -0.23329170740 + 0.79130591809 -0.16323233794 + 0.80132244870 -0.10138618439 + 0.81133897931 -0.04796168674 + 0.82135550992 -0.00298020040 + 0.83137204052 0.03371134049 + 0.84138857113 0.06242515296 + 0.85140510174 0.08361511537 + 0.86142163235 0.09785747224 + 0.87143816296 0.10583016929 + 0.88145469357 0.10829126673 + 0.89147122418 0.10605688275 + 0.90148775479 0.09997911474 + 0.91150428539 0.09092437351 + 0.92152081600 0.07975254524 + 0.93153734661 0.06729736867 + 0.94155387722 0.05434838106 + 0.95157040783 0.04163474624 + 0.96158693844 0.02981123369 + 0.97160346905 0.01944656620 + 0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 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0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 -20.18961861681 + 0.26158757895 -19.32593861696 + 0.27164863968 -18.68060734162 + 0.28170970041 -18.21361944775 + 0.29177076113 -17.88341479028 + 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6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + From 37b67925a1ea23131386ae2b768ac6efc5bd2394 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Fri, 16 Feb 2024 17:03:10 +0000 Subject: [PATCH 067/249] abort on errors and stick to minimum line lengths --- src/exx_kernel_default.f90 | 15 ++++++++------- src/system/system.kathleen.ucl.ac.uk.make | 14 +++++++------- 2 files changed, 15 insertions(+), 14 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index d771297a5..3ef219716 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1110,7 +1110,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !print*, 'i_in_prim', i_in_prim, 'nd1', nd1, 'ni', ni, 'np', np ! call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) - if(ia%nsup/=ahalo%ndimi(i_in_prim)) write(24,*) 'Error1: ',ia%nsup,ahalo%ndimi(i_in_prim) + if (ia%nsup/=ahalo%ndimi(i_in_prim)) cq_abort('Error1: ',ia%nsup,ahalo%ndimi(i_in_prim)) ! !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec ! @@ -1140,7 +1140,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_halodat(jb,kg,jseq,chalo%i_hbeg(jpart), & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & 'j',.true.,unit_exx_debug) - if(jb%nsup/=bndim2(nbkbeg+j-1)) write(24,*) 'Error2: ',jb%nsup,bndim2(nbkbeg+j-1) + if (jb%nsup/=bndim2(nbkbeg+j-1)) cq_abort('Error2: ',jb%nsup,bndim2(nbkbeg+j-1)) ! !!$ !!$ ****[ screening ]**** @@ -1159,11 +1159,12 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj','alloc') ! call start_timer(tmr_std_exx_accumul) - !$omp parallel do schedule(runtime) collapse(2) default(none) reduction(+: c) & - !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & - !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & - !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj, & - !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) + !$omp parallel do schedule(runtime) collapse(2) default(none) reduction(+: c) & + !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia, & + !$omp tmr_std_exx_matmult,ewald_pot,phi_i,exx_psolver,exx_pscheme,extent,dv, & + !$omp ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & + !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj,ncaddr,nsf3, & + !$omp exx_mat_elem,r,s,t) do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup diff --git a/src/system/system.kathleen.ucl.ac.uk.make b/src/system/system.kathleen.ucl.ac.uk.make index 2546b8552..ae8a383a0 100644 --- a/src/system/system.kathleen.ucl.ac.uk.make +++ b/src/system/system.kathleen.ucl.ac.uk.make @@ -13,7 +13,7 @@ OMPFLAGS= -fopenmp # Compilation flags # NB for gcc10 you need to add -fallow-argument-mismatch -COMPFLAGS= -xAVX -O3 -g $(OMPFLAGS) $(XC_COMPFLAGS) -I"${MKLROOT}/include" +COMPFLAGS= -O3 -g $(OMPFLAGS) $(XC_COMPFLAGS) -I"${MKLROOT}/include" COMPFLAGS_F77= $(COMPFLAGS) # Set BLAS and LAPACK libraries @@ -26,16 +26,16 @@ COMPFLAGS_F77= $(COMPFLAGS) # LibXC: choose between LibXC compatibility below or Conquest XC library # Conquest XC library -#XC_LIBRARY = CQ -#XC_LIB = -#XC_COMPFLAGS = +XC_LIBRARY = CQ +XC_LIB = +XC_COMPFLAGS = # LibXC compatibility # Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) # XC_LIBRARY = LibXC_v4 -XC_LIBRARY = LibXC_v5 -XC_LIB = -lxcf90 -lxc -XC_COMPFLAGS = -I/usr/local/include +#XC_LIBRARY = LibXC_v5 +#XC_LIB = -lxcf90 -lxc +#XC_COMPFLAGS = -I/usr/local/include # Set FFT library FFT_LIB=-lmkl_rt From 444a377edab1c79a0e284a3bba7428163d879a1c Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 7 Feb 2024 15:31:10 +0000 Subject: [PATCH 068/249] First attempt --- src/exx_kernel_default.f90 | 40 +++++++++++++++++++++++--------------- src/exx_memory.f90 | 11 ++++++++++- src/exx_types.f90 | 4 ++-- 3 files changed, 36 insertions(+), 19 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 3ef219716..ba24fcbca 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -992,6 +992,10 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & real(double), dimension(3) :: xyz_zero = zero real(double) :: dr,dv,K_val real(double) :: exx_mat_elem + + ! real(double), dimension(:), allocatable :: phi_i_1d_buffer + ! real(double), :: Ome_kj_reduced_1d_buffer((2*extent+1)*(2*extent+1)*(2*extent+1)) + real(double), pointer :: phi_i(:,:,:), Ome_kj_reduced(:,:,:) ! type(prim_atomic_data) :: ia !i_alpha type(neigh_atomic_data) :: jb !j_beta @@ -1115,6 +1119,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec ! if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i','alloc') + phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer ! call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) @@ -1156,7 +1161,8 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) ! - if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj','alloc') + if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') + Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer ! call start_timer(tmr_std_exx_accumul) !$omp parallel do schedule(runtime) collapse(2) default(none) reduction(+: c) & @@ -1192,21 +1198,23 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! do nsf3 = 1, ia%nsup ! - exx_mat_elem = zero - ! - do r = 1, 2*extent+1 - do s = 1, 2*extent+1 - do t = 1, 2*extent+1 - - exx_mat_elem = exx_mat_elem & - + phi_i(t,s,r,nsf3) & - * Ome_kj(t,s,r) - - end do - end do - end do - ! - c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + exx_mat_elem * dv + ! exx_mat_elem = zero + ! ! + ! do r = 1, 2*extent+1 + ! do s = 1, 2*extent+1 + ! do t = 1, 2*extent+1 + + ! exx_mat_elem = exx_mat_elem & + ! + phi_i(t,s,r,nsf3) & + ! * Ome_kj_reduced(t,s,r) * dv + + ! end do + ! end do + ! end do + ! ! + ! c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + exx_mat_elem + + c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv ! end do ! nsf3 = 1, ia%nsup ! diff --git a/src/exx_memory.f90 b/src/exx_memory.f90 index 0fc3c8877..48aa252e9 100644 --- a/src/exx_memory.f90 +++ b/src/exx_memory.f90 @@ -98,7 +98,7 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !!$ ! case('phi_i') ! allocate phi_i for primary atom - allocate(phi_i(2*extent+1,2*extent+1,2*extent+1,nsf1), STAT=stat) + allocate(phi_i_1d_buffer(nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1)), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to phi_i/exx !',stat) call reg_alloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) @@ -148,6 +148,15 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !write(unit,*) '\Ome_{k\gamma}_{j\beta} allocated' ! ! + case('Ome_kj_1d_buffer') ! allocate Ome_kj_1d_buffer + allocate(Ome_kj_1d_buffer((2*extent+1)*(2*extent+1)*(2*extent+1)), STAT=stat) + if(stat/=0) call cq_abort('Error allocating memory to Ome_kj_1d_buffer/exx !',stat) + call reg_alloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& + type_dbl,matrix,lun) + Ome_kj_1d_buffer = zero + !write(unit,*) '\Ome_{k\gamma}_{j\beta}_1d_buffer allocated' + ! + ! case('Phy_k')! allocate Phy_k allocate(Phy_k(2*extent+1,2*extent+1,2*extent+1,nsf1), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to Phy_k/exx !',stat) diff --git a/src/exx_types.f90 b/src/exx_types.f90 index 3a34979e2..2343bfbb4 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -55,13 +55,13 @@ module exx_types ! end type fftw1d ! PAOs on grid - real(double), dimension(:,:,:,:), allocatable :: phi_i + real(double), dimension(:), allocatable :: phi_i_1d_buffer real(double), dimension(:,:,:,:), allocatable :: phi_j real(double), dimension(:,:,:,:), allocatable :: phi_k real(double), dimension(:,:,:,:), allocatable :: phi_l ! Auxiliary densities and potentials - real(double), dimension(:,:,:), allocatable :: Ome_kj + real(double), dimension(:,:,:), allocatable :: Ome_kj_1d_buffer real(double), dimension(:,:,:,:), allocatable :: Phy_k From a324ddf709c32d96fd6d995f9383d3fd33e706ea Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 7 Feb 2024 15:39:27 +0000 Subject: [PATCH 069/249] Fixing references to phi_i and Ome_kj --- src/exx_memory.f90 | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/exx_memory.f90 b/src/exx_memory.f90 index 48aa252e9..f586f7677 100644 --- a/src/exx_memory.f90 +++ b/src/exx_memory.f90 @@ -21,7 +21,7 @@ module exx_memory use datatypes use exx_types, ONLY: phi_i, phi_j, phi_k, phi_l - use exx_types, ONLY: Phy_k, Ome_kj + use exx_types, ONLY: Phy_k, Ome_kj_1d_buffer use exx_types, ONLY: work_in_3d,work_out_3d @@ -102,7 +102,7 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) if(stat/=0) call cq_abort('Error allocating memory to phi_i/exx !',stat) call reg_alloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) - phi_i = zero + phi_i_1d_buffer = zero !write(*,*) '\phi_{i\alpha} allocated', shape(phi_i) ! ! @@ -148,7 +148,7 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !write(unit,*) '\Ome_{k\gamma}_{j\beta} allocated' ! ! - case('Ome_kj_1d_buffer') ! allocate Ome_kj_1d_buffer + case('Ome_kj_1d_buffer') ! allocate Ome_kj_1d_buffer allocate(Ome_kj_1d_buffer((2*extent+1)*(2*extent+1)*(2*extent+1)), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to Ome_kj_1d_buffer/exx !',stat) call reg_alloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& @@ -289,8 +289,8 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) call start_timer(tmr_std_exx_dealloc) select case (matrix) case('phi_i') - deallocate(phi_i,STAT=stat) - if(stat/=0) call cq_abort('Error deallocating memory to phi_i/exx !',stat) + deallocate(phi_i_1d_buffer,STAT=stat) + if(stat/=0) call cq_abort('Error deallocating memory to phi_i_1d_buffer/exx !',stat) call reg_dealloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) !write(*,*) '\phi_{i\alpha} deallocated' @@ -320,9 +320,9 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !write(*,*) '\phi_{l\delta} deallocated' ! ! - case('Ome_kj') - deallocate(Ome_kj,STAT=stat) - if(stat/=0) call cq_abort('Error deallocating memory to Ome_kj/exx !',stat) + case('Ome_kj_1d_buffer') + deallocate(Ome_kj_1d_buffer,STAT=stat) + if(stat/=0) call cq_abort('Error deallocating memory to Ome_kj_1d_buffer/exx !',stat) call reg_dealloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) !write(unit,*) '\Ome_{k\gamma}_{j\beta} deallocated' From 74df9999a8aa66966829a04ceba48e0eb52e085e Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 7 Feb 2024 15:48:14 +0000 Subject: [PATCH 070/249] Redefine phi_i and Ome_kj --- src/exx_types.f90 | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/exx_types.f90 b/src/exx_types.f90 index 2343bfbb4..05e41290d 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -56,12 +56,13 @@ module exx_types ! PAOs on grid real(double), dimension(:), allocatable :: phi_i_1d_buffer + real(double), dimension(:,:,:,:), allocatable :: phi_i real(double), dimension(:,:,:,:), allocatable :: phi_j real(double), dimension(:,:,:,:), allocatable :: phi_k real(double), dimension(:,:,:,:), allocatable :: phi_l ! Auxiliary densities and potentials - real(double), dimension(:,:,:), allocatable :: Ome_kj_1d_buffer + real(double), dimension(:), allocatable :: Ome_kj_1d_buffer real(double), dimension(:,:,:,:), allocatable :: Phy_k From 69e3efd4cc140da56fb5c1e5c97947e48148df22 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 7 Feb 2024 15:54:07 +0000 Subject: [PATCH 071/249] Fixing array declarations --- src/exx_kernel_default.f90 | 3 ++- src/exx_types.f90 | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index ba24fcbca..613f76f84 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -917,6 +917,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & use numbers, only: zero, one use matrix_module, only: matrix_halo, matrix_trans use global_module, only: area_exx + use GenBlas, only: dot ! use basic_types, only: primary_set use primary_module, only: bundle @@ -995,7 +996,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! real(double), dimension(:), allocatable :: phi_i_1d_buffer ! real(double), :: Ome_kj_reduced_1d_buffer((2*extent+1)*(2*extent+1)*(2*extent+1)) - real(double), pointer :: phi_i(:,:,:), Ome_kj_reduced(:,:,:) + real(double), pointer :: phi_i(:,:,:,:), Ome_kj_reduced(:,:,:) ! type(prim_atomic_data) :: ia !i_alpha type(neigh_atomic_data) :: jb !j_beta diff --git a/src/exx_types.f90 b/src/exx_types.f90 index 05e41290d..0fe33b18d 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -55,7 +55,7 @@ module exx_types ! end type fftw1d ! PAOs on grid - real(double), dimension(:), allocatable :: phi_i_1d_buffer + real(double), dimension(:), allocatable, target :: phi_i_1d_buffer real(double), dimension(:,:,:,:), allocatable :: phi_i real(double), dimension(:,:,:,:), allocatable :: phi_j real(double), dimension(:,:,:,:), allocatable :: phi_k From ece73a0fb442afb560ecebe49fd11c9c398934c6 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 7 Feb 2024 16:58:11 +0000 Subject: [PATCH 072/249] Cleaning up code --- src/exx_kernel_default.f90 | 16 ---------------- src/exx_memory.f90 | 20 ++++++++++++++++++-- src/exx_types.f90 | 10 +++++----- 3 files changed, 23 insertions(+), 23 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 613f76f84..7065e8f95 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1199,22 +1199,6 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! do nsf3 = 1, ia%nsup ! - ! exx_mat_elem = zero - ! ! - ! do r = 1, 2*extent+1 - ! do s = 1, 2*extent+1 - ! do t = 1, 2*extent+1 - - ! exx_mat_elem = exx_mat_elem & - ! + phi_i(t,s,r,nsf3) & - ! * Ome_kj_reduced(t,s,r) * dv - - ! end do - ! end do - ! end do - ! ! - ! c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + exx_mat_elem - c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv ! end do ! nsf3 = 1, ia%nsup diff --git a/src/exx_memory.f90 b/src/exx_memory.f90 index f586f7677..57bec0460 100644 --- a/src/exx_memory.f90 +++ b/src/exx_memory.f90 @@ -98,14 +98,22 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !!$ ! case('phi_i') ! allocate phi_i for primary atom - allocate(phi_i_1d_buffer(nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1)), STAT=stat) + allocate(phi_i(2*extent+1,2*extent+1,2*extent+1,nsf1), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to phi_i/exx !',stat) call reg_alloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) - phi_i_1d_buffer = zero + phi_i = zero !write(*,*) '\phi_{i\alpha} allocated', shape(phi_i) ! ! + case('phi_i_1d_buffer') ! allocate phi_i for primary atom + allocate(phi_i_1d_buffer(nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1)), STAT=stat) + if(stat/=0) call cq_abort('Error allocating memory to phi_i_1d_buffer/exx !',stat) + call reg_alloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& + type_dbl,matrix,lun) + phi_i_1d_buffer = zero + ! + ! case('phi_j') ! allocate phi_j for neighbour atom [Srange] allocate(phi_j(2*extent+1,2*extent+1,2*extent+1,nsf1), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to phi_j/exx !',stat) @@ -289,6 +297,14 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) call start_timer(tmr_std_exx_dealloc) select case (matrix) case('phi_i') + deallocate(phi_i,STAT=stat) + if(stat/=0) call cq_abort('Error deallocating memory to phi_i/exx !',stat) + call reg_dealloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& + type_dbl,matrix,lun) + !write(*,*) '\phi_{i\alpha} deallocated' + ! + ! + case('phi_i_1d_buffer') deallocate(phi_i_1d_buffer,STAT=stat) if(stat/=0) call cq_abort('Error deallocating memory to phi_i_1d_buffer/exx !',stat) call reg_dealloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& diff --git a/src/exx_types.f90 b/src/exx_types.f90 index 0fe33b18d..7593199a3 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -55,11 +55,11 @@ module exx_types ! end type fftw1d ! PAOs on grid - real(double), dimension(:), allocatable, target :: phi_i_1d_buffer - real(double), dimension(:,:,:,:), allocatable :: phi_i - real(double), dimension(:,:,:,:), allocatable :: phi_j - real(double), dimension(:,:,:,:), allocatable :: phi_k - real(double), dimension(:,:,:,:), allocatable :: phi_l + real(double), dimension(:,:,:,:), allocatable :: phi_i + real(double), dimension(:), allocatable, target :: phi_i_1d_buffer + real(double), dimension(:,:,:,:), allocatable :: phi_j + real(double), dimension(:,:,:,:), allocatable :: phi_k + real(double), dimension(:,:,:,:), allocatable :: phi_l ! Auxiliary densities and potentials real(double), dimension(:), allocatable :: Ome_kj_1d_buffer From 1f80cfdcf6a4c03c640666e038fdf1415037cbde Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 8 Feb 2024 12:23:19 +0000 Subject: [PATCH 073/249] allocate 1d buffers --- src/exx_kernel_default.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 7065e8f95..62f473718 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1119,7 +1119,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec ! - if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i','alloc') + if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer ! call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & From 90d0f79eebe95ec49ec4c41f89c6b1f3645e68e2 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 8 Feb 2024 12:36:35 +0000 Subject: [PATCH 074/249] calling correct deallocate and adding print statements --- src/exx_kernel_default.f90 | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 62f473718..fe7bf09ee 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1120,10 +1120,13 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec ! if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') + print *, "Allocated phi_i_1d_buffer" phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer + print *, "pointed phi_i at phi_i_1d_buffer"^ ! call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & - ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) + ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) + print *, "populated phi_i" ! !print*, size(chalo%i_h2d), shape(chalo%i_h2d) ! @@ -1202,6 +1205,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv ! end do ! nsf3 = 1, ia%nsup + print *, nsf1, nsf2, "calculated c" ! end do ! nsf2 = 1, jb%nsup end do ! nsf1 = 1, kg%nsup @@ -1209,7 +1213,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! call stop_timer(tmr_std_exx_accumul,.true.) ! - if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj','dealloc') + if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','dealloc') if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') ! end if ! ( ncbeg /=0 ) @@ -1226,7 +1230,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ ****[ i end loop ]**** !!$ ! - if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i','dealloc') + if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','dealloc') ! end do ! End of i = 1, at%n_hnab(k_in_halo) ! From a4e986c51997ad0e20894d219ea828610f1ead8d Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 8 Feb 2024 12:37:26 +0000 Subject: [PATCH 075/249] Remving typo --- src/exx_kernel_default.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index fe7bf09ee..4b3380f02 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1122,7 +1122,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') print *, "Allocated phi_i_1d_buffer" phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer - print *, "pointed phi_i at phi_i_1d_buffer"^ + print *, "pointed phi_i at phi_i_1d_buffer" ! call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) From 9792a66fb8e628d810f98ce5ad1d1cd7c0560a7d Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 8 Feb 2024 14:05:51 +0000 Subject: [PATCH 076/249] Make Ome_kj_reduced firstprivate --- src/exx_kernel_default.f90 | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 4b3380f02..0b6b41d45 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1169,12 +1169,12 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer ! call start_timer(tmr_std_exx_accumul) - !$omp parallel do schedule(runtime) collapse(2) default(none) reduction(+: c) & - !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia, & - !$omp tmr_std_exx_matmult,ewald_pot,phi_i,exx_psolver,exx_pscheme,extent,dv, & - !$omp ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & - !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj,ncaddr,nsf3, & - !$omp exx_mat_elem,r,s,t) + !$omp parallel do schedule(runtime) collapse(2) default(none) reduction(+: c) & + !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & + !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & + !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge, & + !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) & + !$omp firstprivate(Ome_kj) do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup From f3aab62e35b9de8474abc3197b2725cbc12fdee7 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 8 Feb 2024 14:08:30 +0000 Subject: [PATCH 077/249] Removing print statements --- src/exx_kernel_default.f90 | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 0b6b41d45..eb2ed0028 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1120,13 +1120,10 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec ! if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') - print *, "Allocated phi_i_1d_buffer" phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer - print *, "pointed phi_i at phi_i_1d_buffer" ! call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) - print *, "populated phi_i" ! !print*, size(chalo%i_h2d), shape(chalo%i_h2d) ! @@ -1205,7 +1202,6 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv ! end do ! nsf3 = 1, ia%nsup - print *, nsf1, nsf2, "calculated c" ! end do ! nsf2 = 1, jb%nsup end do ! nsf1 = 1, kg%nsup From 8376f5c421ebc1c188ecc6cfa10c8c174848a5e8 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 8 Feb 2024 15:08:20 +0000 Subject: [PATCH 078/249] point inside parallel region --- src/exx_kernel_default.f90 | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index eb2ed0028..5e910aa12 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1166,12 +1166,14 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer ! call start_timer(tmr_std_exx_accumul) - !$omp parallel do schedule(runtime) collapse(2) default(none) reduction(+: c) & + !$omp parallel default(none) reduction(+: c) & !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & - !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge, & + !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_reduced_1d_buffer, & !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) & !$omp firstprivate(Ome_kj) + Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer + !$omp do schedule(runtime) collapse(2) do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup @@ -1205,7 +1207,9 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end do ! nsf2 = 1, jb%nsup end do ! nsf1 = 1, kg%nsup - !$omp end parallel do + !$omp end do + !$omp end parallel + call stop_timer(tmr_std_exx_accumul,.true.) ! call stop_timer(tmr_std_exx_accumul,.true.) ! From dabf0aff5071e6067c680f7e6096ebffa43661e4 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Fri, 9 Feb 2024 13:07:49 +0000 Subject: [PATCH 079/249] Fixing broken stuff after rebase --- src/exx_kernel_default.f90 | 15 ++++++--------- src/exx_memory.f90 | 11 +---------- 2 files changed, 7 insertions(+), 19 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 5e910aa12..8c740974d 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -344,7 +344,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! if ( scheme == 1 ) then call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj','alloc') + call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj_1d_buffer','alloc') ! end if ! @@ -799,7 +799,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! if ( scheme == 1 ) then call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj','dealloc') + call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj_1d_buffer','dealloc') ! end if ! @@ -937,7 +937,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & unit_exx_debug ! use exx_types, only: phi_i, phi_j, phi_k, phi_l, & - Phy_k, Ome_kj, & + Phy_k, Ome_kj_1d_buffer, & work_in_3d, work_out_3d use exx_types, only: exx_alloc ! @@ -993,10 +993,8 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & real(double), dimension(3) :: xyz_zero = zero real(double) :: dr,dv,K_val real(double) :: exx_mat_elem - - ! real(double), dimension(:), allocatable :: phi_i_1d_buffer - ! real(double), :: Ome_kj_reduced_1d_buffer((2*extent+1)*(2*extent+1)*(2*extent+1)) - real(double), pointer :: phi_i(:,:,:,:), Ome_kj_reduced(:,:,:) + ! + real(double), pointer :: phi_i(:,:,:,:), Ome_kj(:,:,:) ! type(prim_atomic_data) :: ia !i_alpha type(neigh_atomic_data) :: jb !j_beta @@ -1163,13 +1161,12 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') - Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer ! call start_timer(tmr_std_exx_accumul) !$omp parallel default(none) reduction(+: c) & !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & - !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_reduced_1d_buffer, & + !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer, & !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) & !$omp firstprivate(Ome_kj) Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer diff --git a/src/exx_memory.f90 b/src/exx_memory.f90 index 57bec0460..f07d93083 100644 --- a/src/exx_memory.f90 +++ b/src/exx_memory.f90 @@ -147,15 +147,6 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !!$ !!$ ! - case('Ome_kj') ! allocate Ome_kj - allocate(Ome_kj(2*extent+1,2*extent+1,2*extent+1), STAT=stat) - if(stat/=0) call cq_abort('Error allocating memory to Ome_kj/exx !',stat) - call reg_alloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& - type_dbl,matrix,lun) - Ome_kj = zero - !write(unit,*) '\Ome_{k\gamma}_{j\beta} allocated' - ! - ! case('Ome_kj_1d_buffer') ! allocate Ome_kj_1d_buffer allocate(Ome_kj_1d_buffer((2*extent+1)*(2*extent+1)*(2*extent+1)), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to Ome_kj_1d_buffer/exx !',stat) @@ -341,7 +332,7 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) if(stat/=0) call cq_abort('Error deallocating memory to Ome_kj_1d_buffer/exx !',stat) call reg_dealloc_mem(area_exx,(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) - !write(unit,*) '\Ome_{k\gamma}_{j\beta} deallocated' + !write(unit,*) '\Ome_{k\gamma}_{j\beta}_1d_buffer deallocated' case('Phy_k') deallocate(Phy_k, STAT=stat) From cfa1b96b0b4486243206b7d7bbba1710247de9c5 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Fri, 9 Feb 2024 13:13:56 +0000 Subject: [PATCH 080/249] Fix broken phi_i allocation --- src/exx_kernel_default.f90 | 2 +- src/exx_memory.f90 | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 8c740974d..3a6e31625 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -936,7 +936,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & exx_psolver, exx_pscheme, & unit_exx_debug ! - use exx_types, only: phi_i, phi_j, phi_k, phi_l, & + use exx_types, only: phi_i_1d_buffer, phi_j, phi_k, phi_l, & Phy_k, Ome_kj_1d_buffer, & work_in_3d, work_out_3d use exx_types, only: exx_alloc diff --git a/src/exx_memory.f90 b/src/exx_memory.f90 index f07d93083..51df63ddf 100644 --- a/src/exx_memory.f90 +++ b/src/exx_memory.f90 @@ -20,7 +20,7 @@ module exx_memory use datatypes - use exx_types, ONLY: phi_i, phi_j, phi_k, phi_l + use exx_types, ONLY: phi_i, phi_i_1d_buffer, phi_j, phi_k, phi_l use exx_types, ONLY: Phy_k, Ome_kj_1d_buffer From 6791e7e5301ee254d79d9eecdb689097be775364 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Fri, 9 Feb 2024 13:52:38 +0000 Subject: [PATCH 081/249] make Ome_kj_1d_buffer a target --- src/exx_types.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/exx_types.f90 b/src/exx_types.f90 index 7593199a3..2f77bbbc4 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -62,8 +62,8 @@ module exx_types real(double), dimension(:,:,:,:), allocatable :: phi_l ! Auxiliary densities and potentials - real(double), dimension(:), allocatable :: Ome_kj_1d_buffer - real(double), dimension(:,:,:,:), allocatable :: Phy_k + real(double), dimension(:), allocatable, target :: Ome_kj_1d_buffer + real(double), dimension(:,:,:,:), allocatable :: Phy_k From a241c36c9956f4404741236651e3e6605b806e48 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 12 Feb 2024 11:02:27 +0000 Subject: [PATCH 082/249] Remove extra stop_timer for tmr_std_exx_accumul --- src/exx_kernel_default.f90 | 1 - 1 file changed, 1 deletion(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 3a6e31625..184380b1c 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1206,7 +1206,6 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do ! nsf1 = 1, kg%nsup !$omp end do !$omp end parallel - call stop_timer(tmr_std_exx_accumul,.true.) ! call stop_timer(tmr_std_exx_accumul,.true.) ! From 7eb8dd852192696b502c8fabfdaa6f5f43436779 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 12 Feb 2024 15:26:11 +0000 Subject: [PATCH 083/249] Making Ome_kj private --- src/exx_kernel_default.f90 | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 184380b1c..fb46e230c 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1164,11 +1164,11 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! call start_timer(tmr_std_exx_accumul) !$omp parallel default(none) reduction(+: c) & - !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia,tmr_std_exx_matmult,ewald_pot,phi_i, & - !$omp exx_psolver,exx_pscheme,extent,dv,ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & - !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer, & + !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia, & + !$omp tmr_std_exx_matmult,ewald_pot,phi_i,exx_psolver,exx_pscheme,extent,dv, & + !$omp ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & + !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj, & !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) & - !$omp firstprivate(Ome_kj) Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer !$omp do schedule(runtime) collapse(2) do nsf1 = 1, kg%nsup @@ -1198,7 +1198,8 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! do nsf3 = 1, ia%nsup ! - c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv + c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) & + + dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv ! end do ! nsf3 = 1, ia%nsup ! From cee9e0fd95067d75638f6d2a39745cc0f04c80a2 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 13 Feb 2024 13:16:00 +0000 Subject: [PATCH 084/249] remove trailing & --- src/exx_kernel_default.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index fb46e230c..9ea194278 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1163,12 +1163,12 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') ! call start_timer(tmr_std_exx_accumul) - !$omp parallel default(none) reduction(+: c) & + !$omp parallel default(none) reduction(+: c) & !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia, & !$omp tmr_std_exx_matmult,ewald_pot,phi_i,exx_psolver,exx_pscheme,extent,dv, & !$omp ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj, & - !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) & + !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer !$omp do schedule(runtime) collapse(2) do nsf1 = 1, kg%nsup From a076735a8dbd04be1349d36fa58a3b15c8519d3c Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Mon, 19 Feb 2024 09:53:47 +0000 Subject: [PATCH 085/249] Test ompGemm_m in main workflow --- .github/workflows/makefile.yml | 2 -- 1 file changed, 2 deletions(-) diff --git a/.github/workflows/makefile.yml b/.github/workflows/makefile.yml index f39a88716..5ac4c8ecf 100644 --- a/.github/workflows/makefile.yml +++ b/.github/workflows/makefile.yml @@ -70,8 +70,6 @@ jobs: multiply_kernel: ompDojk - test_all_multiply_kernels: false multiply_kernel: ompGemm - - test_all_multiply_kernels: false - multiply_kernel: ompGemm_m steps: - uses: actions/checkout@v3 From 71e7c1e2982f6152b9e31eacc3922eebf39809bf Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 19 Feb 2024 15:56:20 +0000 Subject: [PATCH 086/249] Add missing 'call' to cq_abort --- src/exx_kernel_default.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 861b63fe2..fca27c609 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1117,7 +1117,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !print*, 'i_in_prim', i_in_prim, 'nd1', nd1, 'ni', ni, 'np', np ! call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) - if (ia%nsup/=ahalo%ndimi(i_in_prim)) cq_abort('Error1: ',ia%nsup,ahalo%ndimi(i_in_prim)) + if (ia%nsup/=ahalo%ndimi(i_in_prim)) call cq_abort('Error1: ',ia%nsup,ahalo%ndimi(i_in_prim)) ! !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec ! @@ -1148,7 +1148,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_halodat(jb,kg,jseq,chalo%i_hbeg(jpart), & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & 'j',.true.,unit_exx_debug) - if (jb%nsup/=bndim2(nbkbeg+j-1)) cq_abort('Error2: ',jb%nsup,bndim2(nbkbeg+j-1)) + if (jb%nsup/=bndim2(nbkbeg+j-1)) call cq_abort('Error2: ',jb%nsup,bndim2(nbkbeg+j-1)) ! !!$ !!$ ****[ screening ]**** From 38ace69d8699c089aff2334895447686814ccde2 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 6 Feb 2024 17:23:46 +0000 Subject: [PATCH 087/249] Thread xyz loops --- src/exx_evalpao.f90 | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/src/exx_evalpao.f90 b/src/exx_evalpao.f90 index 768c3eeb4..94e9e9bef 100644 --- a/src/exx_evalpao.f90 +++ b/src/exx_evalpao.f90 @@ -60,7 +60,7 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i real(double) :: grid_spacing real(double) :: x, y, z, r real(double) :: int, n, rest - real(double) :: xyz_delta(3) + real(double) :: xyz_delta(3), xyz_offset(3) integer :: count1, nsf1 integer :: ierr, stat @@ -155,19 +155,21 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i pz = pz -ijk(3)+1 end if overlap_box !print*, + xyz_offset = xyz + rst + !$omp parallel do collapse(3) schedule(runtime) default(none) & + !$omp shared(mx,my,mz,px,py,pz,grid_spacing,xyz_offset,pao,spec,phi_on_grid,i_dummy,exx_cartesian) & + !$omp private(nx,ny,nz,x,y,z,count,l1,acz,m1,pao_val) grid_x_loop: do nx = mx, px - x = xyz(1) + real(nx,double)*grid_spacing + rst(1) - grid_y_loop: do ny = my, py - y = xyz(2) + real(ny,double)*grid_spacing + rst(2) - grid_z_loop: do nz = mz, pz - z = xyz(3) + real(nz,double)*grid_spacing + rst(3) + x = nx*grid_spacing + xyz_offset(1) + y = ny*grid_spacing + xyz_offset(2) + z = nz*grid_spacing + xyz_offset(3) !norm = sqrt((x-xyz(1))**2+(y-xyz(2))**2+(z-xyz(3))**2) !if (norm <= r_h) then - r = sqrt(x*x+y*y+z*z) + !r = sqrt(x*x+y*y+z*z) !if(r < very_small) then ! r = zero !end if @@ -182,7 +184,7 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i magn_loop: do m1 = -l1, l1 pao_val = zero - y_val = zero + !y_val = zero call evaluate_pao(i_dummy,spec,l1,acz,m1,x,y,z,pao_val,exx_cartesian) From 70b1539083b93428df45e1d73c19a80585b72ae5 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 7 Feb 2024 09:45:25 +0000 Subject: [PATCH 088/249] Ending parallel do --- src/exx_evalpao.f90 | 1 + 1 file changed, 1 insertion(+) diff --git a/src/exx_evalpao.f90 b/src/exx_evalpao.f90 index 94e9e9bef..21b23d695 100644 --- a/src/exx_evalpao.f90 +++ b/src/exx_evalpao.f90 @@ -200,6 +200,7 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i end do grid_z_loop end do grid_y_loop end do grid_x_loop + !$omp end parallel do end if From ffc30254e73c0af2ad57772fb450e558aca880ee Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 7 Feb 2024 11:05:18 +0000 Subject: [PATCH 089/249] Adding missing omp variables --- src/exx_evalpao.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/exx_evalpao.f90 b/src/exx_evalpao.f90 index 21b23d695..ccf7d6cd2 100644 --- a/src/exx_evalpao.f90 +++ b/src/exx_evalpao.f90 @@ -157,8 +157,8 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i !print*, xyz_offset = xyz + rst !$omp parallel do collapse(3) schedule(runtime) default(none) & - !$omp shared(mx,my,mz,px,py,pz,grid_spacing,xyz_offset,pao,spec,phi_on_grid,i_dummy,exx_cartesian) & - !$omp private(nx,ny,nz,x,y,z,count,l1,acz,m1,pao_val) + !$omp shared(mx,my,mz,px,py,pz,grid_spacing,xyz_offset,pao,spec,phi_on_grid,i_dummy,exx_cartesian,extent) & + !$omp private(nx,ny,nz,x,y,z,count1,l1,acz,m1,pao_val) grid_x_loop: do nx = mx, px grid_y_loop: do ny = my, py grid_z_loop: do nz = mz, pz From 3dfeabf8262434cc84e2195e9ac31074f4f1fff3 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 12 Feb 2024 09:44:38 +0000 Subject: [PATCH 090/249] Removing unnecessary zeroing of arrays --- src/exx_evalpao.f90 | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/src/exx_evalpao.f90 b/src/exx_evalpao.f90 index ccf7d6cd2..f1f5ee24c 100644 --- a/src/exx_evalpao.f90 +++ b/src/exx_evalpao.f90 @@ -182,10 +182,7 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i zeta_loop: do acz = 1, pao(spec)%angmom(l1)%n_zeta_in_angmom magn_loop: do m1 = -l1, l1 - - pao_val = zero - !y_val = zero - + call evaluate_pao(i_dummy,spec,l1,acz,m1,x,y,z,pao_val,exx_cartesian) ! Put pao_val directly into phi_on_grid From be386f1caa172fa8b8af8a7e502768223e4d68ec Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 12 Feb 2024 09:47:16 +0000 Subject: [PATCH 091/249] Only zeroing if needed --- src/ol_ang_coeff_subs.f90 | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/ol_ang_coeff_subs.f90 b/src/ol_ang_coeff_subs.f90 index 57424d799..04dc44318 100644 --- a/src/ol_ang_coeff_subs.f90 +++ b/src/ol_ang_coeff_subs.f90 @@ -881,7 +881,6 @@ subroutine evaluate_pao(i_vector,sp,l,nz,m,x,y,z,pao_val,system) ! j = floor(r/del_r) + 1 ! - pao_val = zero if( j+1 <= npts ) then rr = real(j,double)*del_r a = (rr - r)/del_r @@ -893,6 +892,8 @@ subroutine evaluate_pao(i_vector,sp,l,nz,m,x,y,z,pao_val,system) r3 = pao(sp)%angmom(l)%zeta(nz)%table2(j) r4 = pao(sp)%angmom(l)%zeta(nz)%table2(j+1) pao_val = a*r1 + b*r2 + c*r3 + d*r4 + else + pao_val = zero end if ! if ( .not. cartesian ) then ! if want to work in Polar coordinates From 0e3bf8c8b9fb8a5f4702c76d11c7ce403931efa7 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 21 Feb 2024 10:16:19 +0000 Subject: [PATCH 092/249] cleaning up comments and max memory allocations --- src/exx_evalpao.f90 | 18 ++++-------------- src/exx_kernel_default.f90 | 5 +++-- src/exx_memory.f90 | 5 +++-- src/exx_poisson.f90 | 2 +- 4 files changed, 11 insertions(+), 19 deletions(-) diff --git a/src/exx_evalpao.f90 b/src/exx_evalpao.f90 index f1f5ee24c..5b2cd633c 100644 --- a/src/exx_evalpao.f90 +++ b/src/exx_evalpao.f90 @@ -154,10 +154,11 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i py = py -ijk(2)+1 pz = pz -ijk(3)+1 end if overlap_box - !print*, xyz_offset = xyz + rst - !$omp parallel do collapse(3) schedule(runtime) default(none) & - !$omp shared(mx,my,mz,px,py,pz,grid_spacing,xyz_offset,pao,spec,phi_on_grid,i_dummy,exx_cartesian,extent) & + + !$omp parallel do collapse(3) schedule(runtime) default(none) & + !$omp shared(mx,my,mz,px,py,pz,grid_spacing,xyz_offset,pao, & + !$omp spec,phi_on_grid,i_dummy,exx_cartesian,extent) & !$omp private(nx,ny,nz,x,y,z,count1,l1,acz,m1,pao_val) grid_x_loop: do nx = mx, px grid_y_loop: do ny = my, py @@ -166,17 +167,7 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i y = ny*grid_spacing + xyz_offset(2) z = nz*grid_spacing + xyz_offset(3) - !norm = sqrt((x-xyz(1))**2+(y-xyz(2))**2+(z-xyz(3))**2) - !if (norm <= r_h) then - - !r = sqrt(x*x+y*y+z*z) - !if(r < very_small) then - ! r = zero - !end if - !print*, '1 cycle start' - count1 = 1 - !sfsum = zero angu_loop: do l1 = 0, pao(spec)%greatest_angmom zeta_loop: do acz = 1, pao(spec)%angmom(l1)%n_zeta_in_angmom @@ -188,7 +179,6 @@ subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_i ! Put pao_val directly into phi_on_grid ! (only for primitive PAOs and not for blips) phi_on_grid(nx+extent+1,ny+extent+1,nz+extent+1,count1) = pao_val - !print*, x, pao_val count1 = count1 + 1 end do magn_loop end do zeta_loop diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index fca27c609..b1f6b6c7f 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -344,7 +344,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! if ( scheme == 1 ) then call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','alloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj_1d_buffer','alloc') + call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') ! end if ! @@ -803,7 +803,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! if ( scheme == 1 ) then call exx_mem_alloc(extent,maxsuppfuncs,0,'Phy_k','dealloc') - call exx_mem_alloc(extent,maxsuppfuncs,maxsuppfuncs,'Ome_kj_1d_buffer','dealloc') + call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','dealloc') ! end if ! @@ -1244,6 +1244,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end do ! End of k = 1, ahalo%nh_part(kpart) ! + ! return end subroutine m_kern_exx_cri ! diff --git a/src/exx_memory.f90 b/src/exx_memory.f90 index 51df63ddf..907b69269 100644 --- a/src/exx_memory.f90 +++ b/src/exx_memory.f90 @@ -106,12 +106,13 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) !write(*,*) '\phi_{i\alpha} allocated', shape(phi_i) ! ! - case('phi_i_1d_buffer') ! allocate phi_i for primary atom + case('phi_i_1d_buffer') ! allocate phi_i_1d_buffer for primary atom allocate(phi_i_1d_buffer(nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1)), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to phi_i_1d_buffer/exx !',stat) call reg_alloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) phi_i_1d_buffer = zero + !write(*,*) '\phi_{i\alpha}_1d_buffer allocated', shape(phi_i_1d_buffer) ! ! case('phi_j') ! allocate phi_j for neighbour atom [Srange] @@ -300,7 +301,7 @@ subroutine exx_mem_alloc(extent,nsf1,nsf2,matrix,flag,unit,n_neigh,neigh) if(stat/=0) call cq_abort('Error deallocating memory to phi_i_1d_buffer/exx !',stat) call reg_dealloc_mem(area_exx,nsf1*(2*extent+1)*(2*extent+1)*(2*extent+1),& type_dbl,matrix,lun) - !write(*,*) '\phi_{i\alpha} deallocated' + !write(*,*) '\phi_{i\alpha}_1d_buffer deallocated' ! ! case('phi_j') diff --git a/src/exx_poisson.f90 b/src/exx_poisson.f90 index fcf34e30f..58eed2655 100644 --- a/src/exx_poisson.f90 +++ b/src/exx_poisson.f90 @@ -229,7 +229,7 @@ subroutine exx_v_on_grid(inode,extent,rho,potential,r_int,poisson,scheme,& case('fftw') ! setup[rho(r)] - fftwrho_arrayin = cmplx(rho,zero,double_cplx) + fftwrho_arrayin = cmplx(rho,zero,double_cplx) ! FFT_F[rho(r)] => rho(G) call fft3_exec_wrapper( fftwrho_arrayin, ng , +1 ) From 8ca82954e54680020243dbecdd51ad8b030b3509 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 21 Feb 2024 10:33:12 +0000 Subject: [PATCH 093/249] Adding new tmr_std_exx_nsup timer --- src/exx_kernel_default.f90 | 14 ++++++++------ src/exx_types.f90 | 1 + 2 files changed, 9 insertions(+), 6 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index b1f6b6c7f..57b636456 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -117,7 +117,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) use fft_interface_module, only: fft3_init_wrapper ! use exx_types, only: prim_atomic_data, neigh_atomic_data, store_eris, & - tmr_std_exx_evalpao, & + tmr_std_exx_evalpao, tmr_std_exx_nsup, & tmr_std_exx_setup, tmr_std_exx_barrier, & tmr_std_exx_fetch, tmr_std_exx_accumul, & tmr_std_exx_matmult, tmr_std_exx_poisson, & @@ -837,6 +837,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) tmr_std_exx_poisson%t_tot + & tmr_std_exx_matmult%t_tot + & tmr_std_exx_accumul%t_tot + & + tmr_std_exx_nsup%t_tot + & tmr_std_exx_allocat%t_tot + & tmr_std_exx_dealloc%t_tot + & tmr_std_exx_setup%t_tot + & @@ -853,7 +854,8 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) call print_timer(tmr_std_exx_evalpao,"exx_evalpao time:", unit_timers_write) call print_timer(tmr_std_exx_poisson,"exx_poisson time:", unit_timers_write) call print_timer(tmr_std_exx_matmult,"exx_matmult time:", unit_timers_write) - call print_timer(tmr_std_exx_accumul,"exx_accumul time:", unit_timers_write) + call print_timer(tmr_std_exx_accumul,"exx_accumul time:", unit_timers_write) + call print_timer(tmr_std_exx_nsup, "exx_nsup time:", unit_timers_write) call print_timer(tmr_std_exx_allocat,"exx_allocat time:", unit_timers_write) call print_timer(tmr_std_exx_dealloc,"exx_dealloc time:", unit_timers_write) call print_timer(tmr_std_exx_barrier,"exx_barrier time:", unit_timers_write) @@ -938,7 +940,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & grid_spacing, r_int, extent, ewald_charge, ewald_rho, ewald_pot,& pulay_radius, p_omega, p_ngauss, p_gauss, w_gauss, & exx_psolver, exx_pscheme, & - unit_exx_debug + unit_exx_debug, tmr_std_exx_nsup ! use exx_types, only: phi_i_1d_buffer, phi_j, phi_k, phi_l, & Phy_k, Ome_kj_1d_buffer, & @@ -1166,9 +1168,9 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') ! - call start_timer(tmr_std_exx_accumul) + call start_timer(tmr_std_exx_nsup) !$omp parallel default(none) reduction(+: c) & - !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_accumul,Phy_k,phi_j,phi_k,ncbeg,ia, & + !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_nsup,Phy_k,phi_j,phi_k,ncbeg,ia, & !$omp tmr_std_exx_matmult,ewald_pot,phi_i,exx_psolver,exx_pscheme,extent,dv, & !$omp ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj, & @@ -1212,7 +1214,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !$omp end do !$omp end parallel ! - call stop_timer(tmr_std_exx_accumul,.true.) + call stop_timer(tmr_std_exx_nsup,.true.) ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','dealloc') if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') diff --git a/src/exx_types.f90 b/src/exx_types.f90 index 2f77bbbc4..3aeecf7e4 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -124,6 +124,7 @@ module exx_types type(cq_timer), save :: tmr_std_exx_kernel type(cq_timer), save :: tmr_std_exx_fetch type(cq_timer), save :: tmr_std_exx_accumul + type(cq_timer), save :: tmr_std_exx_nsup type(cq_timer), save :: tmr_std_exx_matmult type(cq_timer), save :: tmr_std_exx_quadrat From 0018828f56257cae49acd4535852c07760b566fa Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Wed, 21 Feb 2024 16:03:52 +0000 Subject: [PATCH 094/249] Refactor index computations out of m_kern_min and m_kern_max Attempt to force vectorization of memory copies in m_kern_min. Needs cleanup. --- src/multiply_kernel_ompGemm_m.f90 | 216 ++++++++++++++++-------------- 1 file changed, 117 insertions(+), 99 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 92fd25157..39d180151 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -159,9 +159,8 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer(integ), intent(in) :: bndim2(:) ! Local variables integer :: jbnab2ch(mx_absb) ! Automatic array - integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq - integer :: i, nabeg, naend, i_in_prim, icad, j_in_halo, ncbeg, ncend - integer :: i_in_prim_prev, nd2_prev + integer :: i,j,k, k_in_halo, k_in_part + integer :: nbkbeg, nabeg, naend, i_in_prim, icad, j_in_halo, ncbeg, ncend integer :: tcbeg, tcend integer :: n1, n2, n3, nb_nd_kbeg integer :: nd1, nd2, nd3 @@ -185,50 +184,18 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Loop over atoms k in current A-halo partn do k = 1, ahalo%nh_part(kpart) - ! Compute indices. These indices only depend on k and kpart - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr(k_in_part) - 1 - nb_nd_kbeg = ib_nd_acc(k_in_part) - nd3 = ahalo%ndimj(k_in_halo) - - ! Precompute indices for parallel loop. These indices are starting indices - ! of slices to A, B and C. The ending indices are computed on the fly. - ! nd1_vector accumulates steps of size nd3 * ahalo%ndimi. This is used for indexing - ! the 1d vector storing the A matrix - ! nd2_vector accumulates steps of size nd3 * nd2. This is used for indexing - ! 1d vectors storing the B and C matrices - ! nd2_array accumulates steps of size nd2. This is used for indexing the - ! 2d arrays storing the B and C matrices - nd1_vector(1) = 0 - nd2_vector(1) = nb_nd_kbeg - nd2_array(1) = 1 - - do i = 2, at%n_hnab(k_in_halo) - i_in_prim_prev = at%i_prim(at%i_beg(k_in_halo) + i - 2) - nd1_vector(i) = nd1_vector(i-1) + nd3 * ahalo%ndimi(i_in_prim_prev) - end do - ! transcription of j from partition to C-halo labelling - copy_b: do j = 1, nbnab(k_in_part) - ! Also precompute jbnab2ch to be used later in the parallel loop. - jpart = ibpart(nbkbeg + j) + k_off - jseq = ibseq(nbkbeg + j) - jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart) + jseq - 1) - - if (j .gt. 1) then - nd2_prev = bndim2(nbkbeg + j - 1) - nd2_vector(j) = nd2_vector(j - 1) + nd3 * nd2_prev - nd2_array(j) = nd2_array(j - 1) + nd2_prev - end if - end do copy_b + call precompute_indices(jbnab2ch, nd1_vector, nd2_vector, nd2_array, & + nd3, nbkbeg, k_in_halo, k_in_part, nb_nd_kbeg, & + k, kpart, k_off, ahalo, chalo, at, & + ib_nd_acc, ibaddr, nbnab, ibpart, ibseq, bndim2) ! Create a pointer that re-indexes B as a 2D array for the dgemm call nd2 = bndim2(nbkbeg + nbnab(k_in_part)) nbend = nd2_vector(nbnab(k_in_part)) + nd3 * nd2 - 1 tbend = nd2_array(nbnab(k_in_part)) + nd2 - 1 - pointb(1:nd3, 1:tbend) => b(nb_nd_kbeg:nbend) + pointb(1:nd3, 1:tbend) => b(nd2_vector(1):nbend) ! Loop over primary-set A-neighbours of k !$omp do schedule(runtime) @@ -396,98 +363,149 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer(integ), intent(in) :: bndim2(:) ! Local variables integer :: jbnab2ch(mx_absb) - integer :: k, k_in_part, k_in_halo, nbkbeg, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, nbend, j_in_halo, ncbeg, ncend + integer :: i,j,k, k_in_halo, k_in_part, nbkbeg + integer :: nabeg, i_in_prim, icad, nbbeg, nbend, j_in_halo, ncbeg, ncend + integer :: n2beg, n2end integer :: n1, n2, n3, nb_nd_kbeg integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr - integer :: sofar, maxlen - integer :: maxnd1, maxnd2, maxnd3 - real(double), pointer, dimension(:,:) :: pointb, pointc + integer :: maxlen, maxnd1, maxnd2, maxnd3 + real(double), allocatable, dimension(:,:) :: tempb, tempc, tempa external :: dgemm ! OpenMP required indexing variables integer :: nd1_vector(at%mx_halo), nd2_vector(mx_absb), nd2_array(mx_absb) + integer :: nbaddr, ncaddr, sofar + maxnd1 = maxval(ahalo%ndimi) maxnd2 = maxval(bndim2) maxnd3 = maxval(ahalo%ndimj) maxlen = maxval(nbnab) * maxnd2 + allocate(tempb(maxnd3,maxlen), tempc(maxlen,maxnd1)) + !tempb = zero + !tempc = zero ! Loop over atoms k in current A-halo partn do k = 1, ahalo%nh_part(kpart) - ! Indices that depend on k - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr(k_in_part) - 1 - nb_nd_kbeg = ib_nd_acc(k_in_part) - nd3 = ahalo%ndimj(k_in_halo) - - ! for OpenMP sub-array indexing - nd1_vector(1) = 0 - do i = 2, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) - nd1_vector(i) = nd1_vector(i-1) + nd3 * ahalo%ndimi(i_in_prim) - end do - nd2_vector(1) = 0 - nd2_array(1) = 1 - do j = 2, nbnab(k_in_part) - nd2_vector(j) = nd2_vector(j-1) + nd3 * bndim2(nbkbeg+j-1) - nd2_array(j) = nd2_array(j-1) + bndim2(nbkbeg+j-1) - end do - ! transcription of j from partition to C-halo labelling - do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg+j) + k_off - jseq = ibseq(nbkbeg+j) - jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - end do - !$omp do schedule(runtime) + call precompute_indices(jbnab2ch, nd1_vector, nd2_vector, nd2_array, & + nd3, nbkbeg, k_in_halo, k_in_part, nb_nd_kbeg, & + k, kpart, k_off, ahalo, chalo, at, & + ib_nd_acc, ibaddr, nbnab, ibpart, ibseq, bndim2) + +!$omp do schedule(runtime) ! Loop over primary-set A-neighbours of k do i = 1, at%n_hnab(k_in_halo) i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) nd1 = ahalo%ndimi(i_in_prim) - nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) icad = (i_in_prim-1) * chalo%ni_in_halo - ! sofar = 0 + nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) + sofar = 0 ! Loop over B-neighbours of atom k - ! TODO: Remove this loop, map pointers using nd1_array, nd2_array, nd2_vector + do j = 1, nbnab(k_in_part) - nd2 = bndim2(nbkbeg + j) if (jbnab2ch(j) /= 0) then ncbeg = chalo%i_h2d(icad + jbnab2ch(j)) if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks + nd2 = bndim2(nbkbeg + j) + nbbeg = nd2_vector(j) - nbbeg = nb_nd_kbeg + nd2_vector(j) - nbend = nbbeg + (nd2 * nd3 - 1) - ncend = ncbeg + (nd1 * nd2 - 1) + ! nbend = nbbeg + nd3 * nd2 - 1 + ! ncend = ncbeg + nd1 * nd2 - 1 + ! n2beg = nd2_array(j) + ! n2end = nd2_array(j) + nd2 - 1 + ! tempb(1:nd3, n2beg:n2end) = reshape(b(nbbeg:nbend), [nd3, nd2], order=[2,1]) + ! tempc(n2beg:n2end, 1:nd1) = reshape(c(ncbeg:ncend), [nd2, nd1], order=[1,2]) + + do n2 = 1, nd2 + nbaddr = nbbeg + nd3 * (n2 - 1) + ncaddr = ncbeg + nd1 * (n2 - 1) + !$omp simd + do n3 = 1, nd3 + tempb(n3,sofar+n2) = b(nbaddr+n3-1) + end do + !$omp simd + do n1 = 1, nd1 + tempc(sofar+n2,n1) = c(ncaddr+n1-1) + end do + end do + sofar = sofar + nd2 - pointb(1:nd3, 1:nd2_array(j)) => b(nbbeg:nbend) - pointc(1:nd2_array(j), 1:nd1) => c(ncbeg:ncend) - - ! do n2 = 1, nd2 - ! nbaddr = nbbeg + nd3 * (n2 - 1) - ! ncaddr = ncbeg + nd1 * (n2 - 1) - ! do n3 = 1, nd3 - ! tempb(n3,sofar+n2) = b(nbaddr+n3-1) - ! end do - ! do n1 = 1, nd1 - ! tempc(sofar+n2,n1) = c(ncaddr+n1-1) - ! end do - ! end do - ! sofar = sofar + nd2 end if end if end do - !if (sofar > 0) then - ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc - call dgemm('n', 'n', nd3, nd1, sofar, one, pointb, & - maxnd3, pointc, maxlen, one, a(nabeg:), nd3) - !end if + if (sofar > 0) then + ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc + call dgemm('n', 'n', nd3, nd1, sofar, one, tempb, & + maxnd3, tempc, maxlen, one, a(nabeg:), nd3) + end if + end do -!$omp end do + !$omp end do end do !deallocate(tempb, tempc) return end subroutine m_kern_min !!***** + ! Precompute indices for parallel loop. These indices are starting indices + ! of slices to A, B and C. The ending indices are computed on the fly. + ! nd1_vector accumulates steps of size nd3 * ahalo%ndimi. This is used for indexing + ! the 1d vector storing the A matrix + ! nd2_vector accumulates steps of size nd3 * nd2. This is used for indexing + ! 1d vectors storing the B and C matrices + ! nd2_array accumulates steps of size nd2. This is used for indexing the + ! 2d arrays storing the B and C matrices + subroutine precompute_indices(jbnab2ch, nd1_vector, nd2_vector, nd2_array, & + nd3, nbkbeg, k_in_halo, k_in_part, nb_nd_kbeg, & + k, kpart, k_off, ahalo, chalo, at, & + ib_nd_acc, ibaddr, nbnab, ibpart, ibseq, bndim2) + + use datatypes + use matrix_module, only: matrix_halo, matrix_trans + + integer, intent(out) :: jbnab2ch(:), nd1_vector(:), nd2_vector(:), nd2_array(:) + integer, intent(out) :: nd3, nbkbeg, k_in_halo, nb_nd_kbeg + integer, intent(in) :: k, kpart, k_off + integer(integ), intent(in) :: ib_nd_acc(:) + integer(integ), intent(in) :: ibaddr(:) + integer(integ), intent(in) :: nbnab(:) + integer(integ), intent(in) :: ibpart(:) + integer(integ), intent(in) :: ibseq(:) + integer(integ), intent(in) :: bndim2(:) + type(matrix_halo), intent(in) :: ahalo, chalo + type(matrix_trans), intent(in) :: at + + integer :: i, j, nd2_prev, i_in_prim_prev + + ! Indices that depend on k + k_in_halo = ahalo%j_beg(kpart) + k - 1 + k_in_part = ahalo%j_seq(k_in_halo) + nbkbeg = ibaddr(k_in_part) - 1 + nb_nd_kbeg = ib_nd_acc(k_in_part) + nd3 = ahalo%ndimj(k_in_halo) + + nd1_vector(1) = 0 + nd2_vector(1) = nb_nd_kbeg + nd2_array(1) = 1 + + do i = 2, at%n_hnab(k_in_halo) + i_in_prim_prev = at%i_prim(at%i_beg(k_in_halo) + i - 2) + nd1_vector(i) = nd1_vector(i-1) + nd3 * ahalo%ndimi(i_in_prim_prev) + end do + + ! transcription of j from partition to C-halo labelling + copy_b: do j = 1, nbnab(k_in_part) + ! Also precompute jbnab2ch to be used later in the parallel loop. + jpart = ibpart(nbkbeg + j) + k_off + jseq = ibseq(nbkbeg + j) + jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart) + jseq - 1) + + if (j .gt. 1) then + nd2_prev = bndim2(nbkbeg + j - 1) + nd2_vector(j) = nd2_vector(j - 1) + nd3 * nd2_prev + nd2_array(j) = nd2_array(j - 1) + nd2_prev + end if + end do copy_b + + end subroutine precompute_indices + end module multiply_kernel From c2c6801b8cf7c037e9efc0ec6e61815b7035a35a Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 21 Feb 2024 17:24:25 +0000 Subject: [PATCH 095/249] Removing repeated code in python test file --- testsuite/test_check_output.py | 76 ++++++++++++++-------------------- 1 file changed, 30 insertions(+), 46 deletions(-) diff --git a/testsuite/test_check_output.py b/testsuite/test_check_output.py index 30f3f2048..bd2392ff7 100644 --- a/testsuite/test_check_output.py +++ b/testsuite/test_check_output.py @@ -28,14 +28,14 @@ def read_conquest_out(path=".", filename="Conquest_out"): return Results -def results(path, key): +def results(path): ''' Reads a result and its reference, selects one value with key and returns it. ''' ref_result = read_conquest_out(path, "Conquest_out.ref") test_result = read_conquest_out(path, "Conquest_out") - return (ref_result[key], test_result[key]) + return (ref_result, test_result) def precision(key='_'): ''' @@ -49,7 +49,7 @@ def precision(key='_'): else: return 1e-4 ''' - if (key == 'accurate'): + if (key == 'Harris-Foulkes energy'): return 1e-8 else: return 1e-4 @@ -63,46 +63,30 @@ def testsuite_directory(): return pathlib.Path(__file__).parent.resolve() class TestClass: - @pytest.mark.parametrize("key",['Harris-Foulkes energy', - 'Max force', - 'Force residual', - 'Total stress']) - def test_001(self, key, testsuite_directory): - - path = os.path.join(testsuite_directory, "test_001_bulk_Si_1proc_Diag") - res = results(path, key) - np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) - - @pytest.mark.parametrize("key", ['Harris-Foulkes energy', - 'Max force', - 'Force residual', - 'Total stress']) - def test_002(self, key, testsuite_directory): - - path = os.path.join(testsuite_directory, "test_002_bulk_Si_1proc_OrderN") - res = results(path, key) - np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) - - @pytest.mark.parametrize("key", ['Harris-Foulkes energy', - 'Max force', - 'Force residual', - 'Total polarisation']) - def test_003(self, key, testsuite_directory): - - path = os.path.join(testsuite_directory, "test_003_bulk_BTO_polarisation") - res = results(path, key) - np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) - - @pytest.mark.parametrize("key", ['Harris-Foulkes energy']) - def test_004(self, key, testsuite_directory): - - path = os.path.join(testsuite_directory, "test_004_isol_C2H4_4proc_PBE0CRI") - res = results(path, key) - np.testing.assert_allclose(res[0], res[1], rtol = precision('accurate'), verbose = True) - - @pytest.mark.parametrize("key", ['Harris-Foulkes energy']) - def test_005(self, key, testsuite_directory): - - path = os.path.join(testsuite_directory, "test_005_isol_C2H4_4proc_PBE0GTO") - res = results(path, key) - np.testing.assert_allclose(res[0], res[1], rtol = precision('accurate'), verbose = True) + @pytest.mark.parametrize("test_dir,keys", [ + [ + "test_001_bulk_Si_1proc_Diag", + ['Harris-Foulkes energy','Max force','Force residual','Total stress'] + ], + [ + "test_002_bulk_Si_1proc_OrderN", + ['Harris-Foulkes energy','Max force','Force residual','Total stress'] + ], + [ + "test_003_bulk_BTO_polarisation", + ['Harris-Foulkes energy','Max force','Force residual','Total polarisation'] + ], + [ + "test_004_isol_C2H4_4proc_PBE0CRI", + ["Harris-Foulkes energy"] + ], + [ + "test_005_isol_C2H4_4proc_PBE0GTO", + ["Harris-Foulkes energy"] + ] + ]) + def test_all(self, test_dir, keys, testsuite_directory): + path = os.path.join(testsuite_directory, test_dir) + ref_results, test_results = results(path) + for key in keys: + np.testing.assert_allclose(ref_results[key], test_results[key], rtol = precision(key), verbose = True) From 5a19e49b60629402e94d68f76dec1aa9f233ac71 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Mon, 26 Feb 2024 10:46:58 +0000 Subject: [PATCH 096/249] Remove commented out code --- src/exx_kernel_default.f90 | 14 -------------- 1 file changed, 14 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 57b636456..1dbe2ff2b 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1152,15 +1152,6 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & 'j',.true.,unit_exx_debug) if (jb%nsup/=bndim2(nbkbeg+j-1)) call cq_abort('Error2: ',jb%nsup,bndim2(nbkbeg+j-1)) ! -!!$ -!!$ ****[ screening ]**** -!!$ - !xyz_ij = ia%xyz - jb%xyz - !screen_ij = sqrt(dot_product(xyz_ij,xyz_ij)) - !print*, screen_ij - !if ( screen_ij < range_ij ) then - !write(*,*) 'j',j, 'global_num',jb%global_num,'spe',jb%spec - ! if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') ! call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & @@ -1179,7 +1170,6 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !$omp do schedule(runtime) collapse(2) do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup - work_out_3d = zero ! work_in_3d = Phy_k(:,:,:,nsf1) * phi_j(:,:,:,nsf2) @@ -1197,7 +1187,6 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & work_out_3d = work_out_3d + ewald_pot*ewald_charge end if ! - Ome_kj = work_out_3d * phi_k(:,:,:,nsf1) ! ncaddr = ncbeg + ia%nsup * (nsf2 - 1) @@ -1221,9 +1210,6 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end if ! ( ncbeg /=0 ) end if ! ( j_in_halo /=0 ) - ! - !nbbeg = nbbeg + ia%nsup * jb%nsup ! nd3 * nd2 - ! !!$ !!$ ****[ j end loop ]**** !!$ From 1cbf5f851e966feca6e8b1cfd0c31c1e22f70a99 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 28 Feb 2024 11:29:26 +0000 Subject: [PATCH 097/249] Adding documentation on decisions made --- src/exx_evalpao.f90 | 4 +++- src/exx_kernel_default.f90 | 11 ++++++++++- src/exx_poisson.f90 | 2 ++ 3 files changed, 15 insertions(+), 2 deletions(-) diff --git a/src/exx_evalpao.f90 b/src/exx_evalpao.f90 index 5b2cd633c..a54627ea2 100644 --- a/src/exx_evalpao.f90 +++ b/src/exx_evalpao.f90 @@ -20,7 +20,9 @@ module exx_evalpao !! Cartesian system is preferred in this case (faster) cf. exx_cartesian = T/F !! 2023/15/23 14:03 lionel !! Added dummy argument to evaluate_pao -!! +!! 2024/02/28 11:00 Connor +!! Added OpenMP thread parallelisation around xyz loops +!! subroutine exx_phi_on_grid(inode,atom,spec,extent,xyz,nsuppfuncs,phi_on_grid,r_int,rst) use numbers, only: zero, one, two, three, four, five, six, fifteen, sixteen diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 1dbe2ff2b..618a1f6ae 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -913,6 +913,8 @@ end subroutine get_X_matrix !! 2014/05/29 !! !! MODIFICATION HISTORY + !! 2024/02/28 Connor + !! Combined three instances of nsup loops into one and added omp threading !! !! SOURCE !! @@ -1000,6 +1002,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & real(double) :: dr,dv,K_val real(double) :: exx_mat_elem ! + ! We allocate pointers here to point at 1D arrays later and allow contiguous access when passing to BLAS dot later real(double), pointer :: phi_i(:,:,:,:), Ome_kj(:,:,:) ! type(prim_atomic_data) :: ia !i_alpha @@ -1157,11 +1160,17 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) ! + ! We allocate a 1D buffer here, instead of 3D, to allow contiguous access when passing to BLAS dot later + ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') ! call start_timer(tmr_std_exx_nsup) + ! + ! Begin the parallel region here as earlier allocations make it difficult to do before now. + ! However, this should be possible in future work. + ! !$omp parallel default(none) reduction(+: c) & - !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_nsup,Phy_k,phi_j,phi_k,ncbeg,ia, & + !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_nsup,Phy_k,phi_j,phi_k,ncbeg,ia, & !$omp tmr_std_exx_matmult,ewald_pot,phi_i,exx_psolver,exx_pscheme,extent,dv, & !$omp ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj, & diff --git a/src/exx_poisson.f90 b/src/exx_poisson.f90 index 58eed2655..47344b0f0 100644 --- a/src/exx_poisson.f90 +++ b/src/exx_poisson.f90 @@ -211,6 +211,8 @@ subroutine exx_v_on_grid(inode,extent,rho,potential,r_int,poisson,scheme,& ! ... For Poisson/ISF real space FFT >> real(kind=8) :: isf_eh, isf_exc, isf_vxc, isf_spacing + + ! This is required to keep this function thread safe. Previously fftwrho%arrayin would have been altered by each thread complex(double), dimension(2*extent+1,2*extent+1,2*extent+1) :: fftwrho_arrayin ! ... Dummy variables >> From c94c274f8f5efae1d51fe94adea1df5e78862a3e Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Fri, 1 Mar 2024 14:51:49 +0000 Subject: [PATCH 098/249] Cleanup + array syntax copies of B and C --- src/multiply_kernel_ompGemm_m.f90 | 75 ++++++++++++++----------------- 1 file changed, 34 insertions(+), 41 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 39d180151..4bc90b0e4 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -135,8 +135,6 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & lenc, debug) use datatypes use matrix_module - use basic_types, only: primary_set - use primary_module, only: bundle use numbers, only: zero, one implicit none @@ -160,15 +158,14 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Local variables integer :: jbnab2ch(mx_absb) ! Automatic array integer :: i,j,k, k_in_halo, k_in_part - integer :: nbkbeg, nabeg, naend, i_in_prim, icad, j_in_halo, ncbeg, ncend + integer :: nbkbeg, nabeg, naend, i_in_prim, icad, ncbeg, ncend integer :: tcbeg, tcend - integer :: n1, n2, n3, nb_nd_kbeg + integer :: nb_nd_kbeg integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr real(double), allocatable, dimension(:,:) :: tempc - real(double), pointer, dimension(:,:) :: pointa, pointb - integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen - integer :: nbbeg, nbend, tbbeg, tbend + !real(double), pointer, dimension(:,:) :: pointa, pointb + integer :: maxnd1, maxnd2, maxnd3, maxlen + integer :: nbbeg, nbend, tbend external :: dgemm ! OpenMP required indexing variables integer :: nd1_vector(at%mx_halo), nd2_vector(mx_absb), nd2_array(mx_absb) @@ -192,10 +189,11 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Create a pointer that re-indexes B as a 2D array for the dgemm call nd2 = bndim2(nbkbeg + nbnab(k_in_part)) + nbbeg = nd2_vector(1) nbend = nd2_vector(nbnab(k_in_part)) + nd3 * nd2 - 1 tbend = nd2_array(nbnab(k_in_part)) + nd2 - 1 - pointb(1:nd3, 1:tbend) => b(nd2_vector(1):nbend) + !pointb(1:nd3, 1:tbend) => b(nd2_vector(1):nbend) ! Loop over primary-set A-neighbours of k !$omp do schedule(runtime) @@ -207,11 +205,13 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & nd1 = ahalo%ndimi(i_in_prim) nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) naend = nabeg + (nd1 * nd3 - 1) - pointa(1:nd3, 1:nd1) => a(nabeg:naend) + !pointa(1:nd3, 1:nd1) => a(nabeg:naend) - ! Compute A*B using pointa and pointb and store the result in tempc - call dgemm('t', 'n', nd1, tbend, nd3, one, pointa, & - nd3, pointb, nd3, zero, tempc, maxnd1) + ! ! Compute A*B using pointa and pointb and store the result in tempc + ! call dgemm('t', 'n', nd1, tbend, nd3, one, pointa, & + ! nd3, pointb, nd3, zero, tempc, maxnd1) + call dgemm('t', 'n', nd1, tbend, nd3, one, a(nabeg:naend), & + nd3, b(nbbeg:nbend), nd3, zero, tempc, maxnd1) ! Copy result back from tempc and add to C copy_c: do j = 1, nbnab(k_in_part) @@ -339,8 +339,6 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & lenc) use datatypes use matrix_module - use basic_types, only: primary_set - use primary_module, only: bundle use numbers, only: one, zero implicit none @@ -364,25 +362,23 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Local variables integer :: jbnab2ch(mx_absb) integer :: i,j,k, k_in_halo, k_in_part, nbkbeg - integer :: nabeg, i_in_prim, icad, nbbeg, nbend, j_in_halo, ncbeg, ncend + integer :: nabeg, i_in_prim, icad, nbbeg, nbend, ncbeg, ncend integer :: n2beg, n2end - integer :: n1, n2, n3, nb_nd_kbeg + integer :: nb_nd_kbeg integer :: nd1, nd2, nd3 integer :: maxlen, maxnd1, maxnd2, maxnd3 - real(double), allocatable, dimension(:,:) :: tempb, tempc, tempa + real(double), allocatable, dimension(:,:) :: tempb, tempc external :: dgemm ! OpenMP required indexing variables integer :: nd1_vector(at%mx_halo), nd2_vector(mx_absb), nd2_array(mx_absb) - integer :: nbaddr, ncaddr, sofar + integer :: sofar maxnd1 = maxval(ahalo%ndimi) maxnd2 = maxval(bndim2) maxnd3 = maxval(ahalo%ndimj) maxlen = maxval(nbnab) * maxnd2 allocate(tempb(maxnd3,maxlen), tempc(maxlen,maxnd1)) - !tempb = zero - !tempc = zero ! Loop over atoms k in current A-halo partn do k = 1, ahalo%nh_part(kpart) @@ -408,30 +404,26 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & nd2 = bndim2(nbkbeg + j) nbbeg = nd2_vector(j) - ! nbend = nbbeg + nd3 * nd2 - 1 - ! ncend = ncbeg + nd1 * nd2 - 1 - ! n2beg = nd2_array(j) - ! n2end = nd2_array(j) + nd2 - 1 - ! tempb(1:nd3, n2beg:n2end) = reshape(b(nbbeg:nbend), [nd3, nd2], order=[2,1]) - ! tempc(n2beg:n2end, 1:nd1) = reshape(c(ncbeg:ncend), [nd2, nd1], order=[1,2]) - - do n2 = 1, nd2 - nbaddr = nbbeg + nd3 * (n2 - 1) - ncaddr = ncbeg + nd1 * (n2 - 1) - !$omp simd - do n3 = 1, nd3 - tempb(n3,sofar+n2) = b(nbaddr+n3-1) - end do - !$omp simd - do n1 = 1, nd1 - tempc(sofar+n2,n1) = c(ncaddr+n1-1) - end do - end do + nbend = nbbeg + nd3 * nd2 - 1 + ncend = ncbeg + nd1 * nd2 - 1 + n2beg = sofar + 1 + n2end = sofar + nd2 + tempb(1:nd3, n2beg:n2end) = reshape(b(nbbeg:nbend), [nd3, nd2], order=[1,2]) + tempc(n2beg:n2end, 1:nd1) = reshape(c(ncbeg:ncend), [nd2, nd1], order=[2,1]) + + ! do n2 = 1, nd2 + ! nbaddr = nbbeg + nd3 * (n2 - 1) + ! ncaddr = ncbeg + nd1 * (n2 - 1) + ! tempb(1:nd3,sofar+n2) = b(nbaddr:nbaddr+nd3-1) + ! tempc(sofar+n2,1:nd1) = c(ncaddr:ncaddr+nd1-1) + ! end do + sofar = sofar + nd2 end if end if end do + if (sofar > 0) then ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc call dgemm('n', 'n', nd3, nd1, sofar, one, tempb, & @@ -441,7 +433,7 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do !$omp end do end do - !deallocate(tempb, tempc) + deallocate(tempb, tempc) return end subroutine m_kern_min !!***** @@ -504,6 +496,7 @@ subroutine precompute_indices(jbnab2ch, nd1_vector, nd2_vector, nd2_array, & nd2_vector(j) = nd2_vector(j - 1) + nd3 * nd2_prev nd2_array(j) = nd2_array(j - 1) + nd2_prev end if + end do copy_b end subroutine precompute_indices From c35452e3c97f46c4a1f899e93594b077e1c84795 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Mon, 18 Mar 2024 14:18:36 +0000 Subject: [PATCH 099/249] remove extra kernel --- src/multiply_kernel_acc.f90 | 642 ------------------------------------ 1 file changed, 642 deletions(-) delete mode 100644 src/multiply_kernel_acc.f90 diff --git a/src/multiply_kernel_acc.f90 b/src/multiply_kernel_acc.f90 deleted file mode 100644 index 62c17cb81..000000000 --- a/src/multiply_kernel_acc.f90 +++ /dev/null @@ -1,642 +0,0 @@ -! -*- mode: F90; mode: font-lock -*- -! ------------------------------------------------------------------------------ -! $Id$ -! ------------------------------------------------------------------------------ -! Module multiply_kernel -! ------------------------------------------------------------------------------ -! Code area 2: matrices -! ------------------------------------------------------------------------------ -! -!!****h* Conquest/multiply_kernel -!! NAME -!! multiply_kernel -!! PURPOSE -!! Contains the matrix multiplication kernel subroutines used for -!! Conquest matrix multiplication. This is one of the hottest part -!! of the code. -!! |----------------------------------| -!! | This is the version with OpenACC | -!! |----------------------------------| -!! AUTHOR -!! A.Naruse -!! CREATION DATE -!! 2020/06/04 -!! MODIFICATION HISTORY -!! 2020/06/04 A.Naruse -!! - Copied multiply_kernel_default.f90 and modified it for OpenACC -!! SOURCE -!! -! ------------------------------------------------------------------------------ -! Copyright (c) 2020, NVIDIA CORPORATION. All rights reserved. -! -! Permission is hereby granted, free of charge, to any person obtaining a -! copy of this software and associated documentation files (the "Software"), -! to deal in the Software without restriction, including without limitation -! the rights to use, copy, modify, merge, publish, distribute, sublicense, -! and/or sell copies of the Software, and to permit persons to whom the -! Software is furnished to do so, subject to the following conditions: -! -! The above copyright notice and this permission notice shall be included in -! all copies or substantial portions of the Software. -! -! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -! IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -! FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL -! THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -! LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING -! FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER -! DEALINGS IN THE SOFTWARE. -! ------------------------------------------------------------------------------ -module multiply_kernel - !use nvtx - - character(len=*), parameter :: kernel_id = "acc" - integer, allocatable, target :: work_IJKN_0(:,:,:,:), work_IJKN_1(:,:,:,:), work_IJKN_2(:,:,:,:) - integer, allocatable, target :: work_N_0(:), work_N_1(:), work_N_2(:) - -#define arr_num_k(N) work_N(N) -#define arr_nd3(K,N) work_IJKN(1, 1,K,N) -#define arr_num_i(K,N) work_IJKN(1, 2,K,N) -#define arr_num_j(K,N) work_IJKN(1, 3,K,N) -#define arr_nabeg(I,K,N) work_IJKN(1+(I), 1,K,N) -#define arr_nd1(I,K,N) work_IJKN(1+(I), 2,K,N) -#define arr_icad(I,K,N) work_IJKN(1+(I), 3,K,N) -#define arr_nbbeg(J,K,N) work_IJKN(1+max_i+(J),1,K,N) -#define arr_nd2(J,K,N) work_IJKN(1+max_i+(J),2,K,N) -#define arr_j_in_halo(J,K,N) work_IJKN(1+max_i+(J),3,K,N) - -!!***** - -contains - - !!****f* multiply_kernel/m_kern_max * - !! - !! NAME - !! m_kern_max - !! USAGE - !! - !! PURPOSE - !! multiplication kernel for maximal case and reductions thereof. - !! - !! nah_part: the number of atoms in the A-halo that are contained - !! in the current partition K. - !! - !! kseq(k): the unpruned sequence number of atom k in the current - !! partition. `Unpruned' means that the sequence - !! number counts all atoms in the partition, and not just - !! those in the A-halo. The atom in question is specified - !! by its `pruned' sequence number k. - !! - !! k_in_part: temporary variable for current value of kseq(k). - !! - !! k_halo(.): the A-halo sequence number of atom k. The latter is - !! specified by its partition number and its pruned - !! sequence number k in that partition. - !! - !! k_in_halo: temporary variable for current value of k_halo(.) - !! - !! kbeg(kpart): specifies address in k_halo(.) for start of information - !! about atoms in partition kpart. The label kpart - !! goes over all partitions containing atoms in the - !! A-halo. - !! - !! nahnab(k_in_halo): - !! number of atoms in primary set that are A-neighbours of - !! a given atom in the A-halo, the latter being given by its - !! A-halo sequence number k_in_halo. - !! - !! i_prim(.): sequence number of atom i in primary set, this - !! atom being specified as ith neighbour of atom - !! k in the A-halo - !! - !! ibeg(k_in_halo): - !! address in i_prim(.) where index data for atom k - !! start, the latter being specified by k_in_halo. - !! - !! iaaddr(k_in_halo): - !! address in array a where data for atom k start, - !! the latter being specified by k_in_halo. - !! - !! nbnab(k_in_part): - !! number of B-neighbours of atom k, the latter being - !! specified by its (unpruned) seq. no. in partition K. - !! - !! ibaddr(k_in_part): - !! address in array b where data for atom k start. - !! - !! jch2cad(.): address in array c where data for (i,j) pair start. - !! - !! icad: address in jch2cad where info for atom i starts. - !! - !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being - !! specified as the jth B-neighbour of atom k. - !! - !! ni_in_chalo: total number of atoms in the C-halo. - !! - !! ibpart(.): partition to which each atom j belongs, the latter - !! being specified as jth B-neighbour of atom k. - !! - !! ibseq(.): unpruned sequence number in partition for each - !! atom j, the latter being specified as in ibpart. - !! - !! ibindaddr(k_in_part): - !! address in arrays ibpart(.) and ibseq(.) where - !! data for atom k start. - !! - !! j_halo(.): C-halo sequence number of atom j, the latter being - !! specified in partition labelling. - !! - !! jchbeg(jpart): address in array j_halo(.) where data for - !! partition jpart start. - !! - !! kpart_s: starting A-halo seq. no. of current partition K - !! - !! n_kpart: number of ??? handling the same halo part (?) - !! - !! side: ID of workspace buffer to be used - !! - !! INPUTS - !! - !! - !! USES - !! - !! AUTHOR - !! M.J.Gillan/D.R.Bowler - !! CREATION DATE - !! 25/11/99 - !! MODIFICATION HISTORY - !! 20/06/2001 dave - !! Added ROBODoc header - !! 2020/06/04 A.Naruse - !! - Copied from multiply_kernel_default.f90 and refactoring for GPU - !! SOURCE - !! - subroutine m_kern_max(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & - at, mx_absb, mx_part, mx_iprim, lena, lenb, & - lenc, side, debug) - use datatypes - use matrix_module - use basic_types, only: primary_set - use primary_module, only: bundle - - implicit none - - ! Passed variables - type(matrix_halo) :: ahalo, chalo - type(matrix_trans) :: at - integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc - integer :: kpart_s, n_kpart - real(double) :: a(lena) - real(double) :: b(lenb) - real(double) :: c(lenc) - integer :: side - integer, optional :: debug - ! Remote indices - integer(integ) :: ib_nd_acc(mx_part) - integer(integ) :: ibaddr(mx_part) - integer(integ) :: nbnab(mx_part) - integer(integ) :: ibpart(mx_part*mx_absb) - integer(integ) :: ibseq(mx_part*mx_absb) - integer(integ) :: bndim2(mx_part*mx_absb) - ! Local variables - integer :: jbnab2ch(mx_absb) ! Automatic array - integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg - integer :: n1, n2, n3, nb_nd_kbeg - integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr - ! - real(double) :: tmp - integer :: l - integer :: max_i, max_j, max_k, max_nd1, max_nd2, max_nd3 - integer, pointer :: work_IJKN(:,:,:,:) - integer, pointer :: work_N(:) - - !call nvtxStartRange('m_kern_max', __LINE__) - - call m_kern_prep(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, ahalo, chalo, at, & - mx_absb, mx_part, mx_iprim, side, & - max_i, max_j, max_k, max_nd1, max_nd2, max_nd3) - - if (side == 0) then - work_IJKN => work_IJKN_0 - work_N => work_N_0 - else if (side == 1) then - work_IJKN => work_IJKN_1 - work_N => work_N_1 - else if (side == 2) then - work_IJKN => work_IJKN_2 - work_N => work_N_2 - else - call cq_abort('side must be 0, 1 or 2.') - endif - - !$acc parallel vector_length(32) copy(c) copyin(a, b) copyin(chalo, chalo%i_h2d, work_ijkn, work_n) async(side) - !$acc loop collapse(3) gang - do l = 1, n_kpart - ! Loop over B-neighbours of atom k - do j = 1, max_j - ! Loop over primary-set A-neighbours of k - do i = 1, max_i - !$acc loop collapse(3) vector - ! Loop over atoms k in current A-halo partn - do k = 1, max_k - ! multiplication of ndim x ndim blocks - do n2 = 1, max_nd2 - do n1 = 1, max_nd1 - if (k > arr_num_k(l)) cycle - if (j > arr_num_j(k,l)) cycle - if (i > arr_num_i(k,l)) cycle - j_in_halo = arr_j_in_halo(j,k,l) - if (j_in_halo == 0) cycle - icad = arr_icad(i,k,l) - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg == 0 ) cycle - nd1 = arr_nd1(i,k,l) - nd2 = arr_nd2(j,k,l) - nd3 = arr_nd3(k,l) - if (n1 > nd1) cycle - if (n2 > nd2) cycle - naaddr = arr_nabeg(i,k,l) + nd3 * (n1 - 1) - nbaddr = arr_nbbeg(j,k,l) + nd3 * (n2 - 1) - ncaddr = ncbeg + nd1 * (n2 - 1) + (n1 - 1) - tmp = 0.d0 - !$acc loop seq - do n3 = 1, nd3 - tmp = tmp + a(naaddr+n3-1) * b(nbaddr+n3-1) - end do - !$acc atomic update - c(ncaddr) = c(ncaddr) + tmp - !$acc end atomic - end do - end do - end do ! End of k = 1, max_k - end do ! End of i = 1, max_i - end do ! End of j = 1, max_j - end do - !$acc end parallel - - !call nvtxEndRange - return - end subroutine m_kern_max - !!***** - - - !!****f* multiply_kernel/m_kern_min * - !! - !! NAME - !! m_kern_min - !! USAGE - !! - !! PURPOSE - !! multiplication kernel for minimal case and extensions thereof. - !! - !! nah_part: the number of atoms in the A-halo that are contained - !! in the current partition K. - !! - !! kseq(k): the unpruned sequence number of atom k in the current - !! partition. `Unpruned' means that the sequence - !! number counts all atoms in the partition, and not just - !! those in the A-halo. The atom in question is specified - !! by its `pruned' sequence number k. - !! - !! k_in_part: temporary variable for current value of kseq(k). - !! - !! k_halo(.): the A-halo sequence number of atom k. The latter is - !! specified by its partition number and its pruned - !! sequence number k in that partition. - !! - !! k_in_halo: temporary variable for current value of k_halo(.) - !! - !! kbeg(kpart): specifies address in k_halo(.) for start of information - !! about atoms in partition kpart. The label kpart - !! goes over all partitions containing atoms in the - !! A-halo. - !! - !! nahnab(k_in_halo): - !! number of atoms in primary set that are A-neighbours of - !! a given atom in the A-halo, the latter being given by its - !! A-halo sequence number k_in_halo. - !! - !! i_prim(.): sequence number of atom i in primary set, this - !! atom being specified as ith neighbour of atom - !! k in the A-halo - !! - !! ibeg(k_in_halo): - !! address in i_prim(.) where index data for atom k - !! start, the latter being specified by k_in_halo. - !! - !! iaaddr(k_in_halo): - !! address in array a where data for atom k start, - !! the latter being specified by k_in_halo. - !! - !! nbnab(k_in_part): - !! number of B-neighbours of atom k, the latter being - !! specified by its (unpruned) seq. no. in partition K. - !! - !! ibaddr(k_in_part): - !! address in array b where data for atom k start. - !! - !! jch2cad(.): address in array ! where data for (i,j) pair start. - !! - !! icad: address in jch2cad where info for atom i starts. - !! - !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being - !! specified as the jth B-neighbour of atom k. - !! - !! ni_in_chalo: total number of atoms in the C-halo. - !! - !! ibpart(.): partition to which each atom j belongs, the latter - !! being specified as jth B-neighbour of atom k. - !! - !! ibseq(.): unpruned sequence number in partition for each - !! atom j, the latter being specified as in ibpart. - !! - !! ibindaddr(k_in_part): - !! address in arrays ibpart(.) and ibseq(.) where - !! data for atom k start. - !! - !! j_halo(.): C-halo sequence number of atom j, the latter being - !! specified in partition labelling. - !! - !! jchbeg(jpart): address in array j_halo(.) where data for - !! partition jpart start. - !! - !! kpart_s: starting A-halo seq. no. of current partition K - !! - !! n_kpart: number of ??? handling the same halo part (?) - !! - !! side: ID of workspace buffer to be used - !! - !! INPUTS - !! - !! - !! USES - !! - !! AUTHOR - !! M.J.Gillan/D.R.Bowler - !! CREATION DATE - !! 25/11/99 - !! MODIFICATION HISTORY - !! 20/06/2001 dave - !! Added ROBODoc header - !! 2020/06/04 A.Naruse - !! - Copied from multiply_kernel_default.f90 and refactoring for GPU - !! SOURCE - !! - subroutine m_kern_min(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & - at, mx_absb, mx_part, mx_iprim, lena, lenb, & - lenc, side) - use datatypes - use matrix_module - use basic_types, only: primary_set - use primary_module, only: bundle - - implicit none - - ! Passed variables - type(matrix_halo) :: ahalo, chalo - type(matrix_trans) :: at - integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc - ! Remember that a is a local transpose - real(double) :: a(lena) - real(double) :: b(lenb) - real(double) :: c(lenc) - integer :: kpart_s, n_kpart - integer :: side - ! dimension declarations - integer :: ibaddr(mx_part) - integer :: ib_nd_acc(mx_part) - integer :: nbnab(mx_part) - integer :: ibpart(mx_part*mx_absb) - integer :: ibseq(mx_part*mx_absb) - integer :: bndim2(mx_part*mx_absb) - ! Local variables - integer :: jbnab2ch(mx_absb) - integer :: k, k_in_part, k_in_halo, nbkbeg, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg - integer :: n1, n2, n3, nb_nd_kbeg - integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr - ! - real(double) :: tmp - integer :: l - integer :: max_i, max_j, max_k, max_nd1, max_nd2, max_nd3 - integer, pointer :: work_IJKN(:,:,:,:) - integer, pointer :: work_N(:) - - !call nvtxStartRange('m_kern_min', __LINE__) - - call m_kern_prep(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, ahalo, chalo, at, & - mx_absb, mx_part, mx_iprim, side, & - max_i, max_j, max_k, max_nd1, max_nd2, max_nd3) - - if (side == 0) then - work_IJKN => work_IJKN_0 - work_N => work_N_0 - else if (side == 1) then - work_IJKN => work_IJKN_1 - work_N => work_N_1 - else if (side == 2) then - work_IJKN => work_IJKN_2 - work_N => work_N_2 - else - call cq_abort('side must be 0, 1 or 2.') - endif - - !$acc parallel vector_length(32) copy(a) copyin(b, c) copyin(chalo, chalo%i_h2d, work_ijkn, work_n) async(side) - !$acc loop collapse(3) gang - do l = 1, n_kpart - ! Loop over B-neighbours of atom k - do j = 1, max_j - ! Loop over primary-set A-neighbours of k - do i = 1, max_i - !$acc loop collapse(3) vector - ! Loop over atoms k in current A-halo partn - do k = 1, max_k - ! multiplication of ndim x ndim blocks - do n3 = 1, max_nd3 - do n1 = 1, max_nd1 - if (k > arr_num_k(l)) cycle - if (j > arr_num_j(k,l)) cycle - if (i > arr_num_i(k,l)) cycle - j_in_halo = arr_j_in_halo(j,k,l) - if (j_in_halo == 0) cycle - icad = arr_icad(i,k,l) - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg == 0) cycle - nd1 = arr_nd1(i,k,l) - nd2 = arr_nd2(j,k,l) - nd3 = arr_nd3(k,l) - if (n1 > nd1) cycle - if (n3 > nd3) cycle - naaddr = arr_nabeg(i,k,l) + nd3 * (n1 - 1) + (n3 - 1) - nbaddr = arr_nbbeg(j,k,l) + (n3 - 1) - ncaddr = ncbeg + (n1 - 1) - tmp = 0.d0 - !$acc loop seq - do n2 = 1, nd2 - tmp = tmp + c(ncaddr+nd1*(n2-1)) * b(nbaddr+nd3*(n2-1)) - end do - !$acc atomic update - a(naaddr) = a(naaddr) + tmp - !$acc end atomic - end do - end do - end do - end do - end do - end do - !$acc end parallel - - !call nvtxEndRange - return - end subroutine m_kern_min - !!***** - - ! - subroutine m_kern_prep(kpart_s, n_kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, ahalo, chalo, at, & - mx_absb, mx_part, mx_iprim, side, & - max_i, max_j, max_k, max_nd1, max_nd2, max_nd3) - ! calculate array/matrix indices used in m_kern_max() and m_kern_min() - use datatypes - use matrix_module - use GenComms, only: cq_abort - - implicit none - - ! Passed variables - integer :: kpart_s, n_kpart - integer :: mx_absb, mx_part, mx_iprim - integer :: side - integer(integ) :: ib_nd_acc(mx_part) - integer(integ) :: ibaddr(mx_part) - integer(integ) :: nbnab(mx_part) - integer(integ) :: ibpart(mx_part*mx_absb) - integer(integ) :: ibseq(mx_part*mx_absb) - integer(integ) :: bndim2(mx_part*mx_absb) - type(matrix_halo) :: ahalo, chalo - type(matrix_trans) :: at - integer :: max_i, max_j, max_k - integer :: max_nd1, max_nd2, max_nd3 - ! Local variables - integer :: kpart, k_off, k_in_halo, k_in_part - integer :: nabeg, i_in_prim, icad, nbbeg, nbkbeg, jpart, jseq, j_in_halo - integer :: nd1, nd2, nd3 - integer :: l, i, j, k, num_i, num_j, num_k - integer, pointer :: work_IJKN(:,:,:,:) - integer, pointer :: work_N(:) - - max_i = 0 - max_j = 0 - max_k = 0 - do l = 1, n_kpart - kpart = kpart_s + l - 1 - - num_k = ahalo%nh_part(kpart) - max_k = max(max_k, num_k) - do k = 1, num_k - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - - num_i = at%n_hnab(k_in_halo) - max_i = max(max_i, num_i) - - num_j = nbnab(k_in_part) - max_j = max(max_j, num_j) - enddo - enddo - - !$acc wait(side) - if (side == 0) then - if (allocated(work_IJKN_0)) deallocate( work_IJKN_0 ) - if (allocated(work_N_0)) deallocate( work_N_0 ) - allocate( work_IJKN_0(1+max_i+max_j, 3, max_k, n_kpart) ) - allocate( work_N_0(n_kpart) ) - work_IJKN => work_IJKN_0 - work_N => work_N_0 - else if (side == 1) then - if (allocated(work_IJKN_1)) then - deallocate( work_IJKN_1, work_N_1 ) - endif - allocate( work_IJKN_1(1+max_i+max_j, 3, max_k, n_kpart) ) - allocate( work_N_1(n_kpart) ) - work_IJKN => work_IJKN_1 - work_N => work_N_1 - else if (side == 2) then - if (allocated(work_IJKN_2)) then - deallocate( work_IJKN_2, work_N_2 ) - endif - allocate( work_IJKN_2(1+max_i+max_j, 3, max_k, n_kpart) ) - allocate( work_N_2(n_kpart) ) - work_IJKN => work_IJKN_2 - work_N => work_N_2 - else - call cq_abort('side must be 0, 1 or 2.') - endif - work_IJKN(:,:,:,:) = 0 - work_N(:) = 0 - - max_nd1 = 0 - max_nd2 = 0 - max_nd3 = 0 - do l = 1, n_kpart - kpart = kpart_s + l - 1 - k_off = ahalo%lab_hcover(kpart) - - num_k = ahalo%nh_part(kpart) - arr_num_k(l) = num_k - !max_k = max(max_k, num_k) - do k = 1, num_k - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - - nd3 = ahalo%ndimj(k_in_halo) - arr_nd3(k,l) = nd3 - max_nd3 = max(max_nd3, nd3) - nabeg = at%i_nd_beg(k_in_halo) - - num_i = at%n_hnab(k_in_halo) - arr_num_i(k,l) = num_i - !max_i = max(max_i, num_i) - do i = 1, num_i - arr_nabeg(i,k,l) = nabeg - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) - icad = (i_in_prim-1) * chalo%ni_in_halo - arr_icad(i,k,l) = icad - nd1 = ahalo%ndimi(i_in_prim) - arr_nd1(i,k,l) = nd1 - max_nd1 = max(max_nd1, nd1) - nabeg = nabeg + nd3 * nd1 - enddo - - nbkbeg = ibaddr(k_in_part) - nbbeg = ib_nd_acc(k_in_part) - - num_j = nbnab(k_in_part) - arr_num_j(k,l) = num_j - !max_j = max(max_j, num_j) - do j = 1, num_j - arr_nbbeg(j,k,l) = nbbeg - nd2 = bndim2(nbkbeg+j-1) - arr_nd2(j,k,l) = nd2 - max_nd2 = max(max_nd2, nd2) - nbbeg = nbbeg + nd3 * nd2 - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq(nbkbeg+j-1) - j_in_halo = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - arr_j_in_halo(j,k,l) = j_in_halo - enddo - enddo - enddo - - return - end subroutine m_kern_prep - ! - -end module multiply_kernel From daff6b339006344d1e9af32272254900f4f0a268 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 21 Mar 2024 12:20:14 +0000 Subject: [PATCH 100/249] remove experimental kernels --- src/multiply_kernel_ompDojj.f90 | 462 ------------------ src/multiply_kernel_ompGemm_m_collapse2.f90 | 494 -------------------- src/multiply_kernel_ompGemm_m_parallelj.f90 | 493 ------------------- 3 files changed, 1449 deletions(-) delete mode 100644 src/multiply_kernel_ompDojj.f90 delete mode 100644 src/multiply_kernel_ompGemm_m_collapse2.f90 delete mode 100644 src/multiply_kernel_ompGemm_m_parallelj.f90 diff --git a/src/multiply_kernel_ompDojj.f90 b/src/multiply_kernel_ompDojj.f90 deleted file mode 100644 index 2b4860478..000000000 --- a/src/multiply_kernel_ompDojj.f90 +++ /dev/null @@ -1,462 +0,0 @@ -! -*- mode: F90; mode: font-lock -*- -! ------------------------------------------------------------------------------ -! $Id$ -! ------------------------------------------------------------------------------ -! Module multiply_kernel -! ------------------------------------------------------------------------------ -! Code area 2: matrices -! ------------------------------------------------------------------------------ - -!!****h* Conquest/multiply_kernel -!! NAME -!! multiply_kernel -!! PURPOSE -!! Contains the matrix multiplication kernel subroutines used for -!! Conquest matrix multiplication. This is one of the hottest part -!! of the code. -!! |---------------------------------| -!! | This is the version with OpenMP | -!! |---------------------------------| -!! AUTHOR -!! L.Tong -!! CREATION DATE -!! 2012/08/28 -!! MODIFICATION HISTORY -!! SOURCE -!! -module multiply_kernel - -!!***** - -contains - - !!****f* multiply_kernel/m_kern_max * - !! - !! NAME - !! m_kern_max - !! USAGE - !! - !! PURPOSE - !! multiplication kernel for maximal case and reductions thereof. - !! - !! nah_part: the number of atoms in the A-halo that are contained - !! in the current partition K. - !! - !! kseq(k): the unpruned sequence number of atom k in the current - !! partition. `Unpruned' means that the sequence - !! number counts all atoms in the partition, and not just - !! those in the A-halo. The atom in question is specified - !! by its `pruned' sequence number k. - !! - !! k_in_part: temporary variable for current value of kseq(k). - !! - !! k_halo(.): the A-halo sequence number of atom k. The latter is - !! specified by its partition number and its pruned - !! sequence number k in that partition. - !! - !! k_in_halo: temporary variable for current value of k_halo(.) - !! - !! kbeg(kpart): specifies address in k_halo(.) for start of information - !! about atoms in partition kpart. The label kpart - !! goes over all partitions containing atoms in the - !! A-halo. - !! - !! kpart: A-halo seq. no. of current partition K - !! - !! nahnab(k_in_halo): - !! number of atoms in primary set that are A-neighbours of - !! a given atom in the A-halo, the latter being given by its - !! A-halo sequence number k_in_halo. - !! - !! i_prim(.): sequence number of atom i in primary set, this - !! atom being specified as ith neighbour of atom - !! k in the A-halo - !! - !! ibeg(k_in_halo): - !! address in i_prim(.) where index data for atom k - !! start, the latter being specified by k_in_halo. - !! - !! iaaddr(k_in_halo): - !! address in array a where data for atom k start, - !! the latter being specified by k_in_halo. - !! - !! nbnab(k_in_part): - !! number of B-neighbours of atom k, the latter being - !! specified by its (unpruned) seq. no. in partition K. - !! - !! ibaddr(k_in_part): - !! address in array b where data for atom k start. - !! - !! jch2cad(.): address in array c where data for (i,j) pair start. - !! - !! icad: address in jch2cad where info for atom i starts. - !! - !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being - !! specified as the jth B-neighbour of atom k. - !! - !! ni_in_chalo: total number of atoms in the C-halo. - !! - !! ibpart(.): partition to which each atom j belongs, the latter - !! being specified as jth B-neighbour of atom k. - !! - !! ibseq(.): unpruned sequence number in partition for each - !! atom j, the latter being specified as in ibpart. - !! - !! ibindaddr(k_in_part): - !! address in arrays ibpart(.) and ibseq(.) where - !! data for atom k start. - !! - !! k_off: offset in partition labelling to account for p.b.c. - !! - !! j_halo(.): C-halo sequence number of atom j, the latter being - !! specified in partition labelling. - !! - !! jchbeg(jpart): address in array j_halo(.) where data for - !! partition jpart start. - !! INPUTS - !! - !! - !! USES - !! - !! AUTHOR - !! M.J.Gillan/D.R.Bowler - !! CREATION DATE - !! 25/11/99 - !! MODIFICATION HISTORY - !! 20/06/2001 dave - !! Added ROBODoc header - !! 2012/07/05 L.Tong - !! - Added OpenMP directives - !! 2012/08/02 L.Tong - !! - Realsed that it is not possible to achieve maximum - !! efficiency with one piece of code for both OpenMP and standard - !! versions, so decided to use C preprocessors. The preprocessors - !! are supported by all major compilers and should not pose much - !! problem on different platiforms. - !! - The standard code uses less automatic arrays for indexing. - !! But for OpenMP calculations, extra indexing arrays has to be - !! allocated for different threads. While automatic arrays uses - !! stack and allocating and deallocating should be efficient, - !! memory allocations for this hot part of the calculation - !! should be reduced to minimum. Hence the original indexing - !! method in the routine is kept for non-OpenMP versions, while - !! a new indexing method with extra indexing arrays is used for - !! OpenMP version. - !! - The preprocessor variable is OMP, if OMP is defined, use - !! OpenMP version, otherwise use standard - !! SOURCE - !! - subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & - at, mx_absb, mx_part, mx_iprim, lena, lenb, & - lenc, debug) - - use datatypes - use matrix_module - use basic_types, only: primary_set - use primary_module, only: bundle - - implicit none - - ! Passed variables - type(matrix_halo) :: ahalo, chalo - type(matrix_trans) :: at - integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc - integer :: kpart, k_off - real(double) :: a(lena) - real(double) :: b(lenb) - real(double) :: c(lenc) - integer, optional :: debug - ! Remote indices - integer(integ), intent(in) :: ib_nd_acc(:) - integer(integ), intent(in) :: ibaddr(:) - integer(integ), intent(in) :: nbnab(:) - integer(integ), intent(in) :: ibpart(:) - integer(integ), intent(in) :: ibseq(:) - integer(integ), intent(in) :: bndim2(:) - ! Local variables - integer :: jbnab2ch(mx_absb) ! Automatic array - integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg - integer :: n1, n2, n3, nb_nd_kbeg - integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr - ! OpenMP required indexing variables - integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) - - ! Loop over atoms k in current A-halo partn - do k = 1, ahalo%nh_part(kpart) - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr(k_in_part) - nb_nd_kbeg = ib_nd_acc(k_in_part) - nd3 = ahalo%ndimj(k_in_halo) - - ! if(PRESENT(debug)) write(21+debug,*) 'Details1: ',k,nb_nd_kbeg - - ! for OpenMP sub-array indexing - nd1_1st(1) = 0 - do i = 2, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) - nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) - end do - nd2_1st(1) = 0 - do j = 2, nbnab(k_in_part) - nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) - end do - ! transcription of j from partition to C-halo labelling - do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq(nbkbeg+j-1) - jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - end do - ! Loop over primary-set A-neighbours of k - do i = 1, at%n_hnab(k_in_halo) - ! nabeg = at%i_beg(k_in_halo) + i - 1 - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) - nd1 = ahalo%ndimi(i_in_prim) - icad = (i_in_prim-1) * chalo%ni_in_halo - ! nabeg index for openMP is calculated inside loop, here - nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) - ! Loop over B-neighbours of atom k - !$omp do schedule(runtime) - do j = 1, nbnab(k_in_part) - ! nbbeg = nbkbeg + j - 1 - nd2 = bndim2(nbkbeg+j-1) - nbbeg = nb_nd_kbeg + nd2_1st(j) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ncbeg = chalo%i_h2d(icad+j_in_halo) - !nd2 = chalo%ndimj(j_in_halo) - if (ncbeg /= 0 ) then ! multiplication of ndim x ndim blocks - ! if (PRESENT(debug)) & - ! write (21+debug, *) 'Details2: ', j, nd2, & - ! (nabeg-1)/(nd1*nd3), (ncbeg-1)/(nd1*nd2), & - ! (nbbeg-1)/(nd2*nd3) -!DIR$ NOPATTERN - do n2 = 1, nd2 - nbaddr = nbbeg + nd3 * (n2 - 1) - ncaddr = ncbeg + nd1 * (n2 - 1) - do n1 = 1, nd1 - naaddr = nabeg + nd3 * (n1 - 1) - do n3 = 1, nd3 - c(ncaddr+n1-1) = c(ncaddr+n1-1) + & - a(naaddr+n3-1) * b(nbaddr+n3-1) - end do - end do - end do - end if - end if ! End of if(j_in_halo.ne.0) - end do ! End of j = 1, nbnab -!$omp end do - end do ! End of i = 1, at%n_hnab - end do ! End of k = 1, nahpart - return - end subroutine m_kern_max - !!***** - - - !!****f* multiply_kernel/m_kern_min * - !! - !! NAME - !! m_kern_min - !! USAGE - !! - !! PURPOSE - !! multiplication kernel for minimal case and extensions thereof. - !! - !! nah_part: the number of atoms in the A-halo that are contained - !! in the current partition K. - !! - !! kseq(k): the unpruned sequence number of atom k in the current - !! partition. `Unpruned' means that the sequence - !! number counts all atoms in the partition, and not just - !! those in the A-halo. The atom in question is specified - !! by its `pruned' sequence number k. - !! - !! k_in_part: temporary variable for current value of kseq(k). - !! - !! k_halo(.): the A-halo sequence number of atom k. The latter is - !! specified by its partition number and its pruned - !! sequence number k in that partition. - !! - !! k_in_halo: temporary variable for current value of k_halo(.) - !! - !! kbeg(kpart): specifies address in k_halo(.) for start of information - !! about atoms in partition kpart. The label kpart - !! goes over all partitions containing atoms in the - !! A-halo. - !! - !! kpart: A-halo seq. no. of current partition K - !! - !! nahnab(k_in_halo): - !! number of atoms in primary set that are A-neighbours of - !! a given atom in the A-halo, the latter being given by its - !! A-halo sequence number k_in_halo. - !! - !! i_prim(.): sequence number of atom i in primary set, this - !! atom being specified as ith neighbour of atom - !! k in the A-halo - !! - !! ibeg(k_in_halo): - !! address in i_prim(.) where index data for atom k - !! start, the latter being specified by k_in_halo. - !! - !! iaaddr(k_in_halo): - !! address in array a where data for atom k start, - !! the latter being specified by k_in_halo. - !! - !! nbnab(k_in_part): - !! number of B-neighbours of atom k, the latter being - !! specified by its (unpruned) seq. no. in partition K. - !! - !! ibaddr(k_in_part): - !! address in array b where data for atom k start. - !! - !! jch2cad(.): address in array ! where data for (i,j) pair start. - !! - !! icad: address in jch2cad where info for atom i starts. - !! - !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being - !! specified as the jth B-neighbour of atom k. - !! - !! ni_in_chalo: total number of atoms in the C-halo. - !! - !! ibpart(.): partition to which each atom j belongs, the latter - !! being specified as jth B-neighbour of atom k. - !! - !! ibseq(.): unpruned sequence number in partition for each - !! atom j, the latter being specified as in ibpart. - !! - !! ibindaddr(k_in_part): - !! address in arrays ibpart(.) and ibseq(.) where - !! data for atom k start. - !! - !! k_off: offset in partition labelling to account for p.b.c. - !! - !! j_halo(.): C-halo sequence number of atom j, the latter being - !! specified in partition labelling. - !! - !! jchbeg(jpart): address in array j_halo(.) where data for - !! partition jpart start. - !! INPUTS - !! - !! - !! USES - !! - !! AUTHOR - !! M.J.Gillan/D.R.Bowler - !! CREATION DATE - !! 25/11/99 - !! MODIFICATION HISTORY - !! 20/06/2001 dave - !! Added ROBODoc header - !! 2012/07/18 L.Tong - !! - Added OpenMP directives - !! 2012/08/02 L.Tong - !! - Added C preprocessors for switching between codes for openMP - !! and standard, this is done to get the best efficiency. See - !! the notes in m_kern_max for details. - !! SOURCE - !! - subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & - at, mx_absb, mx_part, mx_iprim, lena, lenb, & - lenc) - use datatypes - use matrix_module - use basic_types, only: primary_set - use primary_module, only: bundle - - implicit none - - ! Passed variables - type(matrix_halo) :: ahalo, chalo - type(matrix_trans) :: at - integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc - integer :: kpart, k_off - ! Remember that a is a local transpose - real(double) :: a(lena) - real(double) :: b(lenb) - real(double) :: c(lenc) - ! dimension declarations - integer(integ), intent(in) :: ib_nd_acc(:) - integer(integ), intent(in) :: ibaddr(:) - integer(integ), intent(in) :: nbnab(:) - integer(integ), intent(in) :: ibpart(:) - integer(integ), intent(in) :: ibseq(:) - integer(integ), intent(in) :: bndim2(:) - ! Local variables - integer :: jbnab2ch(mx_absb) - integer :: k, k_in_part, k_in_halo, nbkbeg, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg - integer :: n1, n2, n3, nb_nd_kbeg - integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr - ! For OpenMP - integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) - - ! Loop over atoms k in current A-halo partn - do k = 1, ahalo%nh_part(kpart) - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr(k_in_part) - nb_nd_kbeg = ib_nd_acc(k_in_part) - nd3 = ahalo%ndimj(k_in_halo) - ! for OpenMP sub-array indexing - nd1_1st(1) = 0 - do i = 2, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) - nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) - end do - nd2_1st(1) = 0 - do j = 2, nbnab(k_in_part) - nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) - end do - ! transcription of j from partition to C-halo labelling - do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq(nbkbeg+j-1) - jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - end do - ! Loop over primary-set A-neighbours of k - do i = 1, at%n_hnab(k_in_halo) - !nabeg=at%i_beg(k_in_halo)+i-1 - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) - nd1 = ahalo%ndimi(i_in_prim) - icad = (i_in_prim-1) * chalo%ni_in_halo - nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) - ! Loop over B-neighbours of atom k - !$omp do schedule(runtime) - do j = 1, nbnab(k_in_part) - !nbbeg = nbkbeg + j - 1 - nd2 = bndim2(nbkbeg+j-1) - nbbeg = nb_nd_kbeg + nd2_1st(j) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - !nd2 = chalo%ndimj(j_in_halo) - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks -!DIR$ NOPATTERN - do n2=1, nd2 - nbaddr = nbbeg + nd3 * (n2 - 1) - ncaddr = ncbeg + nd1 * (n2 - 1) - do n1 = 1, nd1 - naaddr = nabeg + nd3 * (n1 - 1) - do n3 = 1, nd3 - a(naaddr+n3-1) = a(naaddr+n3-1) + & - c(ncaddr+n1-1) * b(nbaddr+n3-1) - end do - end do - end do - end if - end if - end do - !$omp end do - end do - end do - return - end subroutine m_kern_min - !!***** - -end module multiply_kernel diff --git a/src/multiply_kernel_ompGemm_m_collapse2.f90 b/src/multiply_kernel_ompGemm_m_collapse2.f90 deleted file mode 100644 index 69be69e90..000000000 --- a/src/multiply_kernel_ompGemm_m_collapse2.f90 +++ /dev/null @@ -1,494 +0,0 @@ -! -*- mode: F90; mode: font-lock -*- -! ------------------------------------------------------------------------------ -! $Id$ -! ------------------------------------------------------------------------------ -! Module multiply_kernel -! ------------------------------------------------------------------------------ -! Code area 2: matrices -! ------------------------------------------------------------------------------ - -!!****h* Conquest/multiply_kernel -!! NAME -!! multiply_kernel -!! PURPOSE -!! Contains the matrix multiplication kernel subroutines used for -!! Conquest matrix multiplication. This is one of the hottest part -!! of the code. -!! |---------------------------------------------| -!! | This is the version using GEMM library call | -!! |---------------------------------------------| -!! AUTHOR -!! L.Tong -!! CREATION DATE -!! 2012/08/28 -!! MODIFICATION HISTORY -!! SOURCE -!! -module multiply_kernel - -!!***** - -contains - - !!****f* multiply_kernel/m_kern_max - !! - !! NAME - !! m_kern_max - !! USAGE - !! - !! PURPOSE - !! multiplication kernel for maximal case and reductions thereof. - !! - !! nah_part: the number of atoms in the A-halo that are contained - !! in the current partition K. - !! - !! kseq(k): the unpruned sequence number of atom k in the current - !! partition. `Unpruned' means that the sequence - !! number counts all atoms in the partition, and not just - !! those in the A-halo. The atom in question is specified - !! by its `pruned' sequence number k. - !! - !! k_in_part: temporary variable for current value of kseq(k). - !! - !! k_halo(.): the A-halo sequence number of atom k. The latter is - !! specified by its partition number and its pruned - !! sequence number k in that partition. - !! - !! k_in_halo: temporary variable for current value of k_halo(.) - !! - !! kbeg(kpart): specifies address in k_halo(.) for start of information - !! about atoms in partition kpart. The label kpart - !! goes over all partitions containing atoms in the - !! A-halo. - !! - !! kpart: A-halo seq. no. of current partition K - !! - !! nahnab(k_in_halo): - !! number of atoms in primary set that are A-neighbours of - !! a given atom in the A-halo, the latter being given by its - !! A-halo sequence number k_in_halo. - !! - !! i_prim(.): sequence number of atom i in primary set, this - !! atom being specified as ith neighbour of atom - !! k in the A-halo - !! - !! ibeg(k_in_halo): - !! address in i_prim(.) where index data for atom k - !! start, the latter being specified by k_in_halo. - !! - !! iaaddr(k_in_halo): - !! address in array a where data for atom k start, - !! the latter being specified by k_in_halo. - !! - !! nbnab(k_in_part): - !! number of B-neighbours of atom k, the latter being - !! specified by its (unpruned) seq. no. in partition K. - !! - !! ibaddr(k_in_part): - !! address in array b where data for atom k start. - !! - !! jch2cad(.): address in array c where data for (i,j) pair start. - !! - !! icad: address in jch2cad where info for atom i starts. - !! - !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being - !! specified as the jth B-neighbour of atom k. - !! - !! ni_in_chalo: total number of atoms in the C-halo. - !! - !! ibpart(.): partition to which each atom j belongs, the latter - !! being specified as jth B-neighbour of atom k. - !! - !! ibseq(.): unpruned sequence number in partition for each - !! atom j, the latter being specified as in ibpart. - !! - !! ibindaddr(k_in_part): - !! address in arrays ibpart(.) and ibseq(.) where - !! data for atom k start. - !! - !! k_off: offset in partition labelling to account for p.b.c. - !! - !! j_halo(.): C-halo sequence number of atom j, the latter being - !! specified in partition labelling. - !! - !! jchbeg(jpart): address in array j_halo(.) where data for - !! partition jpart start. - !! INPUTS - !! - !! - !! USES - !! - !! AUTHOR - !! M.J.Gillan/D.R.Bowler - !! CREATION DATE - !! 25/11/99 - !! MODIFICATION HISTORY - !! 20/06/2001 dave - !! Added ROBODoc header - !! SOURCE - !! - subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & - at, mx_absb, mx_part, mx_iprim, lena, lenb, & - lenc, debug) - use datatypes - use matrix_module - use basic_types, only: primary_set - use primary_module, only: bundle - use numbers, only: zero, one - - implicit none - - ! Passed variables - type(matrix_halo) :: ahalo, chalo - type(matrix_trans) :: at - integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc - integer :: kpart, k_off - real(double) :: a(lena) - real(double) :: b(lenb) - real(double) :: c(lenc) - integer, optional :: debug - ! Remote indices - integer(integ), intent(in) :: ib_nd_acc(:) - integer(integ), intent(in) :: ibaddr(:) - integer(integ), intent(in) :: nbnab(:) - integer(integ), intent(in) :: ibpart(:) - integer(integ), intent(in) :: ibseq(:) - integer(integ), intent(in) :: bndim2(:) - ! Local variables - integer :: jbnab2ch(mx_absb) ! Automatic array - integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg - integer :: n1, n2, n3, nb_nd_kbeg - integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr - real(double), allocatable, dimension(:,:) :: tempb, tempa, tempc - integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen - external :: dgemm - ! OpenMP required indexing variables - integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) - - ! Allocate tempa, tempb, tempc to largest possible size outside the loop - maxnd1 = maxval(ahalo%ndimi) - maxnd2 = maxval(bndim2) - maxnd3 = maxval(ahalo%ndimj) - maxlen = maxval(nbnab) * maxnd2 - allocate(tempa(maxnd1,maxnd3), tempc(maxnd1,maxlen), tempb(maxnd3,maxlen)) - tempa = zero - tempb = zero - tempc = zero - ! Loop over atoms k in current A-halo partn - !write(*,*) "number of iterations in k loop",ahalo%nh_part(kpart) - do k = 1, ahalo%nh_part(kpart) - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr(k_in_part) - nb_nd_kbeg = ib_nd_acc(k_in_part) - nd3 = ahalo%ndimj(k_in_halo) - ! if (PRESENT(debug)) write (21+debug,*) 'Details1: ', k, nb_nd_kbeg - ! for OpenMP sub-array indexing - nd1_1st(1) = 0 - do i = 2, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) - nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) - end do - nd2_1st(1) = 0 - do j = 2, nbnab(k_in_part) - nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) - end do - ! transcription of j from partition to C-halo labelling - do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq(nbkbeg+j-1) - jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - end do - !write(*,*) " number of iterations in i loop", at%n_hnab(k_in_halo) - ! Loop over primary-set A-neighbours of k - !$omp do schedule(runtime) collapse(2) - do i = 1, at%n_hnab(k_in_halo) - ! nabeg = at%i_beg(k_in_halo) + i - 1 - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) - nd1 = ahalo%ndimi(i_in_prim) - nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) - do n1 = 1, nd1 - naaddr = nabeg + nd3 * (n1 - 1) - do n3 = 1, nd3 - tempa(n1,n3) = a(naaddr+n3-1) - end do - end do - icad = (i_in_prim - 1) * chalo%ni_in_halo - sofar = 0 - ! Loop over B-neighbours of atom k - !write(*,*) " number of iterations j loop", nbnab(k_in_part) - do j = 1, nbnab(k_in_part) - nd2 = bndim2(nbkbeg+j-1) - nbbeg = nb_nd_kbeg + nd2_1st(j) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks - ! if (present(debug)) & - ! write (21+debug,*) 'Details2: ', j, nd2, & - ! (nabeg-1)/(nd1*nd3), & - ! (ncbeg-1)/(nd1*nd2), & - ! (nbbeg-1)/(nd2*nd3) -!DIR$ NOPATTERN - do n2 = 1, nd2 - nbaddr = nbbeg + nd3 * (n2 - 1) - do n3 = 1, nd3 - tempb(n3,sofar+n2) = b(nbaddr+n3-1) - end do - end do - sofar = sofar + nd2 - end if - end if ! End of if (j_in_halo /= 0) - end do ! End of j = 1, nbnab - if (sofar > 0) then - ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc - call dgemm('n', 'n', nd1, sofar, nd3, one, tempa, & - maxnd1, tempb, maxnd3, zero, tempc, maxnd1) - end if - sofar = 0 - ! Loop over B-neighbours of atom k - do j = 1, nbnab(k_in_part) - nd2 = bndim2(nbkbeg+j-1) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks - do n2 = 1, nd2 - ncaddr = ncbeg + nd1 * (n2 - 1) - do n1 = 1, nd1 - c(ncaddr+n1-1) = c(ncaddr+n1-1) + tempc(n1,sofar+n2) - end do - end do - sofar = sofar + nd2 - end if - end if - end do ! end of j = 1, nbnab(k_in_part) - end do ! end of i = 1, at%n_hnab -!$omp end do - end do ! end of k = 1, nahpart - deallocate(tempa, tempb, tempc) - return - end subroutine m_kern_max - !!***** - - - !!****f* multiply_kernel/m_kern_min - !! - !! NAME - !! m_kern_min - !! USAGE - !! - !! PURPOSE - !! multiplication kernel for minimal case and extensions thereof. - !! - !! nah_part: the number of atoms in the A-halo that are contained - !! in the current partition K. - !! - !! kseq(k): the unpruned sequence number of atom k in the current - !! partition. `Unpruned' means that the sequence - !! number counts all atoms in the partition, and not just - !! those in the A-halo. The atom in question is specified - !! by its `pruned' sequence number k. - !! - !! k_in_part: temporary variable for current value of kseq(k). - !! - !! k_halo(.): the A-halo sequence number of atom k. The latter is - !! specified by its partition number and its pruned - !! sequence number k in that partition. - !! - !! k_in_halo: temporary variable for current value of k_halo(.) - !! - !! kbeg(kpart): specifies address in k_halo(.) for start of information - !! about atoms in partition kpart. The label kpart - !! goes over all partitions containing atoms in the - !! A-halo. - !! - !! kpart: A-halo seq. no. of current partition K - !! - !! nahnab(k_in_halo): - !! number of atoms in primary set that are A-neighbours of - !! a given atom in the A-halo, the latter being given by its - !! A-halo sequence number k_in_halo. - !! - !! i_prim(.): sequence number of atom i in primary set, this - !! atom being specified as ith neighbour of atom - !! k in the A-halo - !! - !! ibeg(k_in_halo): - !! address in i_prim(.) where index data for atom k - !! start, the latter being specified by k_in_halo. - !! - !! iaaddr(k_in_halo): - !! address in array a where data for atom k start, - !! the latter being specified by k_in_halo. - !! - !! nbnab(k_in_part): - !! number of B-neighbours of atom k, the latter being - !! specified by its (unpruned) seq. no. in partition K. - !! - !! ibaddr(k_in_part): - !! address in array b where data for atom k start. - !! - !! jch2cad(.): address in array ! where data for (i,j) pair start. - !! - !! icad: address in jch2cad where info for atom i starts. - !! - !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being - !! specified as the jth B-neighbour of atom k. - !! - !! ni_in_chalo: total number of atoms in the C-halo. - !! - !! ibpart(.): partition to which each atom j belongs, the latter - !! being specified as jth B-neighbour of atom k. - !! - !! ibseq(.): unpruned sequence number in partition for each - !! atom j, the latter being specified as in ibpart. - !! - !! ibindaddr(k_in_part): - !! address in arrays ibpart(.) and ibseq(.) where - !! data for atom k start. - !! - !! k_off: offset in partition labelling to account for p.b.c. - !! - !! j_halo(.): C-halo sequence number of atom j, the latter being - !! specified in partition labelling. - !! - !! jchbeg(jpart): address in array j_halo(.) where data for - !! partition jpart start. - !! INPUTS - !! - !! - !! USES - !! - !! AUTHOR - !! M.J.Gillan/D.R.Bowler - !! CREATION DATE - !! 25/11/99 - !! MODIFICATION HISTORY - !! 20/06/2001 dave - !! Added ROBODoc header - !! SOURCE - !! - subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & - at, mx_absb, mx_part, mx_iprim, lena, lenb, & - lenc) - use datatypes - use matrix_module - use basic_types, only: primary_set - use primary_module, only: bundle - use numbers, only: one, zero - - implicit none - - ! Passed variables - type(matrix_halo) :: ahalo, chalo - type(matrix_trans) :: at - integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc - integer :: kpart, k_off - ! Remember that a is a local transpose - real(double) :: a(lena) - real(double) :: b(lenb) - real(double) :: c(lenc) - ! dimension declarations - integer(integ), intent(in) :: ib_nd_acc(:) - integer(integ), intent(in) :: ibaddr(:) - integer(integ), intent(in) :: nbnab(:) - integer(integ), intent(in) :: ibpart(:) - integer(integ), intent(in) :: ibseq(:) - integer(integ), intent(in) :: bndim2(:) - ! Local variables - integer :: jbnab2ch(mx_absb) - integer :: k, k_in_part, k_in_halo, nbkbeg, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg - integer :: n1, n2, n3, nb_nd_kbeg - integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr - integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen - real(double), allocatable, dimension(:,:) :: tempb, tempc - external :: dgemm - ! OpenMP required indexing variables - integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) - - maxnd1 = maxval(ahalo%ndimi) - maxnd2 = maxval(bndim2) - maxnd3 = maxval(ahalo%ndimj) - maxlen = maxval(nbnab) * maxnd2 - allocate(tempb(maxnd3,maxlen), tempc(maxlen,maxnd1)) - tempb = zero - tempc = zero - ! Loop over atoms k in current A-halo partn - do k = 1, ahalo%nh_part(kpart) - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr(k_in_part) - nb_nd_kbeg = ib_nd_acc(k_in_part) - nd3 = ahalo%ndimj(k_in_halo) - ! for OpenMP sub-array indexing - nd1_1st(1) = 0 - do i = 2, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) - nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) - end do - nd2_1st(1) = 0 - do j = 2, nbnab(k_in_part) - nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) - end do - ! transcription of j from partition to C-halo labelling - do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq(nbkbeg+j-1) - jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - end do - ! Loop over primary-set A-neighbours of k - !$omp do schedule(runtime) collapse(2) - do i = 1, at%n_hnab(k_in_halo) - ! nabeg = at%i_beg(k_in_halo) + i - 1 - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) - nd1 = ahalo%ndimi(i_in_prim) - nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) - icad = (i_in_prim-1) * chalo%ni_in_halo - sofar = 0 - ! Loop over B-neighbours of atom k - do j = 1, nbnab(k_in_part) - ! nbbeg = nbkbeg + j - 1 - nd2 = bndim2(nbkbeg+j-1) - nbbeg = nb_nd_kbeg + nd2_1st(j) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ! nd2 = chalo%ndimj(j_in_halo) - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks -!DIR$ NOPATTERN - do n2 = 1, nd2 - nbaddr = nbbeg + nd3 * (n2 - 1) - ncaddr = ncbeg + nd1 * (n2 - 1) - do n3 = 1, nd3 - tempb(n3,sofar+n2) = b(nbaddr+n3-1) - end do - do n1 = 1, nd1 - tempc(sofar+n2,n1) = c(ncaddr+n1-1) - end do - end do - sofar = sofar + nd2 - end if - end if - end do - if (sofar > 0) then - ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc - call dgemm('n', 'n', nd3, nd1, sofar, one, tempb, & - maxnd3, tempc, maxlen, one, a(nabeg:), nd3) - end if - end do -!$omp end do - end do - deallocate(tempb, tempc) - return - end subroutine m_kern_min - !!***** - -end module multiply_kernel - diff --git a/src/multiply_kernel_ompGemm_m_parallelj.f90 b/src/multiply_kernel_ompGemm_m_parallelj.f90 deleted file mode 100644 index 5763a2796..000000000 --- a/src/multiply_kernel_ompGemm_m_parallelj.f90 +++ /dev/null @@ -1,493 +0,0 @@ -! -*- mode: F90; mode: font-lock -*- -! ------------------------------------------------------------------------------ -! $Id$ -! ------------------------------------------------------------------------------ -! Module multiply_kernel -! ------------------------------------------------------------------------------ -! Code area 2: matrices -! ------------------------------------------------------------------------------ - -!!****h* Conquest/multiply_kernel -!! NAME -!! multiply_kernel -!! PURPOSE -!! Contains the matrix multiplication kernel subroutines used for -!! Conquest matrix multiplication. This is one of the hottest part -!! of the code. -!! |---------------------------------------------| -!! | This is the version using GEMM library call | -!! |---------------------------------------------| -!! AUTHOR -!! L.Tong -!! CREATION DATE -!! 2012/08/28 -!! MODIFICATION HISTORY -!! SOURCE -!! -module multiply_kernel - -!!***** - -contains - - !!****f* multiply_kernel/m_kern_max - !! - !! NAME - !! m_kern_max - !! USAGE - !! - !! PURPOSE - !! multiplication kernel for maximal case and reductions thereof. - !! - !! nah_part: the number of atoms in the A-halo that are contained - !! in the current partition K. - !! - !! kseq(k): the unpruned sequence number of atom k in the current - !! partition. `Unpruned' means that the sequence - !! number counts all atoms in the partition, and not just - !! those in the A-halo. The atom in question is specified - !! by its `pruned' sequence number k. - !! - !! k_in_part: temporary variable for current value of kseq(k). - !! - !! k_halo(.): the A-halo sequence number of atom k. The latter is - !! specified by its partition number and its pruned - !! sequence number k in that partition. - !! - !! k_in_halo: temporary variable for current value of k_halo(.) - !! - !! kbeg(kpart): specifies address in k_halo(.) for start of information - !! about atoms in partition kpart. The label kpart - !! goes over all partitions containing atoms in the - !! A-halo. - !! - !! kpart: A-halo seq. no. of current partition K - !! - !! nahnab(k_in_halo): - !! number of atoms in primary set that are A-neighbours of - !! a given atom in the A-halo, the latter being given by its - !! A-halo sequence number k_in_halo. - !! - !! i_prim(.): sequence number of atom i in primary set, this - !! atom being specified as ith neighbour of atom - !! k in the A-halo - !! - !! ibeg(k_in_halo): - !! address in i_prim(.) where index data for atom k - !! start, the latter being specified by k_in_halo. - !! - !! iaaddr(k_in_halo): - !! address in array a where data for atom k start, - !! the latter being specified by k_in_halo. - !! - !! nbnab(k_in_part): - !! number of B-neighbours of atom k, the latter being - !! specified by its (unpruned) seq. no. in partition K. - !! - !! ibaddr(k_in_part): - !! address in array b where data for atom k start. - !! - !! jch2cad(.): address in array c where data for (i,j) pair start. - !! - !! icad: address in jch2cad where info for atom i starts. - !! - !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being - !! specified as the jth B-neighbour of atom k. - !! - !! ni_in_chalo: total number of atoms in the C-halo. - !! - !! ibpart(.): partition to which each atom j belongs, the latter - !! being specified as jth B-neighbour of atom k. - !! - !! ibseq(.): unpruned sequence number in partition for each - !! atom j, the latter being specified as in ibpart. - !! - !! ibindaddr(k_in_part): - !! address in arrays ibpart(.) and ibseq(.) where - !! data for atom k start. - !! - !! k_off: offset in partition labelling to account for p.b.c. - !! - !! j_halo(.): C-halo sequence number of atom j, the latter being - !! specified in partition labelling. - !! - !! jchbeg(jpart): address in array j_halo(.) where data for - !! partition jpart start. - !! INPUTS - !! - !! - !! USES - !! - !! AUTHOR - !! M.J.Gillan/D.R.Bowler - !! CREATION DATE - !! 25/11/99 - !! MODIFICATION HISTORY - !! 20/06/2001 dave - !! Added ROBODoc header - !! SOURCE - !! - subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & - at, mx_absb, mx_part, mx_iprim, lena, lenb, & - lenc, debug) - use datatypes - use matrix_module - use basic_types, only: primary_set - use primary_module, only: bundle - use numbers, only: zero, one - - implicit none - - ! Passed variables - type(matrix_halo) :: ahalo, chalo - type(matrix_trans) :: at - integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc - integer :: kpart, k_off - real(double) :: a(lena) - real(double) :: b(lenb) - real(double) :: c(lenc) - integer, optional :: debug - ! Remote indices - integer(integ) :: ib_nd_acc(mx_part) - integer(integ) :: ibaddr(mx_part) - integer(integ) :: nbnab(mx_part) - integer(integ) :: ibpart(mx_part*mx_absb) - integer(integ) :: ibseq(mx_part*mx_absb) - integer(integ) :: bndim2(mx_part*mx_absb) - ! Local variables - integer :: jbnab2ch(mx_absb) ! Automatic array - integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg - integer :: n1, n2, n3, nb_nd_kbeg - integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr - real(double), allocatable, dimension(:,:) :: tempb, tempa, tempc - integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen - external :: dgemm - ! OpenMP required indexing variables - integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) - - ! Allocate tempa, tempb, tempc to largest possible size outside the loop - maxnd1 = maxval(ahalo%ndimi) - maxnd2 = maxval(bndim2) - maxnd3 = maxval(ahalo%ndimj) - maxlen = maxval(nbnab) * maxnd2 - allocate(tempa(maxnd1,maxnd3), tempc(maxnd1,maxlen), tempb(maxnd3,maxlen)) - tempa = zero - tempb = zero - tempc = zero - ! Loop over atoms k in current A-halo partn - do k = 1, ahalo%nh_part(kpart) - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr(k_in_part) - nb_nd_kbeg = ib_nd_acc(k_in_part) - nd3 = ahalo%ndimj(k_in_halo) - ! if (PRESENT(debug)) write (21+debug,*) 'Details1: ', k, nb_nd_kbeg - ! for OpenMP sub-array indexing - nd1_1st(1) = 0 - do i = 2, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) - nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) - end do - nd2_1st(1) = 0 - do j = 2, nbnab(k_in_part) - nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) - end do - ! transcription of j from partition to C-halo labelling - do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq(nbkbeg+j-1) - jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - end do - ! Loop over primary-set A-neighbours of k - do i = 1, at%n_hnab(k_in_halo) - ! nabeg = at%i_beg(k_in_halo) + i - 1 - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) - nd1 = ahalo%ndimi(i_in_prim) - nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) - do n1 = 1, nd1 - naaddr = nabeg + nd3 * (n1 - 1) - do n3 = 1, nd3 - tempa(n1,n3) = a(naaddr+n3-1) - end do - end do - icad = (i_in_prim - 1) * chalo%ni_in_halo - sofar = 0 - ! Loop over B-neighbours of atom k - !$omp do schedule(runtime) - do j = 1, nbnab(k_in_part) - nd2 = bndim2(nbkbeg+j-1) - nbbeg = nb_nd_kbeg + nd2_1st(j) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks - ! if (present(debug)) & - ! write (21+debug,*) 'Details2: ', j, nd2, & - ! (nabeg-1)/(nd1*nd3), & - ! (ncbeg-1)/(nd1*nd2), & - ! (nbbeg-1)/(nd2*nd3) -!DIR$ NOPATTERN - do n2 = 1, nd2 - nbaddr = nbbeg + nd3 * (n2 - 1) - do n3 = 1, nd3 - tempb(n3,sofar+n2) = b(nbaddr+n3-1) - end do - end do - sofar = sofar + nd2 - end if - end if ! End of if (j_in_halo /= 0) - end do ! End of j = 1, nbnab - !$omp end do - if (sofar > 0) then - ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc - call dgemm('n', 'n', nd1, sofar, nd3, one, tempa, & - maxnd1, tempb, maxnd3, zero, tempc, maxnd1) - end if - sofar = 0 - ! Loop over B-neighbours of atom k - !$omp do schedule(runtime) - do j = 1, nbnab(k_in_part) - nd2 = bndim2(nbkbeg+j-1) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks - do n2 = 1, nd2 - ncaddr = ncbeg + nd1 * (n2 - 1) - do n1 = 1, nd1 - c(ncaddr+n1-1) = c(ncaddr+n1-1) + tempc(n1,sofar+n2) - end do - end do - sofar = sofar + nd2 - end if - end if - end do ! end of j = 1, nbnab(k_in_part) - !$omp end do - end do ! end of i = 1, at%n_hnab - end do ! end of k = 1, nahpart - deallocate(tempa, tempb, tempc) - return - end subroutine m_kern_max - !!***** - - - !!****f* multiply_kernel/m_kern_min - !! - !! NAME - !! m_kern_min - !! USAGE - !! - !! PURPOSE - !! multiplication kernel for minimal case and extensions thereof. - !! - !! nah_part: the number of atoms in the A-halo that are contained - !! in the current partition K. - !! - !! kseq(k): the unpruned sequence number of atom k in the current - !! partition. `Unpruned' means that the sequence - !! number counts all atoms in the partition, and not just - !! those in the A-halo. The atom in question is specified - !! by its `pruned' sequence number k. - !! - !! k_in_part: temporary variable for current value of kseq(k). - !! - !! k_halo(.): the A-halo sequence number of atom k. The latter is - !! specified by its partition number and its pruned - !! sequence number k in that partition. - !! - !! k_in_halo: temporary variable for current value of k_halo(.) - !! - !! kbeg(kpart): specifies address in k_halo(.) for start of information - !! about atoms in partition kpart. The label kpart - !! goes over all partitions containing atoms in the - !! A-halo. - !! - !! kpart: A-halo seq. no. of current partition K - !! - !! nahnab(k_in_halo): - !! number of atoms in primary set that are A-neighbours of - !! a given atom in the A-halo, the latter being given by its - !! A-halo sequence number k_in_halo. - !! - !! i_prim(.): sequence number of atom i in primary set, this - !! atom being specified as ith neighbour of atom - !! k in the A-halo - !! - !! ibeg(k_in_halo): - !! address in i_prim(.) where index data for atom k - !! start, the latter being specified by k_in_halo. - !! - !! iaaddr(k_in_halo): - !! address in array a where data for atom k start, - !! the latter being specified by k_in_halo. - !! - !! nbnab(k_in_part): - !! number of B-neighbours of atom k, the latter being - !! specified by its (unpruned) seq. no. in partition K. - !! - !! ibaddr(k_in_part): - !! address in array b where data for atom k start. - !! - !! jch2cad(.): address in array ! where data for (i,j) pair start. - !! - !! icad: address in jch2cad where info for atom i starts. - !! - !! jbnab2ch(.): the C-halo seq. no. of atom j, the latter being - !! specified as the jth B-neighbour of atom k. - !! - !! ni_in_chalo: total number of atoms in the C-halo. - !! - !! ibpart(.): partition to which each atom j belongs, the latter - !! being specified as jth B-neighbour of atom k. - !! - !! ibseq(.): unpruned sequence number in partition for each - !! atom j, the latter being specified as in ibpart. - !! - !! ibindaddr(k_in_part): - !! address in arrays ibpart(.) and ibseq(.) where - !! data for atom k start. - !! - !! k_off: offset in partition labelling to account for p.b.c. - !! - !! j_halo(.): C-halo sequence number of atom j, the latter being - !! specified in partition labelling. - !! - !! jchbeg(jpart): address in array j_halo(.) where data for - !! partition jpart start. - !! INPUTS - !! - !! - !! USES - !! - !! AUTHOR - !! M.J.Gillan/D.R.Bowler - !! CREATION DATE - !! 25/11/99 - !! MODIFICATION HISTORY - !! 20/06/2001 dave - !! Added ROBODoc header - !! SOURCE - !! - subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, a, b, c, ahalo, chalo, & - at, mx_absb, mx_part, mx_iprim, lena, lenb, & - lenc) - use datatypes - use matrix_module - use basic_types, only: primary_set - use primary_module, only: bundle - use numbers, only: one, zero - - implicit none - - ! Passed variables - type(matrix_halo) :: ahalo, chalo - type(matrix_trans) :: at - integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc - integer :: kpart, k_off - ! Remember that a is a local transpose - real(double) :: a(lena) - real(double) :: b(lenb) - real(double) :: c(lenc) - ! dimension declarations - integer :: ibaddr(mx_part) - integer :: ib_nd_acc(mx_part) - integer :: nbnab(mx_part) - integer :: ibpart(mx_part*mx_absb) - integer :: ibseq(mx_part*mx_absb) - integer :: bndim2(mx_part*mx_absb) - ! Local variables - integer :: jbnab2ch(mx_absb) - integer :: k, k_in_part, k_in_halo, nbkbeg, j, jpart, jseq - integer :: i, nabeg, i_in_prim, icad, nbbeg, j_in_halo, ncbeg - integer :: n1, n2, n3, nb_nd_kbeg - integer :: nd1, nd2, nd3 - integer :: naaddr, nbaddr, ncaddr - integer :: sofar, maxnd1, maxnd2, maxnd3, maxlen - real(double), allocatable, dimension(:,:) :: tempb, tempc - external :: dgemm - ! OpenMP required indexing variables - integer :: nd1_1st(at%mx_halo), nd2_1st(mx_absb) - - maxnd1 = maxval(ahalo%ndimi) - maxnd2 = maxval(bndim2) - maxnd3 = maxval(ahalo%ndimj) - maxlen = maxval(nbnab) * maxnd2 - allocate(tempb(maxnd3,maxlen), tempc(maxlen,maxnd1)) - tempb = zero - tempc = zero - ! Loop over atoms k in current A-halo partn - do k = 1, ahalo%nh_part(kpart) - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr(k_in_part) - nb_nd_kbeg = ib_nd_acc(k_in_part) - nd3 = ahalo%ndimj(k_in_halo) - ! for OpenMP sub-array indexing - nd1_1st(1) = 0 - do i = 2, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-2) - nd1_1st(i) = nd1_1st(i-1) + nd3 * ahalo%ndimi(i_in_prim) - end do - nd2_1st(1) = 0 - do j = 2, nbnab(k_in_part) - nd2_1st(j) = nd2_1st(j-1) + nd3 * bndim2(nbkbeg+j-2) - end do - ! transcription of j from partition to C-halo labelling - do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq(nbkbeg+j-1) - jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - end do - ! Loop over primary-set A-neighbours of k - do i = 1, at%n_hnab(k_in_halo) - ! nabeg = at%i_beg(k_in_halo) + i - 1 - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) - nd1 = ahalo%ndimi(i_in_prim) - nabeg = at%i_nd_beg(k_in_halo) + nd1_1st(i) - icad = (i_in_prim-1) * chalo%ni_in_halo - sofar = 0 - ! Loop over B-neighbours of atom k - !$omp do schedule(runtime) - do j = 1, nbnab(k_in_part) - ! nbbeg = nbkbeg + j - 1 - nd2 = bndim2(nbkbeg+j-1) - nbbeg = nb_nd_kbeg + nd2_1st(j) - j_in_halo = jbnab2ch(j) - if (j_in_halo /= 0) then - ! nd2 = chalo%ndimj(j_in_halo) - ncbeg = chalo%i_h2d(icad+j_in_halo) - if (ncbeg /= 0) then ! multiplication of ndim x ndim blocks -!DIR$ NOPATTERN - do n2 = 1, nd2 - nbaddr = nbbeg + nd3 * (n2 - 1) - ncaddr = ncbeg + nd1 * (n2 - 1) - do n3 = 1, nd3 - tempb(n3,sofar+n2) = b(nbaddr+n3-1) - end do - do n1 = 1, nd1 - tempc(sofar+n2,n1) = c(ncaddr+n1-1) - end do - end do - sofar = sofar + nd2 - end if - end if - end do - !$omp end do - if (sofar > 0) then - ! m, n, k, alpha, a, lda, b, ldb, beta, c, ldc - call dgemm('n', 'n', nd3, nd1, sofar, one, tempb, & - maxnd3, tempc, maxlen, one, a(nabeg:), nd3) - end if - end do - end do - deallocate(tempb, tempc) - return - end subroutine m_kern_min - !!***** - -end module multiply_kernel - From f5340394f48a216f9c74257441c1462b2f88ef0a Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 21 Mar 2024 12:33:46 +0000 Subject: [PATCH 101/249] Clean up code and comments --- src/multiply_kernel_ompGemm_m.f90 | 25 ++++++++++--------------- 1 file changed, 10 insertions(+), 15 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 4bc90b0e4..680f5bb56 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -187,31 +187,26 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & k, kpart, k_off, ahalo, chalo, at, & ib_nd_acc, ibaddr, nbnab, ibpart, ibseq, bndim2) - ! Create a pointer that re-indexes B as a 2D array for the dgemm call + ! Compute indices to B for dgemm call nd2 = bndim2(nbkbeg + nbnab(k_in_part)) nbbeg = nd2_vector(1) nbend = nd2_vector(nbnab(k_in_part)) + nd3 * nd2 - 1 tbend = nd2_array(nbnab(k_in_part)) + nd2 - 1 - !pointb(1:nd3, 1:tbend) => b(nd2_vector(1):nbend) - ! Loop over primary-set A-neighbours of k !$omp do schedule(runtime) - do i = 1, at%n_hnab(k_in_halo) + ANeighbours: do i = 1, at%n_hnab(k_in_halo) i_in_prim = at%i_prim(at%i_beg(k_in_halo) + i - 1) icad = (i_in_prim - 1) * chalo%ni_in_halo - ! Create a pointer that re-indexes A as a 2D array for the dgemm call + ! Compute indices to A for dgemm call nd1 = ahalo%ndimi(i_in_prim) nabeg = at%i_nd_beg(k_in_halo) + nd1_vector(i) naend = nabeg + (nd1 * nd3 - 1) - !pointa(1:nd3, 1:nd1) => a(nabeg:naend) - ! ! Compute A*B using pointa and pointb and store the result in tempc - ! call dgemm('t', 'n', nd1, tbend, nd3, one, pointa, & - ! nd3, pointb, nd3, zero, tempc, maxnd1) - call dgemm('t', 'n', nd1, tbend, nd3, one, a(nabeg:naend), & - nd3, b(nbbeg:nbend), nd3, zero, tempc, maxnd1) + ! Compute A*B using and store the result in tempc + call dgemm('t', 'n', nd1, tbend, nd3, one, A(nabeg:naend), & + nd3, B(nbbeg:nbend), nd3, zero, tempc, maxnd1) ! Copy result back from tempc and add to C copy_c: do j = 1, nbnab(k_in_part) @@ -227,7 +222,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end if end do copy_c - end do ! end of i = 1, at%n_hnab + end do ANeighbours !$omp end do end do ! end of k = 1, nahpart deallocate(tempc) @@ -387,8 +382,8 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & k, kpart, k_off, ahalo, chalo, at, & ib_nd_acc, ibaddr, nbnab, ibpart, ibseq, bndim2) -!$omp do schedule(runtime) ! Loop over primary-set A-neighbours of k + !$omp do schedule(runtime) do i = 1, at%n_hnab(k_in_halo) i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) nd1 = ahalo%ndimi(i_in_prim) @@ -485,7 +480,7 @@ subroutine precompute_indices(jbnab2ch, nd1_vector, nd2_vector, nd2_array, & end do ! transcription of j from partition to C-halo labelling - copy_b: do j = 1, nbnab(k_in_part) + do j = 1, nbnab(k_in_part) ! Also precompute jbnab2ch to be used later in the parallel loop. jpart = ibpart(nbkbeg + j) + k_off jseq = ibseq(nbkbeg + j) @@ -497,7 +492,7 @@ subroutine precompute_indices(jbnab2ch, nd1_vector, nd2_vector, nd2_array, & nd2_array(j) = nd2_array(j - 1) + nd2_prev end if - end do copy_b + end do end subroutine precompute_indices From 1bea12a1069ca14fca8f176e59d05edeedf0cfcb Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 21 Mar 2024 15:45:06 +0000 Subject: [PATCH 102/249] Revert inefficient vectorized copies, add explaining comment --- src/multiply_kernel_ompGemm_m.f90 | 34 ++++++++++++++++++------------- 1 file changed, 20 insertions(+), 14 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 680f5bb56..1ecbf7e72 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -357,7 +357,8 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Local variables integer :: jbnab2ch(mx_absb) integer :: i,j,k, k_in_halo, k_in_part, nbkbeg - integer :: nabeg, i_in_prim, icad, nbbeg, nbend, ncbeg, ncend + integer :: nabeg, i_in_prim, icad, nbbeg + integer :: n2, nbaddr, ncaddr integer :: n2beg, n2end integer :: nb_nd_kbeg integer :: nd1, nd2, nd3 @@ -399,19 +400,24 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & nd2 = bndim2(nbkbeg + j) nbbeg = nd2_vector(j) - nbend = nbbeg + nd3 * nd2 - 1 - ncend = ncbeg + nd1 * nd2 - 1 - n2beg = sofar + 1 - n2end = sofar + nd2 - tempb(1:nd3, n2beg:n2end) = reshape(b(nbbeg:nbend), [nd3, nd2], order=[1,2]) - tempc(n2beg:n2end, 1:nd1) = reshape(c(ncbeg:ncend), [nd2, nd1], order=[2,1]) - - ! do n2 = 1, nd2 - ! nbaddr = nbbeg + nd3 * (n2 - 1) - ! ncaddr = ncbeg + nd1 * (n2 - 1) - ! tempb(1:nd3,sofar+n2) = b(nbaddr:nbaddr+nd3-1) - ! tempc(sofar+n2,1:nd1) = c(ncaddr:ncaddr+nd1-1) - ! end do + ! Vectorized version of temporary copies. Intel ifort compiler 2021.6 + ! on myriad + ! compiles the memory copies into AVX2 instructions, but efficiency + ! is poor in the test cases I tried because nd1 and nd3 are small. + ! Tuomas Koskela (ARC) 21 Mar 2024 eCSE08 project + ! nbend = nbbeg + nd3 * nd2 - 1 + ! ncend = ncbeg + nd1 * nd2 - 1 + ! n2beg = sofar + 1 + ! n2end = sofar + nd2 + ! tempb(1:nd3, n2beg:n2end) = reshape(b(nbbeg:nbend), [nd3, nd2], order=[1,2]) + ! tempc(n2beg:n2end, 1:nd1) = reshape(c(ncbeg:ncend), [nd2, nd1], order=[2,1]) + + do n2 = 1, nd2 + nbaddr = nbbeg + nd3 * (n2 - 1) + ncaddr = ncbeg + nd1 * (n2 - 1) + tempb(1:nd3,sofar+n2) = b(nbaddr:nbaddr+nd3-1) + tempc(sofar+n2,1:nd1) = c(ncaddr:ncaddr+nd1-1) + end do sofar = sofar + nd2 From 6cecd58ddea542513623ffdd59d52fa36b7dc96e Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 21 Mar 2024 15:49:09 +0000 Subject: [PATCH 103/249] Add missing variable declaration --- src/multiply_kernel_ompGemm_m.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 1ecbf7e72..cb0eeba5a 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -357,7 +357,7 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Local variables integer :: jbnab2ch(mx_absb) integer :: i,j,k, k_in_halo, k_in_part, nbkbeg - integer :: nabeg, i_in_prim, icad, nbbeg + integer :: nabeg, i_in_prim, icad, nbbeg, ncbeg integer :: n2, nbaddr, ncaddr integer :: n2beg, n2end integer :: nb_nd_kbeg From 4fddbce7d2665c5ae8aef8f46ff92d40966ac626 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Thu, 21 Mar 2024 16:03:38 +0000 Subject: [PATCH 104/249] Rename myriad make file to new convention --- src/system/{system.myriad.ucl.ac.uk.make => system.myriad.make} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename src/system/{system.myriad.ucl.ac.uk.make => system.myriad.make} (100%) diff --git a/src/system/system.myriad.ucl.ac.uk.make b/src/system/system.myriad.make similarity index 100% rename from src/system/system.myriad.ucl.ac.uk.make rename to src/system/system.myriad.make From 64e12820ef59f2732ff1ec77b7d6df0912edf929 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Fri, 22 Mar 2024 15:30:01 +0000 Subject: [PATCH 105/249] Add system.make file for archer2 --- src/system/system.archer2.make | 56 ++++++++++++++++++++++++++++++++++ 1 file changed, 56 insertions(+) create mode 100644 src/system/system.archer2.make diff --git a/src/system/system.archer2.make b/src/system/system.archer2.make new file mode 100644 index 000000000..a412feb84 --- /dev/null +++ b/src/system/system.archer2.make @@ -0,0 +1,56 @@ +# This is a system-specific makefile for ARCHER2. +# See https://docs.archer2.ac.uk/ for user documentation +# This works with the gnu programming environment +# Starting from default modules, use +# module rm PrgEnv-cray +# module load PrgEnv-gnu + +# Set compilers +FC=mpif90 + +# OpenMP flags +# Set this to "OMPFLAGS= " if compiling without openmp +# Set this to "OMPFLAGS= -fopenmp" if compiling with openmp +OMPFLAGS=-fopenmp +# Set this to "OMP_DUMMY = " if compiling without openmp +# Set this to "OMP_DUMMY = " if compiling with openmp +OMP_DUMMY= + +# Set BLAS and LAPACK libraries +BLAS= +# Full scalapack library call; remove -lscalapack if using dummy diag module. +# If using OpenMPI, use -lscalapack-openmpi instead. +# If using Cray-libsci, use -llibsci_cray_mpi instead. +SCALAPACK= + +# LibXC: choose between LibXC compatibility below or Conquest XC library + +# Conquest XC library +XC_LIBRARY = CQ +XC_LIB = +XC_COMPFLAGS = + +# LibXC compatibility. Archer2 doesn't provide a module for LibXC, to use it +# install it under your user directory and link as in the example below +#XC_LIBRARY = LibXC_v5 +#XC_LIB = -L/mnt/lustre/a2fs-work2/work/ecseah10/ecseah10/tk-ecse08/excalibur-tests/benchmarks/spack/archer2/compute-node/opt/linux-sles15-zen2/gcc-11.2.0/libxc-5.2.3-sq6g4ckyvauupz6rfd2f5uwqp47cb5bl/lib -lxcf90 -lxc +#XC_COMPFLAGS = -I/mnt/lustre/a2fs-work2/work/ecseah10/ecseah10/tk-ecse08/excalibur-tests/benchmarks/spack/archer2/compute-node/opt/linux-sles15-zen2/gcc-11.2.0/libxc-5.2.3-sq6g4ckyvauupz6rfd2f5uwqp47cb5bl/include + +# Set FFT library +FFT_LIB=-L/opt/cray/pe/fftw/3.3.10.3/x86_rome/lib -lfftw3 +FFT_OBJ=fft_fftw3.o + +LIBS= $(FFT_LIB) $(XC_LIB) $(BLAS) + +# Compilation flags +# NB for gcc10 you need to add -fallow-argument-mismatch +COMPFLAGS= -O3 -fallow-argument-mismatch -fopenmp $(XC_COMPFLAGS) + +# Linking flags +LINKFLAGS= -fopenmp -L$(LIBSCI_BASE_DIR)/gnu/9.1/x86_64/lib -lsci_gnu_mpi_mp -lsci_gnu_mp + + +# Matrix multiplication kernel type +MULT_KERN = ompGemm_m +# Use dummy DiagModule or not +DIAG_DUMMY = From 119c2aaafed1048c18c461be913ef440b9a869de Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Fri, 22 Mar 2024 15:35:57 +0000 Subject: [PATCH 106/249] Get fftw lib path from module --- src/system/system.archer2.make | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/system/system.archer2.make b/src/system/system.archer2.make index a412feb84..caffdfa74 100644 --- a/src/system/system.archer2.make +++ b/src/system/system.archer2.make @@ -1,9 +1,10 @@ # This is a system-specific makefile for ARCHER2. # See https://docs.archer2.ac.uk/ for user documentation # This works with the gnu programming environment +# and the cray-fftw module # Starting from default modules, use -# module rm PrgEnv-cray -# module load PrgEnv-gnu +# module swap PrgEnv-cray PrgEnv-gnu +# module load cray-fftw # Set compilers FC=mpif90 @@ -37,7 +38,7 @@ XC_COMPFLAGS = #XC_COMPFLAGS = -I/mnt/lustre/a2fs-work2/work/ecseah10/ecseah10/tk-ecse08/excalibur-tests/benchmarks/spack/archer2/compute-node/opt/linux-sles15-zen2/gcc-11.2.0/libxc-5.2.3-sq6g4ckyvauupz6rfd2f5uwqp47cb5bl/include # Set FFT library -FFT_LIB=-L/opt/cray/pe/fftw/3.3.10.3/x86_rome/lib -lfftw3 +FFT_LIB=-L$(FFTW_ROOT)/lib -lfftw3 FFT_OBJ=fft_fftw3.o LIBS= $(FFT_LIB) $(XC_LIB) $(BLAS) From 7ebcc8e766f37abe5ca1cb3483fdb09bb1eacb43 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Fri, 22 Mar 2024 15:36:54 +0000 Subject: [PATCH 107/249] Clarify comments --- src/system/system.archer2.make | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/system/system.archer2.make b/src/system/system.archer2.make index caffdfa74..271ccc100 100644 --- a/src/system/system.archer2.make +++ b/src/system/system.archer2.make @@ -1,7 +1,7 @@ # This is a system-specific makefile for ARCHER2. # See https://docs.archer2.ac.uk/ for user documentation -# This works with the gnu programming environment -# and the cray-fftw module +# This requires the gnu programming environment +# and the cray-libsci and cray-fftw modules # Starting from default modules, use # module swap PrgEnv-cray PrgEnv-gnu # module load cray-fftw From 3f6a49ab41baa0654a89bfe8cd8ed17890d33954 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Wed, 27 Mar 2024 10:38:52 +0000 Subject: [PATCH 108/249] Add system.make file for cosma --- src/system/system.cosma.make | 42 ++++++++++++++++++++++++++++++++++++ 1 file changed, 42 insertions(+) create mode 100644 src/system/system.cosma.make diff --git a/src/system/system.cosma.make b/src/system/system.cosma.make new file mode 100644 index 000000000..9422488be --- /dev/null +++ b/src/system/system.cosma.make @@ -0,0 +1,42 @@ +# system.make for cosma8 (apr 2023) +# For user docs see https://cosma.readthedocs.io/en/latest/ +# load these modules +# module load intel_comp/2022.3.0 compiler mpi mkl +# module load fftw/3.3.10cosma8 + + +# Set compilers +#FC=scorep --user mpif90 +#F77=scorep --user mpif77 +FC=mpif90 +F77=mpif77 + +# Linking flags +LINKFLAGS= ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a ${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl -fopenmp +ARFLAGS= + +# Compilation flags +# NB for gcc10 you need to add -fallow-argument-mismatch +COMPFLAGS= -g -fopenmp -O3 $(XC_COMPFLAGS) -I${MKLROOT}/include/intel64/lp64 -I"${MKLROOT}/include" -fno-omit-frame-pointer -xHost +COMPFLAGS_F77= $(COMPFLAGS) + +# LibXC compatibility (LibXC below) or Conquest XC library + +# Conquest XC library +XC_LIBRARY = CQ +XC_LIB = +XC_COMPFLAGS = + +# Set FFT library +FFT_LIB=-lmkl_rt +FFT_OBJ=fft_fftw3.o + +# Full library call; remove scalapack if using dummy diag module +LIBS= $(FFT_LIB) $(XC_LIB) + +# Matrix multiplication kernel type +MULT_KERN = default +# Use dummy DiagModule or not +DIAG_DUMMY = + + From 8153ae8280d5b6835c870b475fb7b0f0edec489e Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Wed, 27 Mar 2024 16:29:42 +0000 Subject: [PATCH 109/249] link to non-threaded libs --- src/system/system.archer2.make | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/system/system.archer2.make b/src/system/system.archer2.make index 271ccc100..e7bfd6fdd 100644 --- a/src/system/system.archer2.make +++ b/src/system/system.archer2.make @@ -48,7 +48,7 @@ LIBS= $(FFT_LIB) $(XC_LIB) $(BLAS) COMPFLAGS= -O3 -fallow-argument-mismatch -fopenmp $(XC_COMPFLAGS) # Linking flags -LINKFLAGS= -fopenmp -L$(LIBSCI_BASE_DIR)/gnu/9.1/x86_64/lib -lsci_gnu_mpi_mp -lsci_gnu_mp +LINKFLAGS= -fopenmp -L$(LIBSCI_BASE_DIR)/gnu/9.1/x86_64/lib -lsci_gnu_mpi -lsci_gnu # Matrix multiplication kernel type From e73356c0000e10e8364471b85ef2068c25975a62 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Wed, 27 Mar 2024 17:25:42 +0000 Subject: [PATCH 110/249] remove commented scorep lines --- src/system/system.cosma.make | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/system/system.cosma.make b/src/system/system.cosma.make index 9422488be..965007117 100644 --- a/src/system/system.cosma.make +++ b/src/system/system.cosma.make @@ -1,13 +1,11 @@ # system.make for cosma8 (apr 2023) # For user docs see https://cosma.readthedocs.io/en/latest/ -# load these modules +# This has been tested using the following modules: # module load intel_comp/2022.3.0 compiler mpi mkl # module load fftw/3.3.10cosma8 # Set compilers -#FC=scorep --user mpif90 -#F77=scorep --user mpif77 FC=mpif90 F77=mpif77 From ee05240bdc3f46e4919058a4b4bb362d8e96a592 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Mon, 15 Apr 2024 11:27:07 +0100 Subject: [PATCH 111/249] Correct indexing error The m/zeta indexing is the wrong way around, leading to completely wrong projection onto m-values. This is now fixed. --- tools/PostProcessing/process_module.f90 | 33 ++++++++++++------------- 1 file changed, 16 insertions(+), 17 deletions(-) diff --git a/tools/PostProcessing/process_module.f90 b/tools/PostProcessing/process_module.f90 index fbdc6c3d2..17fdb09e6 100644 --- a/tools/PostProcessing/process_module.f90 +++ b/tools/PostProcessing/process_module.f90 @@ -458,7 +458,7 @@ subroutine process_pdos ! Local variables integer :: i_band, i_kp, i_spin, n_DOS_wid, n_band, n_min, n_max, i, i_atom,max_nsf, i_spec, & - i_l, nzeta, sf_offset, max_l, norbs, i_m, i_band_c + i_l, nzeta, sf_offset, max_l, norbs, i_m, i_band_c, i_z real(double) :: Ebin, dE_DOS, a, pf_DOS, spin_fac, coeff, check_electrons real(double), dimension(:,:,:), allocatable :: pDOS real(double), dimension(:,:,:,:), allocatable :: pDOS_l @@ -554,24 +554,23 @@ subroutine process_pdos do i_atom = 1, n_atoms_pDOS i_spec = species_glob(pDOS_atom_index(i_atom)) if(flag_l_resolved .and. flag_lm_resolved) then - sf_offset = 0 + sf_offset = 1 do i_l = 0, pao(i_spec)%greatest_angmom nzeta = pao(i_spec)%angmom(i_l)%n_zeta_in_angmom - norbs = nzeta - do i_m = -i_l,i_l - coeff = zdotc(norbs, evec_coeff(sf_offset+1:sf_offset+norbs,pDOS_atom_index(i_atom), & - i_band_c,i_kp,i_spin),1, & - scaled_evec_coeff(sf_offset+1:sf_offset+norbs,pDOS_atom_index(i_atom), & - i_band_c,i_kp,i_spin),1) - pDOS_lm(i_m,i_l,i_atom,i,i_spin) = & - pDOS_lm(i_m,i_l,i_atom,i,i_spin) + & - wtk(i_kp)*pf_DOS*exp(-half*a*a)*coeff - pDOS(i_atom,i,i_spin) = pDOS(i_atom,i,i_spin) + & - wtk(i_kp)*pf_DOS*exp(-half*a*a)*coeff - total_electrons_l(i_l,i_atom, i_spin) = & - total_electrons_l(i_l,i_atom, i_spin) + & - occ(i_band,i_kp)*wtk(i_kp)*pf_DOS*exp(-half*a*a)*coeff - sf_offset = sf_offset + norbs + do i_z = 1, nzeta + do i_m = -i_l,i_l + coeff = conjg(evec_coeff(sf_offset,pDOS_atom_index(i_atom), i_band_c,i_kp,i_spin)) * & + scaled_evec_coeff(sf_offset,pDOS_atom_index(i_atom), i_band_c,i_kp,i_spin) + pDOS_lm(i_m,i_l,i_atom,i,i_spin) = & + pDOS_lm(i_m,i_l,i_atom,i,i_spin) + & + wtk(i_kp)*pf_DOS*exp(-half*a*a)*coeff + pDOS(i_atom,i,i_spin) = pDOS(i_atom,i,i_spin) + & + wtk(i_kp)*pf_DOS*exp(-half*a*a)*coeff + total_electrons_l(i_l,i_atom, i_spin) = & + total_electrons_l(i_l,i_atom, i_spin) + & + occ(i_band,i_kp)*wtk(i_kp)*pf_DOS*exp(-half*a*a)*coeff + sf_offset = sf_offset + 1 + end do end do end do else if(flag_l_resolved) then From 843db36423ad2031f6b7511eff65945f2177498a Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Fri, 19 Apr 2024 15:50:59 +0100 Subject: [PATCH 112/249] Remove barriers in multiply_module --- src/multiply_module.f90 | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/multiply_module.f90 b/src/multiply_module.f90 index f50098e27..ef3627637 100644 --- a/src/multiply_module.f90 +++ b/src/multiply_module.f90 @@ -306,30 +306,30 @@ subroutine mat_mult(myid,a,lena,b,lenb,c,lenc,a_b_c,debug) !write(io_lun,*) 'Send done ',i,myid end do end if - call my_barrier + !call my_barrier call start_timer(tmr_std_allocation) deallocate(nreqs,STAT=stat) if(stat/=0) call cq_abort('mat_mult: error deallocating nreqs') call stop_timer(tmr_std_allocation) - call my_barrier + !call my_barrier ! --- for type 2, make backward local transpose of A-matrix ----------- if(a_b_c%mult_type.eq.2) then invdir=1 call loc_trans( a_b_c%ltrans, a_b_c%ahalo,a,lena,atrans,lena,invdir) end if - call my_barrier + !call my_barrier call start_timer(tmr_std_allocation) deallocate(atrans,STAT=stat) if(stat/=0) call cq_abort('mat_mult: error deallocating atrans') call stop_timer(tmr_std_allocation) - call my_barrier + !call my_barrier call start_timer(tmr_std_allocation) deallocate(ibpart_rem,STAT=stat) if(stat/=0) call cq_abort('mat_mult: error deallocating ibpart_rem') deallocate(recv_part,STAT=stat) if(stat/=0) call cq_abort('mat_mult: error deallocating recv_part') call stop_timer(tmr_std_allocation) - call my_barrier + !call my_barrier !deallocate(b_rem,STAT=stat) !if(stat/=0) call cq_abort('mat_mult: error deallocating b_rem') !call my_barrier From 950f2f2ee0c57aad1eec875044f19d2262a9028a Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Tue, 23 Apr 2024 11:26:13 +0100 Subject: [PATCH 113/249] Update to myriad makefile --- src/system/system.myriad.make | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/src/system/system.myriad.make b/src/system/system.myriad.make index 2bf5e32ac..74ddec687 100644 --- a/src/system/system.myriad.make +++ b/src/system/system.myriad.make @@ -1,6 +1,9 @@ -# This is a system.make file for the UCL Kathleen machine. See -# https://www.rc.ucl.ac.uk/docs/Clusters/Kathleen/ for details - +# This is a system.make file for the UCL Myriad machine. See +# https://www.rc.ucl.ac.uk/docs/Clusters/Myriad/ for details +# module load gcc-libs/10.2.0 +# module load compilers/intel/2022.2 +# module load mpi/intel/2021.6.0 +# module load libxc/6.2.2/intel-2022 # Set compilers FC=mpif90 @@ -27,10 +30,9 @@ OMPFLAGS= -fopenmp # LibXC compatibility # Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) - XC_LIBRARY = LibXC_v4 -#XC_LIBRARY = LibXC_v5 -XC_LIB = -L/shared/ucl/apps/libxc/4.2.3/intel-2018/lib -lxcf90 -lxc -XC_COMPFLAGS = -I/shared/ucl/apps/libxc/4.2.3/intel-2018/include +XC_LIBRARY = LibXC_v5 +XC_LIB = -lxcf90 -lxc +XC_COMPFLAGS = -I/usr/local/include # Compilation flags # NB for gcc10 you need to add -fallow-argument-mismatch From 547786c04918fd41848928b2e4146ccc8a30bd15 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Wed, 24 Apr 2024 11:37:03 +0100 Subject: [PATCH 114/249] Run CI on pushes to this branch during development. --- .github/workflows/makefile.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/makefile.yml b/.github/workflows/makefile.yml index 3427d79ab..edbcf2206 100644 --- a/.github/workflows/makefile.yml +++ b/.github/workflows/makefile.yml @@ -2,9 +2,9 @@ name: Makefile CI on: push: - branches: [ "develop" ] + branches: [ "develop", "f-exx-opt" ] pull_request: - branches: [ "develop" ] + branches: [ "develop", "f-exx-opt" ] jobs: build: From 3ba1ec226a5bed747a62fde34b7ac3fb7e42fa9c Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Wed, 24 Apr 2024 13:29:37 +0100 Subject: [PATCH 115/249] Update versions of github actions --- .github/workflows/makefile.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/makefile.yml b/.github/workflows/makefile.yml index f39a88716..8a717efd1 100644 --- a/.github/workflows/makefile.yml +++ b/.github/workflows/makefile.yml @@ -74,7 +74,7 @@ jobs: multiply_kernel: ompGemm_m steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 with: fetch-depth: '0' @@ -84,7 +84,7 @@ jobs: sudo apt install openmpi-bin libopenmpi-dev libfftw3-dev libblas3 liblapack3 libscalapack-openmpi-dev libxc-dev - name: Set up Python - uses: actions/setup-python@v4 + uses: actions/setup-python@v5 with: python-version: '3.10' From 0d11988125a8ff77bd4d0ccdebdd75ee8b5ad30c Mon Sep 17 00:00:00 2001 From: Lionel Date: Wed, 24 Apr 2024 18:58:12 +0200 Subject: [PATCH 116/249] added examples for EXX using ERI and ERI-GTO kernels --- .../C_PBE_SZP_CQ.ion | 3983 +++++++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 38 + .../Conquest_out.ref | 95 + .../H_PBE_SZP_CQ.ion | 3055 +++++++++++++ .../C_PBE_SZP_CQ.ion | 3983 +++++++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 38 + .../Conquest_out.ref | 95 + .../H_PBE_SZP_CQ.ion | 3055 +++++++++++++ .../C.gto | 14 + .../C_PBE_SZP_CQ.ion | 3983 +++++++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 38 + .../Conquest_out.ref | 95 + .../H.gto | 10 + .../H_PBE_SZP_CQ.ion | 3055 +++++++++++++ 17 files changed, 21567 insertions(+) create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_coord create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_out.ref create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto create mode 100644 benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 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2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input new file mode 100644 index 000000000..519c31b4d --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input @@ -0,0 +1,38 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.1e-6 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 1 +EXX.GridSpacing 0.4 +EXX.GTO F + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZP_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_out.ref b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_out.ref new file mode 100644 index 000000000..826d773d4 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_out.ref @@ -0,0 +1,95 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/04/24 at 18:38 +0200 + Code was compiled on 2024/03/25 at 16:34 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-215-gc00a071c + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 4 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 2 threads + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.55970E-07 after 11 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -14.028830939468913 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0006939243 0.0000000000 -0.0384822038 + force: 2 -0.0006235821 0.0000000000 0.0384957819 + force: 3 0.0538283496 0.0000000000 -0.0297448753 + force: 4 0.0536942132 0.0000000000 0.0296363377 + force: 5 -0.0531308562 0.0000000000 0.0292335571 + force: 6 -0.0530780764 0.0000000000 -0.0291384102 + + force: Maximum force : 0.05382835(Ha/a0) on atom 3 in x direction + force: Force Residual: 0.05454528 Ha/a0 + force: Total stress: -0.95572370 -0.00138926 -0.92184508 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 166.996 MB + + Total run time was: 96.750 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion new file mode 100644 index 000000000..0faa93ce1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion @@ -0,0 +1,3055 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2024/04/24 at 18:15 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 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6.44696131382 0.00068948165 + 6.45697212332 0.00066265851 + 6.46698293281 0.00063601376 + 6.47699374230 0.00060954556 + 6.48700455180 0.00058325209 + 6.49701536129 0.00055713156 + 6.50702617078 0.00053118219 + 6.51703698028 0.00050540221 + 6.52704778977 0.00047978986 + 6.53705859926 0.00045434340 + 6.54706940876 0.00042906113 + 6.55708021825 0.00040394132 + 6.56709102774 0.00037898230 + 6.57710183724 0.00035418237 + 6.58711264673 0.00032953989 + 6.59712345622 0.00030505320 + 6.60713426572 0.00028072066 + 6.61714507521 0.00025654067 + 6.62715588470 0.00023251160 + 6.63716669420 0.00020863188 + 6.64717750369 0.00018489992 + 6.65718831319 0.00016131414 + 6.66719912268 0.00013787300 + 6.67720993217 0.00011457497 + 6.68722074167 0.00009141853 + 6.69723155116 0.00006840218 + 6.70724236065 0.00004552444 + 6.71725317015 0.00002278381 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 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0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 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AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 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1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 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2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input new file mode 100644 index 000000000..8e2b894fb --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input @@ -0,0 +1,38 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.1e-6 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 3 +EXX.GridSpacing 0.4 +EXX.GTO F + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZP_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref new file mode 100644 index 000000000..dcb4c93c2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref @@ -0,0 +1,95 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/04/24 at 18:46 +0200 + Code was compiled on 2024/03/25 at 16:34 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-215-gc00a071c + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 4 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 2 threads + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.55970E-07 after 11 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -14.028830939468907 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0006939243 0.0000000000 -0.0384822038 + force: 2 -0.0006235821 -0.0000000000 0.0384957819 + force: 3 0.0538283496 0.0000000000 -0.0297448753 + force: 4 0.0536942132 0.0000000000 0.0296363377 + force: 5 -0.0531308562 0.0000000000 0.0292335571 + force: 6 -0.0530780764 0.0000000000 -0.0291384102 + + force: Maximum force : 0.05382835(Ha/a0) on atom 3 in x direction + force: Force Residual: 0.05454528 Ha/a0 + force: Total stress: -0.95572370 -0.00138926 -0.92184508 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 169.528 MB + + Total run time was: 539.323 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion new file mode 100644 index 000000000..0faa93ce1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion @@ -0,0 +1,3055 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2024/04/24 at 18:15 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 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6.44696131382 0.00068948165 + 6.45697212332 0.00066265851 + 6.46698293281 0.00063601376 + 6.47699374230 0.00060954556 + 6.48700455180 0.00058325209 + 6.49701536129 0.00055713156 + 6.50702617078 0.00053118219 + 6.51703698028 0.00050540221 + 6.52704778977 0.00047978986 + 6.53705859926 0.00045434340 + 6.54706940876 0.00042906113 + 6.55708021825 0.00040394132 + 6.56709102774 0.00037898230 + 6.57710183724 0.00035418237 + 6.58711264673 0.00032953989 + 6.59712345622 0.00030505320 + 6.60713426572 0.00028072066 + 6.61714507521 0.00025654067 + 6.62715588470 0.00023251160 + 6.63716669420 0.00020863188 + 6.64717750369 0.00018489992 + 6.65718831319 0.00016131414 + 6.66719912268 0.00013787300 + 6.67720993217 0.00011457497 + 6.68722074167 0.00009141853 + 6.69723155116 0.00006840218 + 6.70724236065 0.00004552444 + 6.71725317015 0.00002278381 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 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0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 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AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto new file mode 100644 index 000000000..fb84513f9 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto @@ -0,0 +1,14 @@ +C +3 +2S 3 2.0 0 + 3.0500154803 -0.8718503385 0.0000000000 + 0.1599863956 0.3605314379 0.0000000000 + 0.5242567425 0.8731953379 0.0000000000 +2P 3 2.0 0 + 0.1720417090 0.1855258456 0.0000000000 + 2.7272258524 1.7315939925 0.0000000000 + 0.7055493743 0.8775500569 0.0000000000 +3D 3 0.0 1 + 86.0321546336 0.6114404190 0.0000000000 + 3.6206685167 1.5850293864 0.0000000000 + 0.5229417354 0.5889629298 0.0000000000 diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 0.08009149813 0.37716991423 + 0.09010293540 0.38062124745 + 0.10011437266 0.38445444689 + 0.11012580993 0.38866161785 + 0.12013724720 0.39323411912 + 0.13014868446 0.39816258747 + 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0.80585225155 1.91260405573 + 0.81592540469 2.00193943645 + 0.82599855784 2.08161966583 + 0.83607171098 2.15086274169 + 0.84614486413 2.20899860408 + 0.85621801727 2.25547638935 + 0.86629117041 2.28987027101 + 0.87636432356 2.31188384627 + 0.88643747670 2.32135301035 + 0.89651062985 2.31824729613 + 0.90658378299 2.30266967928 + 0.91665693614 2.27485485102 + 0.92673008928 2.23516599376 + 0.93680324243 2.18409010233 + 0.94687639557 2.12223192275 + 0.95694954871 2.05030657261 + 0.96702270186 1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 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0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 0.09059654704 -21.26190693797 + 0.10066283005 -20.50172549625 + 0.11072911305 -19.68660174827 + 0.12079539606 -18.82325946025 + 0.13086167906 -17.91870605244 + 0.14092796207 -16.98014989814 + 0.15099424507 -16.01491618134 + 0.16106052808 -15.03036260745 + 0.17112681108 -14.03379605000 + 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2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 0.74490494237 3.48579834648 + 0.75497122537 3.45132401984 + 0.76503750838 3.40054647637 + 0.77510379138 3.33351617130 + 0.78517007439 3.25052508700 + 0.79523635739 3.15210172131 + 0.80530264040 3.03900170434 + 0.81536892340 2.91219429525 + 0.82543520641 2.77284513020 + 0.83550148941 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0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input new file mode 100644 index 000000000..64e5a742f --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input @@ -0,0 +1,38 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.1e-6 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 3 +EXX.GridSpacing 0.4 +EXX.GTO T + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZP_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref new file mode 100644 index 000000000..539996738 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref @@ -0,0 +1,95 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/04/24 at 18:42 +0200 + Code was compiled on 2024/03/25 at 16:34 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-215-gc00a071c + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 4 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 2 threads + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.73165E-07 after 10 iterations + | Number of electrons = 12.000001 + |* Harris-Foulkes energy = -14.019940353472691 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0000000000 0.0000000000 -0.0048633431 + force: 2 -0.0000000000 0.0000000000 0.0048633431 + force: 3 0.0584281998 0.0000000000 -0.0345831989 + force: 4 0.0584281998 0.0000000000 0.0345831989 + force: 5 -0.0584281998 0.0000000000 0.0345831989 + force: 6 -0.0584281998 0.0000000000 -0.0345831989 + + force: Maximum force : 0.05842820(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.05550783 Ha/a0 + force: Total stress: -1.04689257 -0.00134924 -0.82870843 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 167.596 MB + + Total run time was: 147.643 seconds diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto new file mode 100644 index 000000000..973321d65 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto @@ -0,0 +1,10 @@ +H +2 +1S 3 1.0 0 + 0.5275548006 0.6715259615 0.0000000000 + 2.7696753856 0.5826356660 0.0000000000 + 0.1171533205 0.3049461091 0.0000000000 +1P 3 0.0 1 + 0.0808680015 0.1247069341 0.0000000000 + 0.6090316947 0.0705490915 0.0000000000 + 3.9474039152 0.0358671499 0.0000000000 diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion new file mode 100644 index 000000000..0faa93ce1 --- /dev/null +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion @@ -0,0 +1,3055 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2024/04/24 at 18:15 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC 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6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + From 261b687baa1c1d26ab6cc5868a1c99f375cfbc31 Mon Sep 17 00:00:00 2001 From: Lionel Date: Wed, 1 May 2024 18:09:58 +0200 Subject: [PATCH 117/249] corr species_module.f90 after develop merge --- src/species_module.f90 | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/species_module.f90 b/src/species_module.f90 index d452ade18..23349d5d6 100644 --- a/src/species_module.f90 +++ b/src/species_module.f90 @@ -43,6 +43,8 @@ !! Added charge_up and charge_dn !! 2017/11/27 15:50 dave !! Added NA projector count per species +!! 2020/01/14 17:27 Lionel +!! Added gto_files !! SOURCE !! module species_module @@ -61,6 +63,7 @@ module species_module character(len=50), allocatable, dimension(:) :: ps_file character(len=40), allocatable, dimension(:) :: ch_file character(len=40), allocatable, dimension(:) :: phi_file + character(len=40), allocatable, dimension(:) :: gto_file ! character(len=30), allocatable, dimension(:) :: species_label character(len=80), allocatable, dimension(:) :: species_file From 744d63575b20ab640d49df131bee93c7f3eb8f48 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Fri, 3 May 2024 15:53:14 +0100 Subject: [PATCH 118/249] Remove unused targets and commented out pointers --- src/multiply_kernel_ompGemm_m.f90 | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index cb0eeba5a..67db08204 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -144,8 +144,8 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & type(matrix_trans) :: at integer :: mx_absb, mx_part, mx_iprim, lena, lenb, lenc integer :: kpart, k_off - real(double), target :: a(lena) - real(double), target :: b(lenb) + real(double) :: a(lena) + real(double) :: b(lenb) real(double) :: c(lenc) integer, optional :: debug ! Remote indices @@ -163,7 +163,6 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: nb_nd_kbeg integer :: nd1, nd2, nd3 real(double), allocatable, dimension(:,:) :: tempc - !real(double), pointer, dimension(:,:) :: pointa, pointb integer :: maxnd1, maxnd2, maxnd3, maxlen integer :: nbbeg, nbend, tbend external :: dgemm @@ -345,8 +344,8 @@ subroutine m_kern_min(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: kpart, k_off ! Remember that a is a local transpose real(double) :: a(lena) - real(double), target :: b(lenb) - real(double), target :: c(lenc) + real(double) :: b(lenb) + real(double) :: c(lenc) ! dimension declarations integer(integ), intent(in) :: ib_nd_acc(:) integer(integ), intent(in) :: ibaddr(:) From cdd509e4c65dd68b2cad346cd10d4482ce749b78 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Fri, 17 May 2024 13:36:18 +0100 Subject: [PATCH 119/249] Revert back to loop-based implementation of c copy --- src/multiply_kernel_ompGemm_m.f90 | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/src/multiply_kernel_ompGemm_m.f90 b/src/multiply_kernel_ompGemm_m.f90 index 67db08204..93926c477 100644 --- a/src/multiply_kernel_ompGemm_m.f90 +++ b/src/multiply_kernel_ompGemm_m.f90 @@ -168,6 +168,7 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & external :: dgemm ! OpenMP required indexing variables integer :: nd1_vector(at%mx_halo), nd2_vector(mx_absb), nd2_array(mx_absb) + integer :: n1, n2, ncaddr ! Allocate tempc to largest possible size outside the loop maxnd1 = maxval(ahalo%ndimi) @@ -213,10 +214,14 @@ subroutine m_kern_max(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ncbeg = chalo%i_h2d(icad+jbnab2ch(j)) if (ncbeg /= 0) then nd2 = bndim2(nbkbeg+j) - ncend = ncbeg + (nd1 * nd2 - 1) tcbeg = nd2_array(j) tcend = tcbeg + nd2 - 1 - c(ncbeg:ncend) = c(ncbeg:ncend) + pack(tempc(1:nd1, tcbeg:tcend), .true.) + do n2 = tcbeg, tcend + do n1 = 1, nd1 + ncaddr = ncbeg + (n2 - tcbeg) * nd1 + n1 - 1 + c(ncaddr) = c(ncaddr) + tempc(n1,n2) + end do + end do end if end if end do copy_c From f4b5057765de818b0b2e2799284f3c228aed27ef Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Fri, 17 May 2024 12:15:34 +0100 Subject: [PATCH 120/249] Add reframe exx_runonly test and write output to screen for reframe benchmarks Add exx timers to perflog --- benchmarks/reframe/exx_runonly.py | 125 ++++++++++++++++++ .../Conquest_input | 5 +- .../Conquest_input | 3 + src/exx_kernel_default.f90 | 43 +++--- 4 files changed, 157 insertions(+), 19 deletions(-) create mode 100644 benchmarks/reframe/exx_runonly.py diff --git a/benchmarks/reframe/exx_runonly.py b/benchmarks/reframe/exx_runonly.py new file mode 100644 index 000000000..b430c4f39 --- /dev/null +++ b/benchmarks/reframe/exx_runonly.py @@ -0,0 +1,125 @@ +# Import modules from reframe and excalibur-tests +import reframe as rfm +import reframe.utility.sanity as sn + +class ConquestBaseBenchmark(rfm.RunOnlyRegressionTest): + + # Run configuration + ## Mandatory ReFrame setup + valid_systems = ['-gpu'] + valid_prog_environs = ['default'] + + ## Executable + executable_opts = [''] + + ## Scheduler options + time_limit = '30m' + + conquest_base_dir = variable(str, value='foo') + + @run_after('setup') + def setup_variables(self): + self.executable = f"{self.conquest_base_dir}/bin/Conquest" + self.num_cpus_per_task = self.num_cpus_per_task_param + self.env_vars['OMP_NUM_THREADS'] = f'{self.num_cpus_per_task}' + + if self.current_partition.scheduler.registered_name == 'sge': + # `self.num_tasks` or `self.num_cpus_per_task` may be `None`, here + # we default to `1` if not set. + num_tasks = self.num_tasks or 1 + num_cpus_per_task = self.num_cpus_per_task or 1 + # Set the total number of CPUs to be requested for the SGE scheduler. + # Set to a full node size to reduce runtime variance. + self.extra_resources['mpi'] = {'num_slots': self.current_partition.processor.num_cpus} #num_tasks * num_cpus_per_task} + + @sanity_function + def validate_solution(self): + return sn.assert_found(r'Total run time was:.*', self.stdout) + + @performance_function('s', perf_key='Runtime') + def extract_runtime_perf(self): + return sn.extractsingle(r'Total run time was:\s+(\S+)\s+seconds', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_exx_setup_runtime') + def extract_exx_setup_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_setup time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_exx_fetch_runtime') + def extract_exx_fetch_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_fetch time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_exx_evalpao_runtime') + def extract_exx_evalpao_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_evalpao time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_exx_poisson_runtime') + def extract_exx_poisson_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_poisson time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_exx_accumul_runtime') + def extract_exx_accumul_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_accumul time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_exx_allocat_runtime') + def extract_exx_allocat_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_allocat time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_exx_dealloc_runtime') + def extract_exx_dealloc_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_dealloc time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_exx_kernel_runtime') + def extract_exx_kernel_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_kernel time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + + @performance_function('s', perf_key='exx_exx_total_runtime') + def extract_exx_total_runtime_perf(self): + return sn.extractsingle(r'Time spent in exx_total time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + + @performance_function('MB', perf_key='Memory') + def extract_memory_perf(self): + return sn.extractsingle(r'Max total mem use is\s+(\S+)\s+MB', self.stdout, 1, float) + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0_4_SCF(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF"} + num_tasks = 2 + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_2(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2"} + num_tasks = 2 + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/C_PBE_DZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/H_PBE_DZP_CQ.ion .") + +# @rfm.simple_test +# class Water64(ConquestBaseBenchmark): + +# tags = {"water64"} +# num_tasks = 8 +# num_cpus_per_task = 4 + +# @run_before('run') +# def get_input(self): +# self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/Conquest_input .") +# self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/H2O_coord.in .") +# self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/H_SZ.ion .") +# self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/H_SZP.ion .") +# self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/O_SZ.ion .") +# self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/water_64mols/O_SZP.ion .") diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input index ad30bc182..14ce6374c 100644 --- a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input @@ -1,7 +1,10 @@ IO.Title isolated C2H4 with PBE0 IO.Coordinates Conquest_coord IO.FractionalCoordinates T -IO.Iprint 1 +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T ## General Parameters General.NumberOfSpecies 2 diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input index 8e2b894fb..ba227e413 100644 --- a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input @@ -2,6 +2,9 @@ IO.Title isolated C2H4 with PBE0 IO.Coordinates Conquest_coord IO.FractionalCoordinates T IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T ## General Parameters General.NumberOfSpecies 2 diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 618a1f6ae..e9bd0af59 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -141,6 +141,8 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) use exx_poisson, only: exx_scal_rho_3d, exx_ewald_rho, exx_ewald_pot use exx_types, only: isf_order, ngrid ! + use input_module, only: fdf_boolean + ! !**** ISF Poisson solver Will be available in the forthcoming version !use Poisson_Solver, only: createBeylkin ! @@ -212,24 +214,29 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! if ( iprint_exx > 3 ) then ! - if ( (niter == 1 .and. scheme == 3) .or. (niter == siter + 1 .and. (scheme == 1 .or. scheme == 2 ) )) then - call io_assign(unit_timers_write) - call get_file_name('exx_timers',numprocs,inode,file_exx_timers) - open(unit_timers_write,file=file_exx_timers) - ! - call io_assign(unit_memory_write) - call get_file_name('exx_memory',numprocs,inode,file_exx_memory) - open(unit_memory_write,file=file_exx_memory) - ! - else - - !inquire(file=filename3, exist=exist) - !if ( exist ) then - open(unit_timers_write,file=file_exx_timers,status='old', position='append') - open(unit_memory_write,file=file_exx_memory,status='old', position='append') - !else - ! open(unit_timers_write,file=filename3,status='new') - !end if + if (fdf_boolean('IO.WriteOutToFile',.true.)) then + if ( (niter == 1 .and. scheme == 3) .or. (niter == siter + 1 .and. (scheme == 1 .or. scheme == 2 ) )) then + call io_assign(unit_timers_write) + call get_file_name('exx_timers',numprocs,inode,file_exx_timers) + open(unit_timers_write,file=file_exx_timers) + ! + call io_assign(unit_memory_write) + call get_file_name('exx_memory',numprocs,inode,file_exx_memory) + open(unit_memory_write,file=file_exx_memory) + ! + else + + !inquire(file=filename3, exist=exist) + !if ( exist ) then + open(unit_timers_write,file=file_exx_timers,status='old', position='append') + open(unit_memory_write,file=file_exx_memory,status='old', position='append') + !else + ! open(unit_timers_write,file=filename3,status='new') + !end if + end if + else + unit_timers_write = 6 + unit_memory_write = 6 end if ! end if From 7b0a45619f9f4673fee767f8a444bd95ab3e6779 Mon Sep 17 00:00:00 2001 From: Tsuyoshi Miyazaki Date: Tue, 21 May 2024 16:18:29 +0900 Subject: [PATCH 121/249] changed the order of atoms in velocity.dat To change the order of atoms in velocity.dat to be consistent with the order in coordinate files, the subroutine read_velocity is changed to set the array "atom_vels", not "ion_velocity". --- src/io_module.f90 | 20 +++++++------------- src/md_misc_module.f90 | 22 +++++++++++++--------- 2 files changed, 20 insertions(+), 22 deletions(-) diff --git a/src/io_module.f90 b/src/io_module.f90 index 3f4854a34..209eecdca 100644 --- a/src/io_module.f90 +++ b/src/io_module.f90 @@ -3378,6 +3378,9 @@ end subroutine write_velocity !! MODIFICATION HISTORY !! 2011/10/20 09:59 dave !! Syntax correction for rewind + !! 2024/05/21 TM + !! Ordering has been changed from partition labeling to + !! ion_velocity -> atom_vel !! SOURCE !! subroutine read_velocity(velocity, filename) @@ -3392,24 +3395,15 @@ subroutine read_velocity(velocity, filename) character(len=50),intent(in) :: filename ! Local variables - integer :: id_global, ni , ni2, id_tmp - integer :: lun + integer :: ni, id_tmp, lun if(inode == ionode) then - if(iprint_init>2) write(io_lun,'(10x,a40,a20)') 'Entering read_velocity; reading ', filename + if(iprint_init>2) write(io_lun,'(10x,a40,a20)') 'Entering NEW read_velocity; reading ', filename call io_assign(lun) open(unit=lun,file=filename) rewind(unit=lun) - do id_global=1,ni_in_cell - ni=id_glob_inv(id_global) - if(id_glob(ni) /= id_global) & - call cq_abort(' ERROR in global labelling ',id_global,id_glob(ni)) - read(lun,101) id_tmp, ni2, velocity(1:3, ni) - if(ni2 /= ni) write(io_lun,fmt='(4x,a,i6,a,i6,a,i6)') & - ' Order of atom has changed for global id (file_labelling) = ',id_global, & - ' : corresponding labelling (NOprt labelling) used to be ',ni2,& - ' : but now it is ',ni -101 format(2i8,3e20.12) + do ni=1,ni_in_cell + read(lun,*) id_tmp, velocity(1:3, ni) enddo call io_close(lun) endif ! (inode == ionode) then diff --git a/src/md_misc_module.f90 b/src/md_misc_module.f90 index 3cb524d4c..ea750516c 100644 --- a/src/md_misc_module.f90 +++ b/src/md_misc_module.f90 @@ -137,20 +137,24 @@ subroutine init_md(baro, thermo, mdl, md_ndof, nequil, second_call) ! unified md checkpoint file easier - zamaan ion_velocity = zero if (flag_read_velocity) then - call read_velocity(ion_velocity, file_velocity) + !call read_velocity(ion_velocity, file_velocity) + call read_velocity(atom_vels, file_velocity) + do i=1,ni_in_cell + ion_velocity(1,i) = atom_vels(1,id_glob(i)) + ion_velocity(2,i) = atom_vels(2,id_glob(i)) + ion_velocity(3,i) = atom_vels(3,id_glob(i)) + end do else if(temp_ion > RD_ERR) then call init_velocity(ni_in_cell, temp_ion, ion_velocity, ion_ke) end if + ! atom_vels : 2020/Jul/30 -> 2024/May/21 + do i=1,ni_in_cell + atom_vels(1,id_glob(i)) = ion_velocity(1,i) + atom_vels(2,id_glob(i)) = ion_velocity(2,i) + atom_vels(3,id_glob(i)) = ion_velocity(3,i) + end do end if - - ! atom_vels : 2020/Jul/30 - do i=1,ni_in_cell - atom_vels(1,id_glob(i)) = ion_velocity(1,i) - atom_vels(2,id_glob(i)) = ion_velocity(2,i) - atom_vels(3,id_glob(i)) = ion_velocity(3,i) - end do - end if if(leqi(md_thermo_type,'svr').AND.md_tau_T Date: Tue, 21 May 2024 11:19:48 +0100 Subject: [PATCH 122/249] Fix CRI omp bug by increasing OMP_STACKSIZE and fix exx timers regex --- benchmarks/reframe/exx_runonly.py | 19 ++++++++++--------- 1 file changed, 10 insertions(+), 9 deletions(-) diff --git a/benchmarks/reframe/exx_runonly.py b/benchmarks/reframe/exx_runonly.py index b430c4f39..1b3422f9e 100644 --- a/benchmarks/reframe/exx_runonly.py +++ b/benchmarks/reframe/exx_runonly.py @@ -22,6 +22,7 @@ def setup_variables(self): self.executable = f"{self.conquest_base_dir}/bin/Conquest" self.num_cpus_per_task = self.num_cpus_per_task_param self.env_vars['OMP_NUM_THREADS'] = f'{self.num_cpus_per_task}' + self.env_vars['OMP_STACKSIZE'] = '100M' if self.current_partition.scheduler.registered_name == 'sge': # `self.num_tasks` or `self.num_cpus_per_task` may be `None`, here @@ -42,39 +43,39 @@ def extract_runtime_perf(self): @performance_function('s', perf_key='exx_exx_setup_runtime') def extract_exx_setup_runtime_perf(self): - return sn.extractsingle(r'Time spent in exx_setup time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + return sn.extractsingle(r'Time spent in exx_setup\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) @performance_function('s', perf_key='exx_exx_fetch_runtime') def extract_exx_fetch_runtime_perf(self): - return sn.extractsingle(r'Time spent in exx_fetch time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + return sn.extractsingle(r'Time spent in exx_fetch\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) @performance_function('s', perf_key='exx_exx_evalpao_runtime') def extract_exx_evalpao_runtime_perf(self): - return sn.extractsingle(r'Time spent in exx_evalpao time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + return sn.extractsingle(r'Time spent in exx_evalpao\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) @performance_function('s', perf_key='exx_exx_poisson_runtime') def extract_exx_poisson_runtime_perf(self): - return sn.extractsingle(r'Time spent in exx_poisson time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + return sn.extractsingle(r'Time spent in exx_poisson\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) @performance_function('s', perf_key='exx_exx_accumul_runtime') def extract_exx_accumul_runtime_perf(self): - return sn.extractsingle(r'Time spent in exx_accumul time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + return sn.extractsingle(r'Time spent in exx_accumul\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) @performance_function('s', perf_key='exx_exx_allocat_runtime') def extract_exx_allocat_runtime_perf(self): - return sn.extractsingle(r'Time spent in exx_allocat time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + return sn.extractsingle(r'Time spent in exx_allocat\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) @performance_function('s', perf_key='exx_exx_dealloc_runtime') def extract_exx_dealloc_runtime_perf(self): - return sn.extractsingle(r'Time spent in exx_dealloc time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + return sn.extractsingle(r'Time spent in exx_dealloc\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) @performance_function('s', perf_key='exx_exx_kernel_runtime') def extract_exx_kernel_runtime_perf(self): - return sn.extractsingle(r'Time spent in exx_kernel time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + return sn.extractsingle(r'Time spent in exx_kernel\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) @performance_function('s', perf_key='exx_exx_total_runtime') def extract_exx_total_runtime_perf(self): - return sn.extractsingle(r'Time spent in exx_total time:\s=\s+(\S+)\s+s', self.stdout, 1, float) + return sn.extractsingle(r'Time spent in exx_total\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) @performance_function('MB', perf_key='Memory') def extract_memory_perf(self): From aa0a2b43af926050420dac674ac420896822e179 Mon Sep 17 00:00:00 2001 From: Tsuyoshi Miyazaki Date: Wed, 22 May 2024 10:50:22 +0900 Subject: [PATCH 123/249] Changed the comment in the subroutine read_velocity Changed the comment in the subroutine read_velocity --- src/io_module.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/io_module.f90 b/src/io_module.f90 index 209eecdca..0c6c3e2fb 100644 --- a/src/io_module.f90 +++ b/src/io_module.f90 @@ -3379,8 +3379,8 @@ end subroutine write_velocity !! 2011/10/20 09:59 dave !! Syntax correction for rewind !! 2024/05/21 TM - !! Ordering has been changed from partition labeling to - !! ion_velocity -> atom_vel + !! Ordering has been changed from partition labeling to the globa one (in coordinate file) + !! I assume the passed array will be changed from ion_velocity -> atom_vel !! SOURCE !! subroutine read_velocity(velocity, filename) From a800aa4a7e947b99130f763bee0ca8edb4b96823 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 23 May 2024 14:22:29 +0900 Subject: [PATCH 124/249] Initial implementation Far from correct or complete --- .../pseudo_atom_info_module.f90 | 9 + tools/BasisGeneration/read_module.f90 | 299 +++++++++++++++++- tools/BasisGeneration/schro_module.f90 | 84 +++-- 3 files changed, 356 insertions(+), 36 deletions(-) diff --git a/tools/BasisGeneration/pseudo_atom_info_module.f90 b/tools/BasisGeneration/pseudo_atom_info_module.f90 index 7fe2a30c0..74e5be271 100644 --- a/tools/BasisGeneration/pseudo_atom_info_module.f90 +++ b/tools/BasisGeneration/pseudo_atom_info_module.f90 @@ -40,6 +40,14 @@ module pseudo_atom_info real(double), pointer, dimension(:) :: width, prefac ! Parameters for exponential confinement end type pao + type hgh_info + character(len=2) :: symbol + real(double) :: Zion, rloc, c1, c2, c3, c4 + integer :: maxl + real(double), dimension(:), allocatable :: r + real(double), dimension(:,:), allocatable :: h, k + end type hgh_info + type valence_info integer, pointer, dimension(:) :: n, l, semicore, nkb, npao, inner integer :: n_shells, n_occ, functional @@ -49,6 +57,7 @@ module pseudo_atom_info type(pao) :: paos type(potential_vkb) :: local_and_vkb type(valence_info) :: val + type(hgh_info), dimension(:), allocatable :: hgh_data logical :: flag_default_cutoffs integer :: pseudo_type diff --git a/tools/BasisGeneration/read_module.f90 b/tools/BasisGeneration/read_module.f90 index 120824f1d..3f2bb3528 100644 --- a/tools/BasisGeneration/read_module.f90 +++ b/tools/BasisGeneration/read_module.f90 @@ -15,6 +15,10 @@ module read integer, parameter :: small = 2 integer, parameter :: medium = 3 integer, parameter :: full = 4 + ! Pseudopotential formats + integer, parameter :: oncvpsp = 1 + integer, parameter :: hgh = 2 + integer :: ps_format integer :: energy_units ! Local for reading; 1 is Ha, 2 is eV real(double) :: energy_conv ! Define a factor for energy conversion (often 1.0) @@ -35,13 +39,14 @@ subroutine read_general_input use numbers use species_module, only: n_species use input_module, only: load_input, fdf_integer, fdf_double, fdf_boolean, & - fdf_block, block_start, block_end, input_array, fdf_endblock + fdf_block, block_start, block_end, input_array, fdf_endblock, fdf_string, leqi use pseudo_tm_info, ONLY: pseudo - use pseudo_atom_info, ONLY: flag_default_cutoffs, flag_plot_output + use pseudo_atom_info, ONLY: flag_default_cutoffs, flag_plot_output, hgh_data implicit none integer :: i, j, ios + character(len=80) :: input_string ! ! Load the Conquest_ion_input file into memory @@ -58,6 +63,15 @@ subroutine read_general_input ! Species ! n_species = fdf_integer('General.NumberOfSpecies',1) + input_string = fdf_string(80,'General.PSFormat','oncvpsp') ! Or 'hgh' + if(leqi(input_string(1:3),'onc').or.leqi(input_string(1:3),'ham')) then + ps_format = oncvpsp + else if(leqi(input_string(1:3),'hgh').or.leqi(input_string(1:3),'gth')) then + ps_format = hgh + allocate(hgh_data(n_species)) + else + call cq_abort("Unrecognised pseudopotential format "//trim(input_string)) + end if allocate(pseudo(n_species)) ! Preserve compatibility with Conquest ! ! Read species labels @@ -115,13 +129,6 @@ subroutine read_species_input(species) ! Energy which detects a state near zero which might have too large a radius shallow_state_energy = fdf_double('Atom.ShallowEnergy',-0.152_double) ! - ! Get Hamann input and output file names and read files - ! - pseudo_file_name = fdf_string(80,'Atom.PseudopotentialFile',' ') - call read_hamann_input(species) - vkb_file_name = fdf_string(80,'Atom.VKBFile',' ') - call read_vkb(species) - ! ! Mesh ! mesh_type = hamann @@ -129,6 +136,23 @@ subroutine read_species_input(species) beta = fdf_double("Mesh.Beta",beta) delta_r_reg = fdf_double("Atom.RegularSpacing",0.01_double) ! + ! Get Hamann input and output file names and read files + ! + pseudo_file_name = fdf_string(80,'Atom.PseudopotentialFile',' ') + if(ps_format==oncvpsp) then + call read_hamann_input(species) + else if(ps_format==hgh) then + call read_hgh_input(species) + else + call cq_abort("Unrecognised pseudopotential format") + end if + if(ps_format==oncvpsp) then + vkb_file_name = fdf_string(80,'Atom.VKBFile',' ') + call read_vkb(species) + else if(ps_format/=hgh) then + call cq_abort("Unrecognised pseudopotential format") + end if + ! ! Form for zetas: compress or split norm ! input_string = fdf_string(80,'Atom.ZetaForm','split') @@ -449,6 +473,262 @@ subroutine line_read_error(basis_block_string,ios,j) call cq_abort("System-dependent read error: ",ios) endif end subroutine line_read_error + + subroutine read_hgh_input(i_species) + + use numbers + use pseudo_tm_info, ONLY: pseudo + use input_module, ONLY: io_assign, io_close, leqi + use mesh, ONLY: alpha, beta, drdi + use pseudo_atom_info, ONLY: val, allocate_val, local_and_vkb, allocate_vkb, hamann_version, & + deltaE_large_radius, hgh_data + use pseudo_tm_info, ONLY: alloc_pseudo_info, pseudo + use periodic_table, ONLY: pte, n_species + use radial_xc, ONLY: flag_functional_type, init_xc, functional_lda_pz81, functional_gga_pbe96, & + functional_description + + implicit none + + ! Passed variables + integer :: i_species + + ! Local variables + integer :: ios, lun, ngrid, ell, en, i, j, n_occ, n_read, max_l, zeta, iexc + integer :: n_shells, n_nl_proj, this_l, number_of_this_l, max_nl_proj, n_r_proj_max + integer, dimension(0:4) :: count_func + integer, dimension(3,0:4) :: index_count_func + character(len=2) :: char_in + character(len=80) :: line + logical :: flag_core_done = .false. + logical, dimension(3,0:3) :: flag_min + real(double) :: dummy, dummy2, highest_energy, root_two, proj + real(double) :: rl_base, rl_sqrt, rr, rr_l, rr_rl, rr_rl2, rr_rl4, rr_rl6 + real(double), dimension(:,:), allocatable :: gamma_fac + + write(*,*) 'Starting HGH reading' + ! + ! Zero arrays + ! + count_func = 0 + index_count_func = 0 + ! + ! Open file + ! + call io_assign(lun) + open(unit=lun, file=pseudo_file_name, status='old', iostat=ios) + if ( ios > 0 ) call cq_abort('Error opening pseudopotential file: '//pseudo_file_name) + pseudo(i_species)%filename = pseudo_file_name + ! Functional?! + ! + ! Element, Zion, rloc, C1 through C4 + ! r0 h0/1,1 through 3,3 + ! r1 h1/1,1 through 3,3 + ! k1/1,1 through 3,3 + ! r2 h2 + ! k2 + ! (r0/1/2 for l=0/1/2) + ! Find number of shells and allocate space + ! + read(lun,*) max_l, iexc + ! + ! Assign and initialise XC functional for species + ! + if(iexc==3) then + flag_functional_type = functional_lda_pz81 + else if(iexc==4) then + flag_functional_type = functional_gga_pbe96 + else if(iexc<0) then + flag_functional_type = iexc + else + call cq_abort("Error: unrecognised iexc value: ",iexc) + end if + call init_xc + hgh_data(i_species)%maxl = max_l + pseudo(i_species)%lmax = max_l + pseudo(i_species)%flag_pcc = .false. ! Read this somewhere later + allocate(hgh_data(i_species)%r(0:max_l), hgh_data(i_species)%h(3,0:max_l), & + hgh_data(i_species)%k(3,0:max_l)) + !read(lun,'(a)') line + if(iprint>4) write(*,fmt='("Reading HGH file, with lmax=",i1)') hgh_data(i_species)%maxl + ! + ! Read in local potential + ! + read(lun,*) char_in,hgh_data(i_species)%Zion,hgh_data(i_species)%rloc,& + hgh_data(i_species)%c1,hgh_data(i_species)%c2,hgh_data(i_species)%c3,hgh_data(i_species)%c4 + ! Now identify element number + pseudo(i_species)%zval = hgh_data(i_species)%Zion + do i=1,n_species + if(leqi(char_in,pte(i))) then + pseudo(i_species)%z = i + write(*,*) 'Z is ',pseudo(i_species)%z + exit + end if + end do + pseudo(i_species)%zcore = pseudo(i_species)%z - hgh_data(i_species)%Zion + write(*,*) pseudo(i_species)%zcore,' core and ',pseudo(i_species)%zval,' valence electrons' + write(*,*) char_in,hgh_data(i_species)%Zion,hgh_data(i_species)%rloc,& + hgh_data(i_species)%c1,hgh_data(i_species)%c2,hgh_data(i_species)%c3,hgh_data(i_species)%c4 + ! Read data for non-local projectors + max_nl_proj = 0 + local_and_vkb%n_proj = 0 + local_and_vkb%n_nl_proj = 0 + do ell = 0,max_l + read(lun,*) hgh_data(i_species)%r(ell),hgh_data(i_species)%h(1,ell),hgh_data(i_species)%h(2,ell), & + hgh_data(i_species)%h(3,ell) + write(*,*) hgh_data(i_species)%r(ell),hgh_data(i_species)%h(1,ell),hgh_data(i_species)%h(2,ell), & + hgh_data(i_species)%h(3,ell) + ! Find number of NL projectors + max_nl_proj = 0 + do i=1,3 + if(abs(hgh_data(i_species)%h(i,ell))>RD_ERR) max_nl_proj = i + end do + local_and_vkb%n_proj(ell) = max_nl_proj + local_and_vkb%n_nl_proj = local_and_vkb%n_nl_proj + local_and_vkb%n_proj(ell) + ! Read spin-orbit parameters + if(ell>0) then + read(lun,*) hgh_data(i_species)%k(1,ell),hgh_data(i_species)%k(2,ell), & + hgh_data(i_species)%k(3,ell) + end if + end do + write(*,*) 'Number of NL projectors: ',local_and_vkb%n_nl_proj + write(*,fmt='("Total number of VKB projectors: ",i2)') local_and_vkb%n_nl_proj + call alloc_pseudo_info(pseudo(i_species),local_and_vkb%n_nl_proj) + i=0 + do ell=0,pseudo(i_species)%lmax + zeta=0 + do j=1,local_and_vkb%n_proj(ell)!max_nl_proj + i=i+1 + zeta = zeta+1 + pseudo(i_species)%pjnl_l(i) = ell + pseudo(i_species)%pjnl_n(i) = zeta + end do + end do + pseudo(i_species)%flag_pcc = .false. + ! Identify n_shells and n, l, occupancy for valence electrons and set energy to zero (?) + read(lun,*) n_shells + call allocate_val(n_shells) + n_occ = 0 + do i=1,n_shells + read(lun,*) val%n(i), val%l(i), val%occ(i) + val%en_ps(i) = zero + if(val%occ(i)>RD_ERR) n_occ = n_occ + 1 + write(*,*) 'n, l, occ: ',val%n(i), val%l(i), val%occ(i) + end do + val%n_occ = n_occ + write(*,*) 'Occupied: ',n_occ + call io_close(lun) + ! + ! Read grid, charge, partial core, local potential, semilocal potentials + ! + !read(lun,*) char_in, ngrid + ngrid = 1106 ! Arbitrary for now + call allocate_vkb(ngrid,i_species) + ! Assign pseudo-n value for nodes + do i = 1,n_shells + ! Check for inner shells: count shells with this l and store + this_l = val%l(i) + number_of_this_l = count_func(this_l) + 1 + count_func(this_l) = number_of_this_l + index_count_func(number_of_this_l, this_l) = i + if(number_of_this_l>1) val%inner(i) = index_count_func(number_of_this_l-1,this_l) + ! Set n for PAO (sets number of nodes) + val%npao(i) = this_l + number_of_this_l + ! Check for semi-core state + !if(val%en_ps(i)3) write(*,fmt='(i2," valence shells, with ",i2," occupied")') n_shells, n_occ + ! + ! Read and store first block: local data + ! + ! Build mesh + ! Set ngrid + ! Set mesh_z + root_two = sqrt(two) + !call io_assign(lun) + !open(unit=lun, file='local.dat') + open(unit=40,file='charge.dat') + do i=1,ngrid + read(40,*) rr,local_and_vkb%charge(i) + if(abs(rr-(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)))>1e-5_double) & + write(*,*) 'Mesh error: ',rr,(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)) + end do + close(40) + write(*,*) 'Z and Zion are ',pseudo(i_species)%z,hgh_data(i_species)%Zion + do i=1,ngrid + rr = (beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)) + local_and_vkb%rr(i) = rr + rr_rl = rr/hgh_data(i_species)%rloc + rr_rl2 = rr_rl*rr_rl + rr_rl4 = rr_rl2*rr_rl2 + rr_rl6 = rr_rl4*rr_rl2 + local_and_vkb%local(i) = (-hgh_data(i_species)%Zion/rr)*erf(rr_rl/root_two) + & + exp(-0.5*rr_rl2)*(hgh_data(i_species)%c1 + hgh_data(i_species)%c2*rr_rl2 + & + hgh_data(i_species)%c3*rr_rl4 + hgh_data(i_species)%c4*rr_rl6) + end do + !call io_close(lun) + local_and_vkb%r_vkb = local_and_vkb%rr(ngrid) + local_and_vkb%ngrid_vkb = ngrid + ! + ! Create non-local projectors + ! + ! i from 1 to 3 + ! l from 0 to lmax + allocate(gamma_fac(3,0:max_l)) + ! l + (4i-1)/2 gives l+3/2 = (l+1)+0.5; then l+3 and l+5 + do ell = 0,max_l + rl_sqrt = sqrt(hgh_data(i_species)%r(ell)) + do i=1,local_and_vkb%n_proj(ell) + ! l + 2i -1 + 0.5 + rl_base = rl_sqrt*hgh_data(i_species)%r(ell)**real(ell+2*i-1,double) + gamma_fac(i,ell) = rl_base*sqrt(gamma(real(ell+(four*real(i,double)-one)/two,double))) + write(*,*) 'Gamma: ',gamma_fac(i,ell),i,gamma(real(ell+(four*real(i,double)-one)/two,double)) + end do + !rl_base = rl_base*hgh_data(i_species)%r(ell)*hgh_data(i_species)%r(ell) + end do + ! We set a grid for KB from the Hamann code + n_r_proj_max = 0 + flag_min = .true. + do i=1,ngrid + do ell = 0,max_l + rr_rl = local_and_vkb%rr(i)/hgh_data(i_species)%r(ell) + do j = 1,local_and_vkb%n_proj(ell)!3 ! Fix later to account for number of projectors per l + rr_l = local_and_vkb%rr(i)**(ell + 2*(j-1)) + proj = root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) + if(projlocal_and_vkb%rr(n_r_proj_max)) n_r_proj_max = i + flag_min(j,ell) = .false. + end if + end do + end do + end do + write(*,*) 'Projector cutoff is ',local_and_vkb%rr(n_r_proj_max),n_r_proj_max + local_and_vkb%r_vkb = local_and_vkb%rr(n_r_proj_max) + local_and_vkb%ngrid_vkb = n_r_proj_max + do i=1,local_and_vkb%ngrid_vkb + rr = local_and_vkb%rr(i) !(beta/hgh_data(i_species)%Zion)*exp(alpha*real(i-1,double)) + do ell = 0,max_l + rr_rl = rr/hgh_data(i_species)%r(ell) + do j = 1,local_and_vkb%n_proj(ell)!3 ! Fix later to account for number of projectors per l + rr_l = rr**(ell + 2*(j-1)) + ! r**(l + 2*(i-1)) + ! i=1 gives r**l; i=2 gives r**(l+2); i=3 gives r**(l+4) + local_and_vkb%projector(i,j,ell) = rr*root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) + end do + end do + end do + deallocate(gamma_fac) + n_read = 1 + do ell=0,pseudo(i_species)%lmax + do j = 1,local_and_vkb%n_proj(ell) + pseudo(i_species)%pjnl_ekb(n_read) = hgh_data(i_species)%h(j,ell) + n_read = n_read + 1 + end do + if(iprint>4) write(*,fmt='(i3,4f10.5)') ell, & + pseudo(i_species)%pjnl_ekb(n_read-local_and_vkb%n_proj(ell):n_read-1) + end do + !call io_close(lun) + return + end subroutine read_hgh_input ! Read semi-local potentials output by a DRB patch to Hamann's code ! Now read KB potentials @@ -457,7 +737,6 @@ subroutine read_vkb(i_species) use numbers use pseudo_tm_info, ONLY: pseudo use input_module, ONLY: io_assign, io_close - use mesh, ONLY: siesta use pseudo_atom_info, ONLY: val, allocate_val, local_and_vkb, allocate_vkb, hamann_version, deltaE_large_radius implicit none diff --git a/tools/BasisGeneration/schro_module.f90 b/tools/BasisGeneration/schro_module.f90 index 5a4999459..b0312bc2c 100644 --- a/tools/BasisGeneration/schro_module.f90 +++ b/tools/BasisGeneration/schro_module.f90 @@ -90,7 +90,8 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) use datatypes use numbers - use mesh, ONLY: rr, nmesh + use mesh, ONLY: rr, nmesh, drdi_squared, rr_squared,drdi + use radial_xc, ONLY: get_vxc implicit none @@ -99,33 +100,59 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) real(double), dimension(nmesh) :: vha, vxc ! Local variables - integer :: i_shell, ell, en - real(double) :: radius_large, large_energy - real(double), allocatable, dimension(:) :: psi + integer :: i_shell, ell, en, i + real(double) :: radius_large, large_energy, resid, alpha_scf, total_charge, check + real(double), allocatable, dimension(:) :: psi, newcharge - allocate(psi(nmesh)) + allocate(psi(nmesh),newcharge(nmesh)) psi = zero + newcharge = zero + alpha_scf = 0.5_double if(iprint>2) write(*,fmt='(/2x,"Finding unconfined energies for valence states")') - do i_shell = 1, val%n_occ - if(iprint>2) write(*,fmt='(2x,"n=",i2," l=",i2)') val%n(i_shell), val%l(i_shell) - radius_large = rr(nmesh) - ell = val%l(i_shell) - en = val%npao(i_shell) - large_energy = val%en_ps(i_shell) - call find_eigenstate_and_energy_vkb(i_species,en,ell,radius_large, psi,large_energy,vha,vxc) - val%en_pao(i_shell) = large_energy - end do - if(iprint>0) then - write(*,fmt='(/2x,"Unconfined valence state energies (Ha)")') - write(*,fmt='(2x," n l AE energy PAO energy")') + resid = one + do while(resid>1e-8_double) + newcharge = zero do i_shell = 1, val%n_occ + if(iprint>2) write(*,fmt='(2x,"n=",i2," l=",i2)') val%n(i_shell), val%l(i_shell) + radius_large = rr(nmesh) ell = val%l(i_shell) - en = val%n(i_shell) - write(*,fmt='(2x,2i3,2f18.10)') en, ell, val%en_ps(i_shell), & - val%en_pao(i_shell) + en = val%npao(i_shell) + large_energy = val%en_ps(i_shell) + call find_eigenstate_and_energy_vkb(i_species,en,ell,radius_large, psi,large_energy,vha,vxc) + val%en_pao(i_shell) = large_energy + if(ell==0) then + newcharge = newcharge + val%occ(i_shell)*psi*psi + else if(ell==1) then + newcharge = newcharge + val%occ(i_shell)*psi*psi*rr*rr + else if(ell==2) then + newcharge = newcharge + val%occ(i_shell)*psi*psi*rr*rr*rr*rr + end if end do - end if + resid = zero + total_charge = zero + check = zero + do i=1,nmesh + resid = resid + drdi(i)*rr_squared(i)*(local_and_vkb%charge(i)-newcharge(i))**2 + total_charge = total_charge + drdi(i)*rr_squared(i)*newcharge(i) + check = check + drdi(i)*rr_squared(i)*local_and_vkb%charge(i) + end do + write(*,*) 'Residual is ',resid, total_charge, check + local_and_vkb%charge = alpha_scf*newcharge + (one-alpha_scf)*local_and_vkb%charge + if(iprint>0) then + write(*,fmt='(/2x,"Unconfined valence state energies (Ha)")') + write(*,fmt='(2x," n l AE energy PAO energy")') + do i_shell = 1, val%n_occ + ell = val%l(i_shell) + en = val%n(i_shell) + write(*,fmt='(2x,2i3,2f18.10)') en, ell, val%en_ps(i_shell), & + val%en_pao(i_shell) + val%en_ps(i_shell) = val%en_pao(i_shell) + end do + end if + call radial_hartree(nmesh,local_and_vkb%charge,vha) + call get_vxc(nmesh,rr,local_and_vkb%charge,vxc) + end do return end subroutine find_unconfined_valence_states @@ -485,6 +512,7 @@ subroutine interpolate_potentials(i_species,vha_conf) use mesh, ONLY: nmesh, rr, delta_r_reg, interpolate, make_mesh_reg, convert_r_to_i use pseudo_tm_info, ONLY: pseudo, rad_alloc use write, ONLY: write_pao_plot + use read, ONLY: ps_format, oncvpsp implicit none @@ -507,9 +535,11 @@ subroutine interpolate_potentials(i_species,vha_conf) do i=1,local_and_vkb%n_proj(ell) j = j+1 ! Scale projector by r**(l+1) + !if(ps_format==oncvpsp) then do k=0,ell local_and_vkb%projector(:,i,ell) = local_and_vkb%projector(:,i,ell)/rr end do + !end if ! Find actual cutoff: two successive points with magnitude less than RD_ERR ! We may want to start this somewhere r=0.1 to avoid errors nrc = local_and_vkb%ngrid_vkb @@ -624,7 +654,8 @@ subroutine find_default_cutoffs(i_species,vha,vxc) write(*,fmt='(4x," n l delta E (Ha) delta E (eV)")') ! Loop over valence states, find large/small cutoffs do i_shell = 1, val%n_occ !paos%n_shells-1 - if(iprint>3) write(*,*) '# Finding radius for ',paos%npao(i_shell), paos%l(i_shell) + if(iprint>3) write(*,*) '# Finding radius for ',paos%npao(i_shell), paos%l(i_shell), & + val%en_ps(i_shell)+deltaE_large_radius call find_radius_from_energy(i_species,paos%npao(i_shell), paos%l(i_shell), & large_cutoff(i_shell), val%en_ps(i_shell)+deltaE_large_radius, vha, vxc, .false.) ! Round to grid step @@ -758,7 +789,7 @@ subroutine find_radius_from_energy(i_species,en,ell,Rc,energy,vha,vxc,flag_use_s nmax = nmesh n_crossings = 0 if(flag_use_semilocal) then - !write(*,*) '# Using semi-local potential' + write(*,*) '# Using semi-local potential' do i=1,nmesh potential(i) = local_and_vkb%semilocal_potential(i,ell) + vha(i) + vxc(i) g_temp = (drdi_squared(i)*(two*(energy - potential(i))-l_l_plus_one/rr_squared(i)) - alpha_sq_over_four)/twelve @@ -778,7 +809,7 @@ subroutine find_radius_from_energy(i_species,en,ell,Rc,energy,vha,vxc,flag_use_s end if end do else - !write(*,*) '# Using VKB potentials' + write(*,*) '# Using VKB potentials' do i=1,nmesh potential(i) = local_and_vkb%local(i) + vha(i) + vxc(i) g_temp = (drdi_squared(i)*(two*(energy - potential(i))-l_l_plus_one/rr_squared(i)) - alpha_sq_over_four)/twelve @@ -801,6 +832,7 @@ subroutine find_radius_from_energy(i_species,en,ell,Rc,energy,vha,vxc,flag_use_s end if end do end if + write(*,*) '# Crossings, nodes: ',n_crossings, n_nodes if(n_crossings=100.AND.abs(d_energy)>tol) call cq_abort("Error: failed to find energy for n,l: ",en,ell) + if(loop>=n_loop.AND.abs(d_energy)>tol) call cq_abort("Error: failed to find energy for n,l: ",en,ell) if(iprint>2) write(*,fmt='(2x,"Final energy found: ",f11.6," Ha")') energy ! Rescale - remove factor of sqrt r do i=1,nmax From 1452d870b5751aacebc06d28bcf5178f3ff6f707 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Fri, 24 May 2024 17:24:20 +0900 Subject: [PATCH 125/249] Mostly working implementation of GTH/HGH pseudopotentials --- pseudo-and-pao/LDA/C/C.hgh | 34 ++++++++++++++++++++++++++ pseudo-and-pao/LDA/N/N.hgh | 34 ++++++++++++++++++++++++++ pseudo-and-pao/LDA/Na/Na.hgh | 31 +++++++++++++++++++++++ pseudo-and-pao/PBE/C/C.hgh | 32 ++++++++++++++++++++++++ tools/BasisGeneration/read_module.f90 | 8 +++--- tools/BasisGeneration/schro_module.f90 | 33 +++++++++++++++++++------ 6 files changed, 162 insertions(+), 10 deletions(-) create mode 100644 pseudo-and-pao/LDA/C/C.hgh create mode 100644 pseudo-and-pao/LDA/N/N.hgh create mode 100644 pseudo-and-pao/LDA/Na/Na.hgh create mode 100644 pseudo-and-pao/PBE/C/C.hgh diff --git a/pseudo-and-pao/LDA/C/C.hgh b/pseudo-and-pao/LDA/C/C.hgh new file mode 100644 index 000000000..6dd7b3d23 --- /dev/null +++ b/pseudo-and-pao/LDA/C/C.hgh @@ -0,0 +1,34 @@ +1 3 +C 4 0.348830 -8.513771 1.228432 0.000000 0.000000 + 0.304553 9.522842 0.000000 0.000000 + 0.232677 0.000001 0.000000 0.000000 + 0.000000 0.000000 0.000000 +2 +2 0 2.0 0 +2 1 2.0 0 + +1 3 +C 4 0.31479 -6.923770 0.963600 0.000000 0.000000 + 0.30228 9.575950 0.000000 0.000000 + 0.36878 -0.009960 0.000000 0.000000 + 0.000000 0.000000 0.000000 +2 +2 0 2.0 +2 1 2.0 +# lmax +# element, Zeff, rloc and coeffs +# l=0 r0, hnn +# l=1 r1, hnn +# knn for l=1 + +# HGH PBE +Si GTH-PBE-q4 GTH-PBE + 2 2 + 0.44000000 1 -6.26928833 + 2 + 0.43563383 2 8.95174150 -2.70627082 + 3.49378060 + 0.49794218 1 2.43127673 + +# +# s, p diff --git a/pseudo-and-pao/LDA/N/N.hgh b/pseudo-and-pao/LDA/N/N.hgh new file mode 100644 index 000000000..6dd7b3d23 --- /dev/null +++ b/pseudo-and-pao/LDA/N/N.hgh @@ -0,0 +1,34 @@ +1 3 +C 4 0.348830 -8.513771 1.228432 0.000000 0.000000 + 0.304553 9.522842 0.000000 0.000000 + 0.232677 0.000001 0.000000 0.000000 + 0.000000 0.000000 0.000000 +2 +2 0 2.0 0 +2 1 2.0 0 + +1 3 +C 4 0.31479 -6.923770 0.963600 0.000000 0.000000 + 0.30228 9.575950 0.000000 0.000000 + 0.36878 -0.009960 0.000000 0.000000 + 0.000000 0.000000 0.000000 +2 +2 0 2.0 +2 1 2.0 +# lmax +# element, Zeff, rloc and coeffs +# l=0 r0, hnn +# l=1 r1, hnn +# knn for l=1 + +# HGH PBE +Si GTH-PBE-q4 GTH-PBE + 2 2 + 0.44000000 1 -6.26928833 + 2 + 0.43563383 2 8.95174150 -2.70627082 + 3.49378060 + 0.49794218 1 2.43127673 + +# +# s, p diff --git a/pseudo-and-pao/LDA/Na/Na.hgh b/pseudo-and-pao/LDA/Na/Na.hgh new file mode 100644 index 000000000..1de6d6623 --- /dev/null +++ b/pseudo-and-pao/LDA/Na/Na.hgh @@ -0,0 +1,31 @@ +1 3 +Na 9 0.246328 -7.545593 1.125997 0.000000 0.000000 + 0.141251 36.556987 0.000000 0.000000 + 0.139668 -10.392083 0.000000 0.000000 + 0.000000 0.000000 0.000000 +3 +2 0 2.0 1 +2 1 6.0 1 +3 0 1.0 0 + +# lmax iexc +# element, Zeff, rloc and coeffs +# l=0 r0, hnn +# l=1 r1, hnn +# knn for l=1 +# l=2 r2, hnn +# knn for l=2 +# Number of shells +# n, l, occ per shell + +# HGH PBE +Si GTH-PBE-q4 GTH-PBE + 2 2 + 0.44000000 1 -6.26928833 + 2 + 0.43563383 2 8.95174150 -2.70627082 + 3.49378060 + 0.49794218 1 2.43127673 + +# +# s, p diff --git a/pseudo-and-pao/PBE/C/C.hgh b/pseudo-and-pao/PBE/C/C.hgh new file mode 100644 index 000000000..63e970246 --- /dev/null +++ b/pseudo-and-pao/PBE/C/C.hgh @@ -0,0 +1,32 @@ +0 4 +C 4 0.338471 -8.803674 1.339211 0.000000 0.000000 + 0.302576 9.622487 0.000000 0.000000 +2 +2 0 2.0 0 +2 1 2.0 0 + +1 3 +C 4 0.31479 -6.923770 0.963600 0.000000 0.000000 + 0.30228 9.575950 0.000000 0.000000 + 0.36878 -0.009960 0.000000 0.000000 + 0.000000 0.000000 0.000000 +2 +2 0 2.0 +2 1 2.0 +# lmax +# element, Zeff, rloc and coeffs +# l=0 r0, hnn +# l=1 r1, hnn +# knn for l=1 + +# HGH PBE +Si GTH-PBE-q4 GTH-PBE + 2 2 + 0.44000000 1 -6.26928833 + 2 + 0.43563383 2 8.95174150 -2.70627082 + 3.49378060 + 0.49794218 1 2.43127673 + +# +# s, p diff --git a/tools/BasisGeneration/read_module.f90 b/tools/BasisGeneration/read_module.f90 index 3f2bb3528..42727d5a5 100644 --- a/tools/BasisGeneration/read_module.f90 +++ b/tools/BasisGeneration/read_module.f90 @@ -609,7 +609,7 @@ subroutine read_hgh_input(i_species) call allocate_val(n_shells) n_occ = 0 do i=1,n_shells - read(lun,*) val%n(i), val%l(i), val%occ(i) + read(lun,*) val%n(i), val%l(i), val%occ(i), val%semicore(i) val%en_ps(i) = zero if(val%occ(i)>RD_ERR) n_occ = n_occ + 1 write(*,*) 'n, l, occ: ',val%n(i), val%l(i), val%occ(i) @@ -649,10 +649,11 @@ subroutine read_hgh_input(i_species) open(unit=40,file='charge.dat') do i=1,ngrid read(40,*) rr,local_and_vkb%charge(i) - if(abs(rr-(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)))>1e-5_double) & - write(*,*) 'Mesh error: ',rr,(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)) + ! if(abs(rr-(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)))>1e-5_double) & + ! write(*,*) 'Mesh error: ',rr,(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)) end do close(40) + !local_and_vkb%charge = zero write(*,*) 'Z and Zion are ',pseudo(i_species)%z,hgh_data(i_species)%Zion do i=1,ngrid rr = (beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)) @@ -695,6 +696,7 @@ subroutine read_hgh_input(i_species) rr_l = local_and_vkb%rr(i)**(ell + 2*(j-1)) proj = root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) if(projlocal_and_vkb%rr(n_r_proj_max)) n_r_proj_max = i flag_min(j,ell) = .false. end if diff --git a/tools/BasisGeneration/schro_module.f90 b/tools/BasisGeneration/schro_module.f90 index b0312bc2c..b38a7ae3f 100644 --- a/tools/BasisGeneration/schro_module.f90 +++ b/tools/BasisGeneration/schro_module.f90 @@ -92,6 +92,8 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) use numbers use mesh, ONLY: rr, nmesh, drdi_squared, rr_squared,drdi use radial_xc, ONLY: get_vxc + use read, ONLY: ps_format, hgh + use pseudo_tm_info, ONLY: pseudo implicit none @@ -108,10 +110,9 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) psi = zero newcharge = zero alpha_scf = 0.5_double - if(iprint>2) write(*,fmt='(/2x,"Finding unconfined energies for valence states")') resid = one - do while(resid>1e-8_double) + do while(resid>1e-12_double) newcharge = zero do i_shell = 1, val%n_occ if(iprint>2) write(*,fmt='(2x,"n=",i2," l=",i2)') val%n(i_shell), val%l(i_shell) @@ -130,6 +131,12 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) end if end do resid = zero + check = zero + do i=1,nmesh + resid = resid + drdi(i)*rr_squared(i)*(local_and_vkb%charge(i)-newcharge(i))**2 + check = check + drdi(i)*rr_squared(i)*local_and_vkb%charge(i) + end do + local_and_vkb%charge = alpha_scf*newcharge + (one-alpha_scf)*local_and_vkb%charge total_charge = zero check = zero do i=1,nmesh @@ -137,8 +144,9 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) total_charge = total_charge + drdi(i)*rr_squared(i)*newcharge(i) check = check + drdi(i)*rr_squared(i)*local_and_vkb%charge(i) end do + ! If initial charge is zero this is needed + if(abs(check-total_charge)>RD_ERR) local_and_vkb%charge = local_and_vkb%charge*total_charge/check write(*,*) 'Residual is ',resid, total_charge, check - local_and_vkb%charge = alpha_scf*newcharge + (one-alpha_scf)*local_and_vkb%charge if(iprint>0) then write(*,fmt='(/2x,"Unconfined valence state energies (Ha)")') write(*,fmt='(2x," n l AE energy PAO energy")') @@ -147,11 +155,17 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) en = val%n(i_shell) write(*,fmt='(2x,2i3,2f18.10)') en, ell, val%en_ps(i_shell), & val%en_pao(i_shell) + if(ps_format==hgh) val%en_ps(i_shell) = val%en_pao(i_shell) + end do + else if(ps_format==hgh) then + do i_shell = 1, val%n_occ val%en_ps(i_shell) = val%en_pao(i_shell) end do end if call radial_hartree(nmesh,local_and_vkb%charge,vha) + if(pseudo(i_species)%flag_pcc) local_and_vkb%charge = local_and_vkb%charge + local_and_vkb%pcc call get_vxc(nmesh,rr,local_and_vkb%charge,vxc) + if(pseudo(i_species)%flag_pcc) local_and_vkb%charge = local_and_vkb%charge - local_and_vkb%pcc end do return end subroutine find_unconfined_valence_states @@ -671,6 +685,7 @@ subroutine find_default_cutoffs(i_species,vha,vxc) deltaE_large_radius, deltaE_large_radius*HaToeV small_cutoff(i_shell) = large_cutoff(i_shell) end if + write(*,*) '# Radii: ',large_cutoff(i_shell),small_cutoff(i_shell) end do ! Create cutoffs based on defaults chosen by user if(paos%flag_cutoff==pao_cutoff_energies.OR.paos%flag_cutoff==pao_cutoff_default) then ! Same energy for all l/n shells @@ -1242,10 +1257,14 @@ subroutine integrate_vkb_outwards(i_species,n_kink,ell,psi,f,n_crossings,n_nodes end do !write(*,*) '# Pot mat and vec: ',pot_matrix, pot_vector ! Invert matrix - call dgesv(local_and_vkb%n_proj(ell), 1, pot_matrix, local_and_vkb%n_proj(ell), ipiv, & - pot_vector, local_and_vkb%n_proj(ell), info) - if(info/=0) call cq_abort("Error from dgesv called in integrate_vkb_outward: ",info) - if(iprint>6) write(*,fmt='("In integrate_vkb, coefficients are ",3f18.10)') pot_vector + if(local_and_vkb%n_proj(ell)>0) then + call dgesv(local_and_vkb%n_proj(ell), 1, pot_matrix, local_and_vkb%n_proj(ell), ipiv, & + pot_vector, local_and_vkb%n_proj(ell), info) + if(info/=0) call cq_abort("Error from dgesv called in integrate_vkb_outward: ",info) + if(iprint>6) write(*,fmt='("In integrate_vkb, coefficients are ",3f18.10)') pot_vector + else + pot_vector = zero + end if ! Construct total outward wavefunction psi(1:n_kink) = psi_h(1:n_kink) do i_proj=1,local_and_vkb%n_proj(ell) From 64a2992d795da590261e94eeec7fb4bd2c41dbf2 Mon Sep 17 00:00:00 2001 From: ayakon Date: Mon, 27 May 2024 17:37:28 +0900 Subject: [PATCH 126/249] Bug fix: in sub: matrix_trace in mult_module.f90, sf was corrected to sf1 for loc to check overflow. --- src/mult_module.f90 | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/mult_module.f90 b/src/mult_module.f90 index 34dd80aef..84f6a2bba 100644 --- a/src/mult_module.f90 +++ b/src/mult_module.f90 @@ -2761,6 +2761,8 @@ end subroutine matrix_scale !! Changed MPI_allreduce to gsum !! 2008/05/22 ast !! Added timers + !! 2024/05/27 nakata + !! bugfix: corrected sf to sf1 for loc to check overflow !! SOURCE !! real(double) function matrix_trace(A) @@ -2788,7 +2790,7 @@ real(double) function matrix_trace(A) do i = 1, bundle%nm_nodgroup(np) ! Loop over atoms in partition iprim = iprim + 1 sf1 = mat(np,Ah)%ndimi(i) - loc = (sf - 1) * sf1 + sf - 1 + mat(np,Ah)%onsite(i) + loc = (sf1 - 1) * sf1 + sf1 - 1 + mat(np,Ah)%onsite(i) if (loc > mat_p(A)%length) & call cq_abort("Overflow error in trace: ", & loc, mat_p(A)%length) From 468852801eb356da795b8b6a0a48b73219b15513 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 28 May 2024 11:28:39 +0100 Subject: [PATCH 127/249] Add eri becnhmarks to testsuite --- .../C_PBE_SZP_CQ.ion | 3983 +++++++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 41 + .../Conquest_out.ref | 95 + .../H_PBE_SZP_CQ.ion | 3055 +++++++++++++ .../C_PBE_SZP_CQ.ion | 3983 +++++++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 41 + .../Conquest_out.ref | 95 + .../H_PBE_SZP_CQ.ion | 3055 +++++++++++++ testsuite/test_check_output.py | 8 + 11 files changed, 14376 insertions(+) create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, 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122 0.0100731531443562 1.2188515304670979 + 0.00000000000 -2.03679627278 + 0.01007315314 -2.02955976021 + 0.02014630629 -2.00792509998 + 0.03021945943 -1.97211591296 + 0.04029261258 -1.92250210315 + 0.05036576572 -1.85959564075 + 0.06043891887 -1.78404474505 + 0.07051207201 -1.69662653002 + 0.08058522515 -1.59823817581 + 0.09065837830 -1.48988676041 + 0.10073153144 -1.37267783375 + 0.11080468459 -1.24780289757 + 0.12087783773 -1.11652591119 + 0.13095099088 -0.98016899681 + 0.14102414402 -0.84009749955 + 0.15109729717 -0.69770457834 + 0.16117045031 -0.55439550743 + 0.17124360345 -0.41157186438 + 0.18131675660 -0.27061579181 + 0.19138990974 -0.13287451325 + 0.20146306289 0.00035471961 + 0.21153621603 0.12783907442 + 0.22160936918 0.24842381369 + 0.23168252232 0.36104504226 + 0.24175567546 0.46474137956 + 0.25182882861 0.55866442467 + 0.26190198175 0.64208789215 + 0.27197513490 0.71441531794 + 0.28204828804 0.77518624721 + 0.29212144119 0.82408083153 + 0.30219459433 0.86092279192 + 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1.96913095235 + 0.97709585500 1.87961404838 + 0.98716900815 1.78274625156 + 0.99724216129 1.67958781722 + 1.00731531444 1.57125660564 + 1.01738846758 1.45891526415 + 1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 0.76503750838 -0.47976996645 + 0.77510379138 -0.56753645077 + 0.78517007439 -0.64109158903 + 0.79523635739 -0.70086125650 + 0.80530264040 -0.74736970182 + 0.81536892340 -0.78123349775 + 0.82543520641 -0.80315403659 + 0.83550148941 -0.81390872513 + 0.84556777242 -0.81434105828 + 0.85563405542 -0.80534975830 + 0.86570033843 -0.78787718999 + 0.87576662143 -0.76289726097 + 0.88583290443 -0.73140302626 + 0.89589918744 -0.69439421651 + 0.90596547044 -0.65286490230 + 0.91603175345 -0.60779150498 + 0.92609803645 -0.56012134691 + 0.93616431946 -0.51076192736 + 0.94623060246 -0.46057108552 + 0.95629688547 -0.41034819920 + 0.96636316847 -0.36082653988 + 0.97642945148 -0.31266688502 + 0.98649573448 -0.26645246169 + 0.99656201749 -0.22268527004 + 1.00662830049 -0.18178381005 + 1.01669458350 -0.14408220775 + 1.02676086650 -0.10983071456 + 1.03682714951 -0.07919752451 + 1.04689343251 -0.05227183752 + 1.05695971552 -0.02906807275 + 1.06702599852 -0.00953111721 + 1.07709228153 0.00645750951 + 1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 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0.34225362217 -0.71116787705 + 0.35231990517 -0.31428346542 + 0.36238618818 0.03847373466 + 0.37245247118 0.34946097774 + 0.38251875419 0.62137063477 + 0.39258503719 0.85717168549 + 0.40265132020 1.06004935826 + 0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 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0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input new file mode 100644 index 000000000..ba227e413 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input @@ -0,0 +1,41 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.1e-6 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 3 +EXX.GridSpacing 0.4 +EXX.GTO F + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZP_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref new file mode 100644 index 000000000..dcb4c93c2 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref @@ -0,0 +1,95 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/04/24 at 18:46 +0200 + Code was compiled on 2024/03/25 at 16:34 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-215-gc00a071c + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 4 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 2 threads + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.55970E-07 after 11 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -14.028830939468907 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0006939243 0.0000000000 -0.0384822038 + force: 2 -0.0006235821 -0.0000000000 0.0384957819 + force: 3 0.0538283496 0.0000000000 -0.0297448753 + force: 4 0.0536942132 0.0000000000 0.0296363377 + force: 5 -0.0531308562 0.0000000000 0.0292335571 + force: 6 -0.0530780764 0.0000000000 -0.0291384102 + + force: Maximum force : 0.05382835(Ha/a0) on atom 3 in x direction + force: Force Residual: 0.05454528 Ha/a0 + force: Total stress: -0.95572370 -0.00138926 -0.92184508 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 169.528 MB + + Total run time was: 539.323 seconds diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion new file mode 100644 index 000000000..0faa93ce1 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion @@ -0,0 +1,3055 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2024/04/24 at 18:15 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 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AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 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1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 29.18789366056 + 0.10066283005 28.72844486012 + 0.11072911305 28.23161368982 + 0.12079539606 27.70037611243 + 0.13086167906 27.13784925934 + 0.14092796207 26.54725826712 + 0.15099424507 25.93190252323 + 0.16106052808 25.29512168525 + 0.17112681108 24.64026206618 + 0.18119309409 23.97064368438 + 0.19125937709 23.28952852171 + 0.20132566010 22.60009030991 + 0.21139194310 21.90538631325 + 0.22145822611 21.20833135831 + 0.23152450911 20.51167452084 + 0.24159079212 19.81797855134 + 0.25165707512 19.12960259036 + 0.26172335813 18.44868790415 + 0.27178964113 17.77714714768 + 0.28185592414 17.11665699374 + 0.29192220714 16.46865416690 + 0.30198849015 15.83433498528 + 0.31205477315 15.21465810657 + 0.32212105616 14.61035049826 + 0.33218733916 14.02191636780 + 0.34225362217 13.44964892097 + 0.35231990517 12.89364450666 + 0.36238618818 12.35381905605 + 0.37245247118 11.82992636586 + 0.38251875419 11.32157791349 + 0.39258503719 10.82826381832 + 0.40265132020 10.34937464453 + 0.41271760320 9.88422360548 + 0.42278388621 9.43206880110 + 0.43285016921 8.99213518846 + 0.44291645222 8.56363581214 + 0.45298273522 8.14579214426 + 0.46304901823 7.73785302391 + 0.47311530123 7.33911209766 + 0.48318158424 6.94892340729 + 0.49324786724 6.56671495839 + 0.50331415025 6.19200010751 + 0.51338043325 5.82438664261 + 0.52344671626 5.46358344219 + 0.53351299926 5.10940472502 + 0.54357928227 4.76177184902 + 0.55364556527 4.42071273627 + 0.56371184828 4.08635897940 + 0.57377813128 3.75894077122 + 0.58384441429 3.43877983279 + 0.59391069729 3.12628047812 + 0.60397698030 2.82191908045 + 0.61404326330 2.52623216616 + 0.62410954631 2.23980336864 + 0.63417582931 1.96324956630 + 0.64424211232 1.69720643216 + 0.65430839532 1.44231371375 + 0.66437467833 1.19920051114 + 0.67444096133 0.96847083362 + 0.68450724434 0.75068969575 + 0.69457352734 0.54637000838 + 0.70463981035 0.35596048608 + 0.71470609335 0.17983478378 + 0.72477237636 0.01828203611 + 0.73483865936 -0.12850104534 + 0.74490494237 -0.26041640179 + 0.75497122537 -0.37746909600 + 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1.08715856453 0.01907273151 + 1.09722484754 0.02853837466 + 1.10729113054 0.03511916576 + 1.11735741355 0.03911243467 + 1.12742369655 0.04083967306 + 1.13748997956 0.04063813598 + 1.14755626256 0.03885260861 + 1.15762254557 0.03582749720 + 1.16768882857 0.03189937116 + 1.17775511158 0.02739010441 + 1.18782139458 0.02260068393 + 1.19788767759 0.01780580691 + 1.20795396059 0.01324922850 + 1.21802024360 0.00914066581 + 1.22808652660 0.00565404491 + 1.23815280961 0.00292170520 + 1.24821909261 0.00105813243 + 1.25828537562 0.00014208863 + 1.26835165862 -0.00003891762 + 1.27841794163 0.00000000000 + 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 -24.75725690616 + 0.01006628300 -24.71148359303 + 0.02013256601 -24.57456970669 + 0.03019884901 -24.34772766816 + 0.04026513202 -24.03296152275 + 0.05033141502 -23.63304198503 + 0.06039769803 -23.15147204702 + 0.07046398103 -22.59244368237 + 0.08053026404 -21.96078617935 + 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0.41271760320 1.23334390269 + 0.42278388621 1.38048947212 + 0.43285016921 1.50495407640 + 0.44291645222 1.61018151031 + 0.45298273522 1.69953612721 + 0.46304901823 1.77625125187 + 0.47311530123 1.84338195027 + 0.48318158424 1.90376278527 + 0.49324786724 1.95997109251 + 0.50331415025 2.01429620702 + 0.51338043325 2.06871495600 + 0.52344671626 2.12487363208 + 0.53351299926 2.18407653722 + 0.54357928227 2.24728108665 + 0.55364556527 2.31509933702 + 0.56371184828 2.38780571546 + 0.57377813128 2.46535061485 + 0.58384441429 2.54737943064 + 0.59391069729 2.63325654029 + 0.60397698030 2.72209364339 + 0.61404326330 2.81278182903 + 0.62410954631 2.90402668602 + 0.63417582931 2.99438573374 + 0.64424211232 3.08230743986 + 0.65430839532 3.16617105697 + 0.66437467833 3.24432656109 + 0.67444096133 3.31513392611 + 0.68450724434 3.37700108646 + 0.69457352734 3.42841988271 + 0.70463981035 3.46799940797 + 0.71470609335 3.49449622795 + 0.72477237636 3.50684097954 + 0.73483865936 3.50416094900 + 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0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input new file mode 100644 index 000000000..ba227e413 --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input @@ -0,0 +1,41 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 0.1e-6 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 3 +EXX.GridSpacing 0.4 +EXX.GTO F + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZP_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref new file mode 100644 index 000000000..dcb4c93c2 --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref @@ -0,0 +1,95 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/04/24 at 18:46 +0200 + Code was compiled on 2024/03/25 at 16:34 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-215-gc00a071c + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 4 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 2 threads + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.55970E-07 after 11 iterations + | Number of electrons = 12.000000 + |* Harris-Foulkes energy = -14.028830939468907 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0006939243 0.0000000000 -0.0384822038 + force: 2 -0.0006235821 -0.0000000000 0.0384957819 + force: 3 0.0538283496 0.0000000000 -0.0297448753 + force: 4 0.0536942132 0.0000000000 0.0296363377 + force: 5 -0.0531308562 0.0000000000 0.0292335571 + force: 6 -0.0530780764 0.0000000000 -0.0291384102 + + force: Maximum force : 0.05382835(Ha/a0) on atom 3 in x direction + force: Force Residual: 0.05454528 Ha/a0 + force: Total stress: -0.95572370 -0.00138926 -0.92184508 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 169.528 MB + + Total run time was: 539.323 seconds diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion new file mode 100644 index 000000000..0faa93ce1 --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion @@ -0,0 +1,3055 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2024/04/24 at 18:15 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 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AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/testsuite/test_check_output.py b/testsuite/test_check_output.py index bd2392ff7..2a8c8c68b 100644 --- a/testsuite/test_check_output.py +++ b/testsuite/test_check_output.py @@ -83,6 +83,14 @@ class TestClass: [ "test_005_isol_C2H4_4proc_PBE0GTO", ["Harris-Foulkes energy"] + ], + [ + "test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF", + ["Harris-Foulkes energy"] + ], + [ + "test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF", + ["Harris-Foulkes energy"] ] ]) def test_all(self, test_dir, keys, testsuite_directory): From 2bce9591125e3d51ae7dc8e026770f972b918541 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 25 Apr 2024 15:33:41 +0100 Subject: [PATCH 128/249] Extract inner cri calc into seperate subroutine --- src/exx_kernel_default.f90 | 83 +++++++++++++++++++++++++------------- 1 file changed, 55 insertions(+), 28 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index e9bd0af59..52c140a0d 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -902,7 +902,59 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) return end subroutine get_X_matrix ! - ! + ! To ensure thread safety, variables which are altered must be passed in as parameters rather than imported. + ! TODO: Change name to something more descriptive + subroutine cri_eri_inner_calculation(phi_i, Ome_kj, nsf1, nsf2, nsf3, ewald_charge, & + dv, ncaddr, ncbeg, ia_nsup, work_out_3d, work_in_3d, c) + + use exx_poisson, only: exx_v_on_grid, exx_ewald_charge + + use exx_types, only: Phy_k, phi_j, phi_k, ewald_rho, p_gauss, w_gauss, reckernel_3d, ewald_pot, & + pulay_radius, p_ngauss, r_int, p_omega, exx_psolver, exx_pscheme, extent + + use GenBlas, only: dot + + use numbers, only: zero + + implicit none + + real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) + integer, intent(in) :: nsf1, nsf2 ! The indices of the loops from which this function is called + integer, intent(in) :: ncbeg, ia_nsup + real(double), intent(in) :: dv + real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) + real(double), intent(inout) :: c(:) + + integer :: ncaddr, nsf3 + + work_out_3d = zero + ! + work_in_3d = Phy_k(:,:,:,nsf1) * phi_j(:,:,:,nsf2) + ! + if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then + call exx_ewald_charge(work_in_3d,extent,dv,ewald_charge) + work_in_3d = work_in_3d - ewald_rho*ewald_charge + end if + ! + call exx_v_on_grid(inode,extent,work_in_3d,work_out_3d,r_int, & + exx_psolver,exx_pscheme,pulay_radius,p_omega,p_ngauss,p_gauss,& + w_gauss,reckernel_3d) + + if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then + work_out_3d = work_out_3d + ewald_pot*ewald_charge + end if + ! + Ome_kj = work_out_3d * phi_k(:,:,:,nsf1) + ! + ncaddr = ncbeg + ia_nsup * (nsf2 - 1) + ! + do nsf3 = 1, ia_nsup + ! + c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) & + + dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv + ! + end do ! nsf3 = 1, ia%nsup + end subroutine cri_eri_inner_calculation ! !!****f* exx_kernel_default/m_kern_exx_cri * !! @@ -1186,33 +1238,8 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !$omp do schedule(runtime) collapse(2) do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup - work_out_3d = zero - ! - work_in_3d = Phy_k(:,:,:,nsf1) * phi_j(:,:,:,nsf2) - ! - if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then - call exx_ewald_charge(work_in_3d,extent,dv,ewald_charge) - work_in_3d = work_in_3d - ewald_rho*ewald_charge - end if - ! - call exx_v_on_grid(inode,extent,work_in_3d,work_out_3d,r_int, & - exx_psolver,exx_pscheme,pulay_radius,p_omega,p_ngauss,p_gauss,& - w_gauss,reckernel_3d) - - if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then - work_out_3d = work_out_3d + ewald_pot*ewald_charge - end if - ! - Ome_kj = work_out_3d * phi_k(:,:,:,nsf1) - ! - ncaddr = ncbeg + ia%nsup * (nsf2 - 1) - ! - do nsf3 = 1, ia%nsup - ! - c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) & - + dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv - ! - end do ! nsf3 = 1, ia%nsup + call cri_eri_inner_calculation(phi_i, Ome_kj, nsf1, nsf2, nsf3, ewald_charge, dv, ncaddr, & + ncbeg, ia%nsup, work_out_3d, work_in_3d, c) ! end do ! nsf2 = 1, jb%nsup end do ! nsf1 = 1, kg%nsup From e341dabb8252049d69d0925e6eff6d8d3e3ebdc9 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Fri, 26 Apr 2024 12:55:51 +0100 Subject: [PATCH 129/249] Update count calculation to allow running the loop indices out of order i.e. threaded --- src/exx_kernel_default.f90 | 94 ++++++++++++++++++++++++++++++++------ 1 file changed, 79 insertions(+), 15 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 52c140a0d..ddd8563de 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -904,8 +904,8 @@ end subroutine get_X_matrix ! ! To ensure thread safety, variables which are altered must be passed in as parameters rather than imported. ! TODO: Change name to something more descriptive - subroutine cri_eri_inner_calculation(phi_i, Ome_kj, nsf1, nsf2, nsf3, ewald_charge, & - dv, ncaddr, ncbeg, ia_nsup, work_out_3d, work_in_3d, c) + subroutine cri_eri_inner_calculation(phi_i, Ome_kj, nsf1, nsf2, nsf3, dv & + ncaddr, ncbeg, ia_nsup, ewald_charge, work_out_3d, work_in_3d, c) use exx_poisson, only: exx_v_on_grid, exx_ewald_charge @@ -918,14 +918,15 @@ subroutine cri_eri_inner_calculation(phi_i, Ome_kj, nsf1, nsf2, nsf3, ewald_char implicit none - real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) - integer, intent(in) :: nsf1, nsf2 ! The indices of the loops from which this function is called - integer, intent(in) :: ncbeg, ia_nsup - real(double), intent(in) :: dv - real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) + real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) + integer, intent(in) :: nsf1, nsf2 ! The indices of the loops from which this function is called + integer, intent(in) :: ncbeg, ia_nsup + real(double), intent(in) :: dv + real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) real(double), intent(inout) :: c(:) - integer :: ncaddr, nsf3 + integer :: ncaddr, nsf3 + real(double) :: exx_mat_elem work_out_3d = zero ! @@ -1238,6 +1239,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !$omp do schedule(runtime) collapse(2) do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup + ! call cri_eri_inner_calculation(phi_i, Ome_kj, nsf1, nsf2, nsf3, ewald_charge, dv, ncaddr, & ncbeg, ia%nsup, work_out_3d, work_in_3d, c) ! @@ -1383,7 +1385,8 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! integer :: maxsuppfuncs integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb - integer :: r, s, t, count + integer :: r, s, t, + integer :: k_count, l_count, ld_count, kg_count, i_count, j_count, jb_count, count ! ! GTO integer :: i_nx, j_nx, k_nx, l_nx @@ -1403,8 +1406,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & dv = dr**3 maxsuppfuncs = maxval(nsf_species) ! - count = 1 - ! !!$ !!$ ****[ k loop ]**** !!$ @@ -1444,6 +1445,8 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !print*, 'jbnab2ch', jbnab2ch !print* ! + ! The current state of count + k_count = (k - 1) * nbnab(k_in_part) !!$ !!$ ****[ l do loop ]**** !!$ @@ -1466,10 +1469,23 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !yl = ld%xyz_cv(2) !zl = ld%xyz_cv(3) ! + ! The current state of count + ! l_count = (k - 1) * nbnab(k_in_part) * ld%nsup + & + ! (l - 1) * ld%nsup + l_count = k_count + (l - 1) + l_count = l_count * ld%nsup + ! ld_loop: do nsf_ld = 1, ld%nsup ! nbaddr = nbbeg + kg%nsup * (nsf_ld - 1) ! + ! The current state of count + ! count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup + & + ! (l - 1) * ld%nsup * kg%nsup + & + ! (nsf_ld - 1) * kg%nsup + ld_count = l_count + (nsf_ld - 1) + ld_count = ld_count * kg%nsup + ! kg_loop: do nsf_kg = 1, kg%nsup ! if ( backup_eris ) then @@ -1477,6 +1493,15 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & else K_val = b(nbaddr+nsf_kg-1) end if + ! + ! The current state of count + ! kg_count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) + & + ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) + & + ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) + & + ! (nsf_kg - 1) * at%n_hnab(k_in_halo) + kg_count = ld_count + (nsf_kg - 1) + kg_count = kg_count * at%n_hnab(k_in_halo) + ! !!$ !!$ ****[ i loop ]**** !!$ @@ -1502,7 +1527,16 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !zi = ia%xyz_ip(3) !print*, size(chalo%i_h2d), shape(chalo%i_h2d) - ! + ! + ! The current state of count + ! i_count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & + ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & + ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & + ! (nsf_kg - 1) * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & + ! (i - 1) * nbnab(k_in_part) + i_count = kg_count + (i - 1) + i_count = i_count * nbnab(k_in_part) + ! !!$ !!$ ****[ j loop ]**** !!$ @@ -1536,7 +1570,28 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !yj = jb%xyz_cv(2) !zj = jb%xyz_cv(3) ! - jb_loop: do nsf_jb = 1, jb%nsup + ! The current state of count + ! j_count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup + & + ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup + & + ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup + & + ! (nsf_kg - 1) * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup + & + ! (i - 1) * nbnab(k_in_part) * jb%nsup + & + ! (j - 1) * jb%nsup + & + j_count = i_count + (j - 1) + j_count = j_count * jb%nsup + ! + jb_loop: do nsf_jb = 1, jb%nsup + ! + ! The current state of count + ! jb_count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & + ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & + ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & + ! (nsf_kg - 1) * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & + ! (i - 1) * nbnab(k_in_part) * jb%nsup * ia%nsup + & + ! (j - 1) * jb%nsup * ia%nsup + & + ! (nsf_jb - 1) * ia%nsup + jb_count = j_count + (nsf_jb - 1) + jb_count = jb_count * ia%nsup ! ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) ! @@ -1560,6 +1615,17 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call stop_timer(tmr_std_exx_poisson,.true.) ia_loop: do nsf_ia = 1, ia%nsup + ! + ! The current state of count + ! count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & + ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & + ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & + ! (nsf_kg - 1) * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & + ! (i - 1) * nbnab(k_in_part) * jb%nsup * ia%nsup + & + ! (j - 1) * jb%nsup * ia%nsup + & + ! (nsf_jb - 1) * ia%nsup + & + ! nsf_ia + count = jb_count + nsf_ia ! exx_mat_elem = zero ! @@ -1598,8 +1664,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + exx_mat_elem ! end if - ! - count = count + 1 ! end do ia_loop ! From 185bae6fd6dfd321d37826c9b8a8c8e04b496b14 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Fri, 26 Apr 2024 14:04:07 +0100 Subject: [PATCH 130/249] Refactor m_kern_exx_eri to call cri_eri_inner_calculation --- src/exx_kernel_default.f90 | 142 ++++++++++++------------------------- 1 file changed, 45 insertions(+), 97 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index ddd8563de..6afb11774 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -904,13 +904,14 @@ end subroutine get_X_matrix ! ! To ensure thread safety, variables which are altered must be passed in as parameters rather than imported. ! TODO: Change name to something more descriptive - subroutine cri_eri_inner_calculation(phi_i, Ome_kj, nsf1, nsf2, nsf3, dv & - ncaddr, ncbeg, ia_nsup, ewald_charge, work_out_3d, work_in_3d, c) + subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf3, kpart, dv, ncaddr, ncbeg, & + ia_nsup, backup_eris, start_count, ewald_charge, work_out_3d, work_in_3d, c) use exx_poisson, only: exx_v_on_grid, exx_ewald_charge - use exx_types, only: Phy_k, phi_j, phi_k, ewald_rho, p_gauss, w_gauss, reckernel_3d, ewald_pot, & - pulay_radius, p_ngauss, r_int, p_omega, exx_psolver, exx_pscheme, extent + use exx_types, only: phi_j, phi_k, ewald_rho, p_gauss, w_gauss, reckernel_3d, ewald_pot, & + pulay_radius, p_ngauss, r_int, p_omega, exx_psolver, exx_pscheme, extent, eris, & + store_eris use GenBlas, only: dot @@ -919,9 +920,10 @@ subroutine cri_eri_inner_calculation(phi_i, Ome_kj, nsf1, nsf2, nsf3, dv & implicit none real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) - integer, intent(in) :: nsf1, nsf2 ! The indices of the loops from which this function is called - integer, intent(in) :: ncbeg, ia_nsup - real(double), intent(in) :: dv + integer, intent(in) :: kpart, nsf1, nsf2 ! The indices of the loops from which this function is called + integer, intent(in) :: ncbeg, ia_nsup, start_count + logical, intent(in) :: backup_eris + real(double), intent(in) :: nsf1_array(:,:,:,:), dv real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) real(double), intent(inout) :: c(:) @@ -930,11 +932,11 @@ subroutine cri_eri_inner_calculation(phi_i, Ome_kj, nsf1, nsf2, nsf3, dv & work_out_3d = zero ! - work_in_3d = Phy_k(:,:,:,nsf1) * phi_j(:,:,:,nsf2) + work_in_3d = nsf1_array(:,:,:,nsf1) * phi_j(:,:,:,nsf2) ! if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then call exx_ewald_charge(work_in_3d,extent,dv,ewald_charge) - work_in_3d = work_in_3d - ewald_rho*ewald_charge + work_in_3d = work_in_3d - ewald_rho*ewald_charge end if ! call exx_v_on_grid(inode,extent,work_in_3d,work_out_3d,r_int, & @@ -951,8 +953,17 @@ subroutine cri_eri_inner_calculation(phi_i, Ome_kj, nsf1, nsf2, nsf3, dv & ! do nsf3 = 1, ia_nsup ! - c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) & - + dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv + exx_mat_elem = dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv + ! + if ( backup_eris ) then + ! + eris(kpart)%store_eris( start_count + nsf3 ) = exx_mat_elem + ! + else + ! + c(ncaddr + nsf3 - 1) = c(ncaddr + nsf3 - 1) + exx_mat_elem + ! + end if ! end do ! nsf3 = 1, ia%nsup end subroutine cri_eri_inner_calculation @@ -1229,19 +1240,19 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Begin the parallel region here as earlier allocations make it difficult to do before now. ! However, this should be possible in future work. ! - !$omp parallel default(none) reduction(+: c) & - !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_nsup,Phy_k,phi_j,phi_k,ncbeg,ia, & - !$omp tmr_std_exx_matmult,ewald_pot,phi_i,exx_psolver,exx_pscheme,extent,dv, & - !$omp ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & - !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj, & + !$omp parallel default(none) reduction(+: c) & + !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_nsup,Phy_k,phi_j,phi_k,ncbeg,ia,kpart, & + !$omp tmr_std_exx_matmult,ewald_pot,phi_i,exx_psolver,exx_pscheme,extent,dv, & + !$omp ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & + !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj, & !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer !$omp do schedule(runtime) collapse(2) do nsf1 = 1, kg%nsup do nsf2 = 1, jb%nsup ! - call cri_eri_inner_calculation(phi_i, Ome_kj, nsf1, nsf2, nsf3, ewald_charge, dv, ncaddr, & - ncbeg, ia%nsup, work_out_3d, work_in_3d, c) + call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf1, nsf2, kpart, dv, ncaddr, ncbeg, & + ia%nsup, .false., 0, ewald_charge, work_out_3d, work_in_3d, c) ! end do ! nsf2 = 1, jb%nsup end do ! nsf1 = 1, kg%nsup @@ -1326,13 +1337,13 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & use exx_types, only: prim_atomic_data, neigh_atomic_data, & tmr_std_exx_accumul, tmr_std_exx_poisson, & tmr_std_exx_poisson, grid_spacing, r_int, extent,& - ewald_charge, ewald_rho, ewald_pot, eris, & + ewald_charge, ewald_rho, ewald_pot, & pulay_radius, p_omega, p_ngauss, p_gauss, w_gauss, & exx_psolver,exx_pscheme, & unit_exx_debug, unit_eri_debug ! - use exx_types, only: phi_i, phi_j, phi_k, phi_l, eris, & - work_in_3d, work_out_3d, exx_gto, exx_gto_poisson + use exx_types, only: phi_i_1d_buffer, phi_j, phi_k, phi_l, & + Ome_kj_1d_buffer, work_in_3d, work_out_3d use exx_types, only: exx_alloc ! use exx_memory, only: exx_mem_alloc @@ -1378,6 +1389,9 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & real(double) :: dr,dv,K_val real(double) :: exx_mat_elem ! + ! We allocate pointers here to point at 1D arrays later and allow contiguous access when passing to BLAS dot later + real(double), pointer :: phi_i(:,:,:,:), Ome_kj(:,:,:) + ! type(prim_atomic_data) :: ia !i_alpha type(neigh_atomic_data) :: jb !j_beta type(neigh_atomic_data) :: kg !k_gamma @@ -1385,7 +1399,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! integer :: maxsuppfuncs integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb - integer :: r, s, t, + integer :: r, s, t integer :: k_count, l_count, ld_count, kg_count, i_count, j_count, jb_count, count ! ! GTO @@ -1517,7 +1531,8 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec, 'nsup', ia%nsup ! - if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i','alloc') + if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') + phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer ! call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) @@ -1566,6 +1581,8 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) ! + if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') + ! !xj = jb%xyz_cv(1) !yj = jb%xyz_cv(2) !zj = jb%xyz_cv(3) @@ -1580,6 +1597,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & j_count = i_count + (j - 1) j_count = j_count * jb%nsup ! + Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer jb_loop: do nsf_jb = 1, jb%nsup ! ! The current state of count @@ -1593,79 +1611,8 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & jb_count = j_count + (nsf_jb - 1) jb_count = jb_count * ia%nsup ! - ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) - ! - call start_timer(tmr_std_exx_poisson) - work_out_3d = zero - work_in_3d = phi_l(:,:,:,nsf_ld)*phi_j(:,:,:,nsf_jb) - ! - if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then - call exx_ewald_charge(work_in_3d,extent,dv,ewald_charge) - work_in_3d = work_in_3d - ewald_rho*ewald_charge - end if - ! - call exx_v_on_grid(inode,extent,work_in_3d,work_out_3d,r_int, & - exx_psolver,exx_pscheme,pulay_radius,p_omega,p_ngauss,p_gauss,& - w_gauss,reckernel_3d) - ! - if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then - work_out_3d = work_out_3d + ewald_pot*ewald_charge - end if - ! - call stop_timer(tmr_std_exx_poisson,.true.) - - ia_loop: do nsf_ia = 1, ia%nsup - ! - ! The current state of count - ! count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & - ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & - ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & - ! (nsf_kg - 1) * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & - ! (i - 1) * nbnab(k_in_part) * jb%nsup * ia%nsup + & - ! (j - 1) * jb%nsup * ia%nsup + & - ! (nsf_jb - 1) * ia%nsup + & - ! nsf_ia - count = jb_count + nsf_ia - ! - exx_mat_elem = zero - ! - call start_timer(tmr_std_exx_accumul) - ! - do r = 1, 2*extent+1 - do s = 1, 2*extent+1 - do t = 1, 2*extent+1 - - exx_mat_elem = exx_mat_elem & - + phi_k(t,s,r,nsf_kg) * phi_i(t,s,r,nsf_ia) * K_val & - * work_out_3d(t,s,r) * dv - - end do - end do - end do - ! - call stop_timer(tmr_std_exx_accumul,.true.) - ! - if ( exx_debug ) then - - write(unit_eri_debug,10) count, exx_mat_elem, K_val, & - '[',ia%ip, kg%global_num,'|',ld%global_num, jb%global_num,']', & - '(',nsf_ia,nsf_kg, '|',nsf_ld,nsf_jb, ')' , & - '[',ia%name,kg%name,'|',ld%name,jb%name,']' , & - ia%xyz_ip(3), kg%xyz_cv(3), ld%xyz_cv(3), jb%xyz_cv(3) - - end if - ! - if ( backup_eris ) then - ! - eris(kpart)%store_eris( count ) = exx_mat_elem - ! - else - ! - c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + exx_mat_elem - ! - end if - ! - end do ia_loop + call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_kg, nsf_jb, kpart, dv, ncaddr, ncbeg, & + ia%nsup, backup_eris, jb_count, ewald_charge, work_out_3d, work_in_3d, c) ! end do jb_loop ! @@ -1673,6 +1620,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end if ! + if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','dealloc') if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') ! !!$ @@ -1681,7 +1629,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end do j_loop ! - if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i','dealloc') + if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','dealloc') ! !!$ !!$ ****[ i end loop ]**** From aaa47b1440dd0b852f69f38b4b354282b6a56006 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Fri, 26 Apr 2024 17:12:08 +0100 Subject: [PATCH 131/249] Passing in correct nsf index --- src/exx_kernel_default.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 6afb11774..bb5219f0f 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -904,7 +904,7 @@ end subroutine get_X_matrix ! ! To ensure thread safety, variables which are altered must be passed in as parameters rather than imported. ! TODO: Change name to something more descriptive - subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf3, kpart, dv, ncaddr, ncbeg, & + subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpart, dv, ncaddr, ncbeg, & ia_nsup, backup_eris, start_count, ewald_charge, work_out_3d, work_in_3d, c) use exx_poisson, only: exx_v_on_grid, exx_ewald_charge @@ -1611,7 +1611,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & jb_count = j_count + (nsf_jb - 1) jb_count = jb_count * ia%nsup ! - call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_kg, nsf_jb, kpart, dv, ncaddr, ncbeg, & + call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, kpart, dv, ncaddr, ncbeg, & ia%nsup, backup_eris, jb_count, ewald_charge, work_out_3d, work_in_3d, c) ! end do jb_loop From c3b4b9828a868285c7ed31ef0f99eb345d53d917 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 29 Apr 2024 11:05:09 +0100 Subject: [PATCH 132/249] Account for looping from 1 to length i.e. missing one iteration --- src/exx_kernel_default.f90 | 30 +++++++++++++++--------------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index bb5219f0f..ce33edbbf 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1460,7 +1460,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !print* ! ! The current state of count - k_count = (k - 1) * nbnab(k_in_part) + k_count = (k - 1) * (nbnab(k_in_part) - 1) !!$ !!$ ****[ l do loop ]**** !!$ @@ -1485,9 +1485,9 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ! The current state of count ! l_count = (k - 1) * nbnab(k_in_part) * ld%nsup + & - ! (l - 1) * ld%nsup + ! (l - 1) * ld%nsup l_count = k_count + (l - 1) - l_count = l_count * ld%nsup + l_count = l_count * (ld%nsup - 1) ! ld_loop: do nsf_ld = 1, ld%nsup ! @@ -1498,7 +1498,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! (l - 1) * ld%nsup * kg%nsup + & ! (nsf_ld - 1) * kg%nsup ld_count = l_count + (nsf_ld - 1) - ld_count = ld_count * kg%nsup + ld_count = ld_count * (kg%nsup - 1) ! kg_loop: do nsf_kg = 1, kg%nsup ! @@ -1510,11 +1510,11 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ! The current state of count ! kg_count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) + & - ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) + & - ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) + & - ! (nsf_kg - 1) * at%n_hnab(k_in_halo) + ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) + & + ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) + & + ! (nsf_kg - 1) * at%n_hnab(k_in_halo) kg_count = ld_count + (nsf_kg - 1) - kg_count = kg_count * at%n_hnab(k_in_halo) + kg_count = kg_count * (at%n_hnab(k_in_halo) - 1) ! !!$ !!$ ****[ i loop ]**** @@ -1545,12 +1545,12 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ! The current state of count ! i_count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & - ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & - ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & - ! (nsf_kg - 1) * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & - ! (i - 1) * nbnab(k_in_part) + ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & + ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & + ! (nsf_kg - 1) * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & + ! (i - 1) * nbnab(k_in_part) i_count = kg_count + (i - 1) - i_count = i_count * nbnab(k_in_part) + i_count = i_count * (nbnab(k_in_part) - 1) ! !!$ !!$ ****[ j loop ]**** @@ -1595,7 +1595,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! (i - 1) * nbnab(k_in_part) * jb%nsup + & ! (j - 1) * jb%nsup + & j_count = i_count + (j - 1) - j_count = j_count * jb%nsup + j_count = j_count * (jb%nsup - 1) ! Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer jb_loop: do nsf_jb = 1, jb%nsup @@ -1609,7 +1609,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! (j - 1) * jb%nsup * ia%nsup + & ! (nsf_jb - 1) * ia%nsup jb_count = j_count + (nsf_jb - 1) - jb_count = jb_count * ia%nsup + jb_count = jb_count * (ia%nsup - 1) ! call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, kpart, dv, ncaddr, ncbeg, & ia%nsup, backup_eris, jb_count, ewald_charge, work_out_3d, work_in_3d, c) From ca7f4d9b3d5f4a921e3506fe5ce966631e981098 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 29 Apr 2024 13:25:44 +0100 Subject: [PATCH 133/249] Use temporary array to store backup values inside threaded regions --- src/exx_kernel_default.f90 | 82 ++++++++++++++++++++++++-------------- 1 file changed, 51 insertions(+), 31 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index ce33edbbf..267645534 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -904,8 +904,9 @@ end subroutine get_X_matrix ! ! To ensure thread safety, variables which are altered must be passed in as parameters rather than imported. ! TODO: Change name to something more descriptive - subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpart, dv, ncaddr, ncbeg, & - ia_nsup, backup_eris, start_count, ewald_charge, work_out_3d, work_in_3d, c) + subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpart, dv, & + ncaddr, ncbeg, ia_nsup, ewald_charge, work_out_3d, work_in_3d, c, & + backup_eris, store_eris_inner) use exx_poisson, only: exx_v_on_grid, exx_ewald_charge @@ -919,13 +920,17 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar implicit none - real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) - integer, intent(in) :: kpart, nsf1, nsf2 ! The indices of the loops from which this function is called - integer, intent(in) :: ncbeg, ia_nsup, start_count - logical, intent(in) :: backup_eris - real(double), intent(in) :: nsf1_array(:,:,:,:), dv - real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) - real(double), intent(inout) :: c(:) + integer :: maxsuppfuncs = maxval(nsf_species) + + real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) + integer, intent(in) :: kpart, nsf1, nsf2 ! The indices of the loops from which this function is called + integer, intent(in) :: ncbeg, ia_nsup + real(double), intent(in) :: nsf1_array(:,:,:,:), dv + real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) + real(double), intent(inout) :: c(:) + ! Backup eris parameters. Optional as they are only needed by eri function + logical, intent(in), :: backup_eris + real(double), intent(out), OPTIONAL :: store_eris_inner(maxsuppfuncs, maxsuppfuncs) integer :: ncaddr, nsf3 real(double) :: exx_mat_elem @@ -957,7 +962,8 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar ! if ( backup_eris ) then ! - eris(kpart)%store_eris( start_count + nsf3 ) = exx_mat_elem + ! eris(kpart)%store_eris( count ) = exx_mat_elem + store_eris_inner(nsf2, nsf3) = exx_mat_elem ! else ! @@ -1070,8 +1076,9 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: np, ni ! real(double), dimension(3) :: xyz_zero = zero - real(double) :: dr,dv,K_val - real(double) :: exx_mat_elem + real(double) :: dr,dv,K_val + real(double) :: exx_mat_elem + ! ! ! We allocate pointers here to point at 1D arrays later and allow contiguous access when passing to BLAS dot later real(double), pointer :: phi_i(:,:,:,:), Ome_kj(:,:,:) @@ -1081,8 +1088,8 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & type(neigh_atomic_data) :: kg !k_gamma type(neigh_atomic_data) :: ld !l_delta ! - integer :: maxsuppfuncs, nsf1, nsf2, nsf3 - integer :: r, s, t + integer :: maxsuppfuncs, nsf_kg, nsf_ld + integer :: r, s, t, count ! ! dr = grid_spacing @@ -1093,6 +1100,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !range_kl = 0.5d0 !unit_exx_debug1 = 333 ! + count = 1 ! !!$ !!$ ****[ k loop ]**** @@ -1158,16 +1166,16 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call exx_phi_on_grid(inode,ld%global_num,ld%spec,extent, & ld%xyz,ld%nsup,phi_l,r_int,xyz_zero) ! - do nsf2 = 1, ld%nsup + do nsf_ld = 1, ld%nsup ! - nbaddr = nbbeg + kg%nsup * (nsf2 - 1) + nbaddr = nbbeg + kg%nsup * (nsf_ld - 1) ! - do nsf1 = 1, kg%nsup + do nsf_kg = 1, kg%nsup ! - K_val = b(nbaddr+nsf1-1) + K_val = b(nbaddr+nsf_kg-1) ! call start_timer(tmr_std_exx_accumul) - Phy_k(:,:,:,nsf1) = Phy_k(:,:,:,nsf1) + K_val*phi_l(:,:,:,nsf2) + Phy_k(:,:,:,nsf_kg) = Phy_k(:,:,:,nsf_kg) + K_val*phi_l(:,:,:,nsf_ld) call stop_timer(tmr_std_exx_accumul,.true.) end do @@ -1244,18 +1252,19 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_nsup,Phy_k,phi_j,phi_k,ncbeg,ia,kpart, & !$omp tmr_std_exx_matmult,ewald_pot,phi_i,exx_psolver,exx_pscheme,extent,dv, & !$omp ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & - !$omp private(nsf1,nsf2,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj, & - !$omp ncaddr,nsf3,exx_mat_elem,r,s,t) + !$omp private(nsf_kg,nsf_ld,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj, & + !$omp ncaddr,exx_mat_elem,r,s,t) Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer !$omp do schedule(runtime) collapse(2) - do nsf1 = 1, kg%nsup - do nsf2 = 1, jb%nsup + do nsf_kg = 1, kg%nsup + do nsf_ld = 1, jb%nsup ! - call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf1, nsf2, kpart, dv, ncaddr, ncbeg, & - ia%nsup, .false., 0, ewald_charge, work_out_3d, work_in_3d, c) + call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf_kg, nsf_ld, kpart, dv, & + ncaddr, &ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & + .false.) ! - end do ! nsf2 = 1, jb%nsup - end do ! nsf1 = 1, kg%nsup + end do ! nsf_ld = 1, jb%nsup + end do ! nsf_kg = 1, kg%nsup !$omp end do !$omp end parallel ! @@ -1397,11 +1406,13 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & type(neigh_atomic_data) :: kg !k_gamma type(neigh_atomic_data) :: ld !l_delta ! - integer :: maxsuppfuncs + integer :: maxsuppfuncs = maxval(nsf_species) integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb integer :: r, s, t integer :: k_count, l_count, ld_count, kg_count, i_count, j_count, jb_count, count ! + real(double), dimension(maxsuppfuncs, maxsuppfuncs) :: store_eris_inner + ! ! GTO integer :: i_nx, j_nx, k_nx, l_nx integer :: i_ny, j_ny, k_ny, l_ny @@ -1418,7 +1429,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! dr = grid_spacing dv = dr**3 - maxsuppfuncs = maxval(nsf_species) + count = 1 ! !!$ !!$ ****[ k loop ]**** @@ -1611,10 +1622,19 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & jb_count = j_count + (nsf_jb - 1) jb_count = jb_count * (ia%nsup - 1) ! - call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, kpart, dv, ncaddr, ncbeg, & - ia%nsup, backup_eris, jb_count, ewald_charge, work_out_3d, work_in_3d, c) + call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, kpart, dv, & + ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & + backup_eris, store_eris_inner) ! end do jb_loop + + ! It is not ideal to repeat these loops here but it is currently necessary to keep the backup thread safe + do nsf_jb = 1, jb%nsup + do nsf_ia = 1, ia%nsup + eris(kpart)%store_eris( count ) = store_eris_inner(nsf_jb, nsf_ia) + count = count + 1 + end do + end do ! nsf_ld = 1, jb%nsup ! end if ! From c4fc40b0df089a4c6477ea1409a23edfc7721450 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 29 Apr 2024 14:12:31 +0100 Subject: [PATCH 134/249] Fix compiler errors --- src/exx_kernel_default.f90 | 21 ++++++++++++--------- 1 file changed, 12 insertions(+), 9 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 267645534..04d5f4336 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -920,8 +920,6 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar implicit none - integer :: maxsuppfuncs = maxval(nsf_species) - real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) integer, intent(in) :: kpart, nsf1, nsf2 ! The indices of the loops from which this function is called integer, intent(in) :: ncbeg, ia_nsup @@ -929,8 +927,8 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) real(double), intent(inout) :: c(:) ! Backup eris parameters. Optional as they are only needed by eri function - logical, intent(in), :: backup_eris - real(double), intent(out), OPTIONAL :: store_eris_inner(maxsuppfuncs, maxsuppfuncs) + logical, intent(in) :: backup_eris + real(double), intent(out), OPTIONAL :: store_eris_inner(:,:) integer :: ncaddr, nsf3 real(double) :: exx_mat_elem @@ -1260,7 +1258,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & do nsf_ld = 1, jb%nsup ! call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf_kg, nsf_ld, kpart, dv, & - ncaddr, &ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & + ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & .false.) ! end do ! nsf_ld = 1, jb%nsup @@ -1352,7 +1350,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & unit_exx_debug, unit_eri_debug ! use exx_types, only: phi_i_1d_buffer, phi_j, phi_k, phi_l, & - Ome_kj_1d_buffer, work_in_3d, work_out_3d + Ome_kj_1d_buffer, work_in_3d, work_out_3d, eris use exx_types, only: exx_alloc ! use exx_memory, only: exx_mem_alloc @@ -1406,12 +1404,12 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & type(neigh_atomic_data) :: kg !k_gamma type(neigh_atomic_data) :: ld !l_delta ! - integer :: maxsuppfuncs = maxval(nsf_species) + integer :: maxsuppfuncs integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb - integer :: r, s, t + integer :: r, s, t, stat integer :: k_count, l_count, ld_count, kg_count, i_count, j_count, jb_count, count ! - real(double), dimension(maxsuppfuncs, maxsuppfuncs) :: store_eris_inner + real(double), allocatable, dimension(:,:) :: store_eris_inner ! ! GTO integer :: i_nx, j_nx, k_nx, l_nx @@ -1427,6 +1425,10 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & real(double) :: eri_gto, eri_pao, test ! + maxsuppfuncs = MAXVAL(nsf_species) + allocate(store_eris_inner(maxsuppfuncs, maxsuppfuncs), STAT = stat) + if(stat /= 0) call cq_abort('m_kern_exx_eri: error allocating store_eris_inner!') + ! dr = grid_spacing dv = dr**3 count = 1 @@ -1436,6 +1438,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ k_loop: do k = 1, ahalo%nh_part(kpart) ! + write (*,*) kpart, ahalo%nh_part(kpart), k k_in_halo = ahalo%j_beg(kpart) + k - 1 k_in_part = ahalo%j_seq(k_in_halo) nbkbeg = ibaddr (k_in_part) From 3e3bce266998af6d935a000465864de0fbfce06f Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 29 Apr 2024 14:49:19 +0100 Subject: [PATCH 135/249] Use pointer array instead of directly counting iterations --- src/exx_kernel_default.f90 | 28 +++++++++------------------- 1 file changed, 9 insertions(+), 19 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 04d5f4336..a7e1f75c5 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -928,7 +928,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar real(double), intent(inout) :: c(:) ! Backup eris parameters. Optional as they are only needed by eri function logical, intent(in) :: backup_eris - real(double), intent(out), OPTIONAL :: store_eris_inner(:,:) + real(double), pointer, intent(out), OPTIONAL :: store_eris_inner(:,:) integer :: ncaddr, nsf3 real(double) :: exx_mat_elem @@ -956,6 +956,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar ! do nsf3 = 1, ia_nsup ! + ! Can we instead always store directly into store_eris_inner(nsf2, nsf3)? exx_mat_elem = dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv ! if ( backup_eris ) then @@ -1335,8 +1336,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! use gto_format_new, only: gto ! - use species_module, only: nsf_species - ! use exx_evalpao, only: exx_phi_on_grid ! use exx_evalgto, only: exx_gto_on_grid_prim @@ -1397,20 +1396,17 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & real(double) :: exx_mat_elem ! ! We allocate pointers here to point at 1D arrays later and allow contiguous access when passing to BLAS dot later - real(double), pointer :: phi_i(:,:,:,:), Ome_kj(:,:,:) + real(double), pointer :: phi_i(:,:,:,:), Ome_kj(:,:,:), store_eris_inner(:,:) ! type(prim_atomic_data) :: ia !i_alpha type(neigh_atomic_data) :: jb !j_beta type(neigh_atomic_data) :: kg !k_gamma type(neigh_atomic_data) :: ld !l_delta ! - integer :: maxsuppfuncs integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb integer :: r, s, t, stat integer :: k_count, l_count, ld_count, kg_count, i_count, j_count, jb_count, count ! - real(double), allocatable, dimension(:,:) :: store_eris_inner - ! ! GTO integer :: i_nx, j_nx, k_nx, l_nx integer :: i_ny, j_ny, k_ny, l_ny @@ -1425,10 +1421,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & real(double) :: eri_gto, eri_pao, test ! - maxsuppfuncs = MAXVAL(nsf_species) - allocate(store_eris_inner(maxsuppfuncs, maxsuppfuncs), STAT = stat) - if(stat /= 0) call cq_abort('m_kern_exx_eri: error allocating store_eris_inner!') - ! dr = grid_spacing dv = dr**3 count = 1 @@ -1611,7 +1603,13 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & j_count = i_count + (j - 1) j_count = j_count * (jb%nsup - 1) ! + ! TODO include bounds in Ome_kj_1d_buffer and store_eris Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer + ! + ! Point at the next block of eris to store and update counter + store_eris_inner(1:jb%nsup, 1:ia%nsup) => eris(kpart)%store_eris(count) + count = count + (jb%nsup * ia%nsup) + ! jb_loop: do nsf_jb = 1, jb%nsup ! ! The current state of count @@ -1630,14 +1628,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & backup_eris, store_eris_inner) ! end do jb_loop - - ! It is not ideal to repeat these loops here but it is currently necessary to keep the backup thread safe - do nsf_jb = 1, jb%nsup - do nsf_ia = 1, ia%nsup - eris(kpart)%store_eris( count ) = store_eris_inner(nsf_jb, nsf_ia) - count = count + 1 - end do - end do ! nsf_ld = 1, jb%nsup ! end if ! From 60ca5d5b1f70869a9632e7f03f417a8cf3606d1f Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 29 Apr 2024 15:50:02 +0100 Subject: [PATCH 136/249] Change pointer param to inout and type to target --- src/exx_kernel_default.f90 | 4 ++-- src/exx_types.f90 | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index a7e1f75c5..bb10ae4e6 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -928,7 +928,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar real(double), intent(inout) :: c(:) ! Backup eris parameters. Optional as they are only needed by eri function logical, intent(in) :: backup_eris - real(double), pointer, intent(out), OPTIONAL :: store_eris_inner(:,:) + real(double), pointer, intent(inout), OPTIONAL :: store_eris_inner(:,:) integer :: ncaddr, nsf3 real(double) :: exx_mat_elem @@ -1607,7 +1607,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer ! ! Point at the next block of eris to store and update counter - store_eris_inner(1:jb%nsup, 1:ia%nsup) => eris(kpart)%store_eris(count) + store_eris_inner(1:jb%nsup, 1:ia%nsup) => eris(kpart)%store_eris(count:count + (jb%nsup * ia%nsup)) count = count + (jb%nsup * ia%nsup) ! jb_loop: do nsf_jb = 1, jb%nsup diff --git a/src/exx_types.f90 b/src/exx_types.f90 index a842ece92..4a37f6cb0 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -181,7 +181,7 @@ module exx_types end type store_eris ! Electron repulsion integrals - type(store_eris), dimension(:), allocatable :: eris + type(store_eris), dimension(:), allocatable, target :: eris type prim_atomic_data integer :: pr From e2d2787832ae06a44aafece9c227428956780e7a Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 29 Apr 2024 16:02:15 +0100 Subject: [PATCH 137/249] Add one to count to prevent repeating store indices --- src/exx_kernel_default.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index bb10ae4e6..40f3ee016 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1608,7 +1608,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ! Point at the next block of eris to store and update counter store_eris_inner(1:jb%nsup, 1:ia%nsup) => eris(kpart)%store_eris(count:count + (jb%nsup * ia%nsup)) - count = count + (jb%nsup * ia%nsup) + count = count + (jb%nsup * ia%nsup) + 1 ! jb_loop: do nsf_jb = 1, jb%nsup ! From 7bc3a2e49d13f581f3c9c27d046e5cfd46de303b Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 29 Apr 2024 16:16:29 +0100 Subject: [PATCH 138/249] Swap store_eris_inner dimensions to match loops --- src/exx_kernel_default.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 40f3ee016..8286da1b9 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1607,7 +1607,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer ! ! Point at the next block of eris to store and update counter - store_eris_inner(1:jb%nsup, 1:ia%nsup) => eris(kpart)%store_eris(count:count + (jb%nsup * ia%nsup)) + store_eris_inner(1:ia%nsup, 1:jb%nsup) => eris(kpart)%store_eris(count:count + (jb%nsup * ia%nsup)) count = count + (jb%nsup * ia%nsup) + 1 ! jb_loop: do nsf_jb = 1, jb%nsup From d2f7a4ecf1940acec34b896f0bd450300c545832 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 30 Apr 2024 17:23:38 +0100 Subject: [PATCH 139/249] Pass correct multiplier into shared cri and eri subroutine --- src/exx_kernel_default.f90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 8286da1b9..ccb3d5a56 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -904,7 +904,7 @@ end subroutine get_X_matrix ! ! To ensure thread safety, variables which are altered must be passed in as parameters rather than imported. ! TODO: Change name to something more descriptive - subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpart, dv, & + subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpart, multiplier, & ncaddr, ncbeg, ia_nsup, ewald_charge, work_out_3d, work_in_3d, c, & backup_eris, store_eris_inner) @@ -923,7 +923,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) integer, intent(in) :: kpart, nsf1, nsf2 ! The indices of the loops from which this function is called integer, intent(in) :: ncbeg, ia_nsup - real(double), intent(in) :: nsf1_array(:,:,:,:), dv + real(double), intent(in) :: nsf1_array(:,:,:,:), multiplier real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) real(double), intent(inout) :: c(:) ! Backup eris parameters. Optional as they are only needed by eri function @@ -957,7 +957,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar do nsf3 = 1, ia_nsup ! ! Can we instead always store directly into store_eris_inner(nsf2, nsf3)? - exx_mat_elem = dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv + exx_mat_elem = dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * multiplier ! if ( backup_eris ) then ! @@ -1623,7 +1623,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & jb_count = j_count + (nsf_jb - 1) jb_count = jb_count * (ia%nsup - 1) ! - call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, kpart, dv, & + call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, kpart, dv * K_val, & ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & backup_eris, store_eris_inner) ! From c775fbeb6510b118f795ed112f3a308e89a3d3c3 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 30 Apr 2024 17:27:44 +0100 Subject: [PATCH 140/249] Add dv back in to signature --- src/exx_kernel_default.f90 | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index ccb3d5a56..0c0a3b215 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -904,9 +904,9 @@ end subroutine get_X_matrix ! ! To ensure thread safety, variables which are altered must be passed in as parameters rather than imported. ! TODO: Change name to something more descriptive - subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpart, multiplier, & - ncaddr, ncbeg, ia_nsup, ewald_charge, work_out_3d, work_in_3d, c, & - backup_eris, store_eris_inner) + subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpart, dv, & + multiplier, ncaddr, ncbeg, ia_nsup, ewald_charge, work_out_3d, work_in_3d, & + c, backup_eris, store_eris_inner) use exx_poisson, only: exx_v_on_grid, exx_ewald_charge @@ -923,7 +923,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) integer, intent(in) :: kpart, nsf1, nsf2 ! The indices of the loops from which this function is called integer, intent(in) :: ncbeg, ia_nsup - real(double), intent(in) :: nsf1_array(:,:,:,:), multiplier + real(double), intent(in) :: nsf1_array(:,:,:,:), dv, multiplier real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) real(double), intent(inout) :: c(:) ! Backup eris parameters. Optional as they are only needed by eri function @@ -957,7 +957,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar do nsf3 = 1, ia_nsup ! ! Can we instead always store directly into store_eris_inner(nsf2, nsf3)? - exx_mat_elem = dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * multiplier + exx_mat_elem = dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv * multiplier ! if ( backup_eris ) then ! @@ -1258,8 +1258,8 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & do nsf_kg = 1, kg%nsup do nsf_ld = 1, jb%nsup ! - call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf_kg, nsf_ld, kpart, dv, & - ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & + call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf_kg, nsf_ld, kpart, dv, 1.0d0, & + ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & .false.) ! end do ! nsf_ld = 1, jb%nsup @@ -1623,7 +1623,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & jb_count = j_count + (nsf_jb - 1) jb_count = jb_count * (ia%nsup - 1) ! - call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, kpart, dv * K_val, & + call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, kpart, dv, K_val, & ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & backup_eris, store_eris_inner) ! From 0f10d5282de0cfc08c41f2704d7eb1bef9ebd894 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 1 May 2024 15:39:52 +0100 Subject: [PATCH 141/249] Fix incrementing counter --- src/exx_kernel_default.f90 | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 0c0a3b215..d7789906a 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -641,6 +641,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) if(stat/=0) call cq_abort('Error allocating memory toeris/exx !',stat) call reg_alloc_mem(area_exx, nb_eris, type_int,'eris',unit_memory_write) eris(kpart)%filter_eris = .true. + ! ! Second dummy call for poor-man filtering of ERIs ! @@ -929,7 +930,6 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar ! Backup eris parameters. Optional as they are only needed by eri function logical, intent(in) :: backup_eris real(double), pointer, intent(inout), OPTIONAL :: store_eris_inner(:,:) - integer :: ncaddr, nsf3 real(double) :: exx_mat_elem @@ -962,7 +962,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar if ( backup_eris ) then ! ! eris(kpart)%store_eris( count ) = exx_mat_elem - store_eris_inner(nsf2, nsf3) = exx_mat_elem + store_eris_inner(nsf3, nsf2) = exx_mat_elem ! else ! @@ -1423,14 +1423,13 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! dr = grid_spacing dv = dr**3 - count = 1 + count = 0 ! !!$ !!$ ****[ k loop ]**** !!$ k_loop: do k = 1, ahalo%nh_part(kpart) ! - write (*,*) kpart, ahalo%nh_part(kpart), k k_in_halo = ahalo%j_beg(kpart) + k - 1 k_in_part = ahalo%j_seq(k_in_halo) nbkbeg = ibaddr (k_in_part) @@ -1607,8 +1606,8 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer ! ! Point at the next block of eris to store and update counter - store_eris_inner(1:ia%nsup, 1:jb%nsup) => eris(kpart)%store_eris(count:count + (jb%nsup * ia%nsup)) - count = count + (jb%nsup * ia%nsup) + 1 + store_eris_inner(1:ia%nsup, 1:jb%nsup) => eris(kpart)%store_eris(count+1:count + (jb%nsup * ia%nsup)) + count = count + (jb%nsup * ia%nsup) ! jb_loop: do nsf_jb = 1, jb%nsup ! From 672cc0780c29588e52fc7186f19bb2c47e86b6d6 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 15 May 2024 15:00:31 +0100 Subject: [PATCH 142/249] Tidy up m_kern_exx_eri and correct phi_k index in cri_eri_inner_calculation --- src/exx_kernel_default.f90 | 114 +++---------------------------------- 1 file changed, 8 insertions(+), 106 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index d7789906a..c71c4069e 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -905,15 +905,14 @@ end subroutine get_X_matrix ! ! To ensure thread safety, variables which are altered must be passed in as parameters rather than imported. ! TODO: Change name to something more descriptive - subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpart, dv, & + subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_kg, dv, & multiplier, ncaddr, ncbeg, ia_nsup, ewald_charge, work_out_3d, work_in_3d, & c, backup_eris, store_eris_inner) use exx_poisson, only: exx_v_on_grid, exx_ewald_charge use exx_types, only: phi_j, phi_k, ewald_rho, p_gauss, w_gauss, reckernel_3d, ewald_pot, & - pulay_radius, p_ngauss, r_int, p_omega, exx_psolver, exx_pscheme, extent, eris, & - store_eris + pulay_radius, p_ngauss, r_int, p_omega, exx_psolver, exx_pscheme, extent, store_eris use GenBlas, only: dot @@ -922,7 +921,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar implicit none real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) - integer, intent(in) :: kpart, nsf1, nsf2 ! The indices of the loops from which this function is called + integer, intent(in) :: nsf1, nsf2, nsf_kg ! The indices of the loops from which this function is called integer, intent(in) :: ncbeg, ia_nsup real(double), intent(in) :: nsf1_array(:,:,:,:), dv, multiplier real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) @@ -950,7 +949,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, kpar work_out_3d = work_out_3d + ewald_pot*ewald_charge end if ! - Ome_kj = work_out_3d * phi_k(:,:,:,nsf1) + Ome_kj = work_out_3d * phi_k(:,:,:,nsf_kg) ! ncaddr = ncbeg + ia_nsup * (nsf2 - 1) ! @@ -1258,7 +1257,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & do nsf_kg = 1, kg%nsup do nsf_ld = 1, jb%nsup ! - call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf_kg, nsf_ld, kpart, dv, 1.0d0, & + call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf_kg, nsf_ld, nsf_kg, dv, 1.0d0, & ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & .false.) ! @@ -1393,7 +1392,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & real(double), dimension(3) :: xyz_zero = zero ! real(double) :: dr,dv,K_val - real(double) :: exx_mat_elem ! ! We allocate pointers here to point at 1D arrays later and allow contiguous access when passing to BLAS dot later real(double), pointer :: phi_i(:,:,:,:), Ome_kj(:,:,:), store_eris_inner(:,:) @@ -1403,23 +1401,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & type(neigh_atomic_data) :: kg !k_gamma type(neigh_atomic_data) :: ld !l_delta ! - integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb - integer :: r, s, t, stat - integer :: k_count, l_count, ld_count, kg_count, i_count, j_count, jb_count, count - ! - ! GTO - integer :: i_nx, j_nx, k_nx, l_nx - integer :: i_ny, j_ny, k_ny, l_ny - integer :: i_nz, j_nz, k_nz, l_nz - character(len=8) :: i_nt, j_nt, k_nt, l_nt - integer :: ia_gto, jb_gto, kg_gto, ld_gto - real(double) :: ai, aj, ak, al, di, dj, dk, dl - real(double) :: i_norm, j_norm, k_norm, l_norm - !real(double) :: xi, xj, xk, xl - !real(double) :: yi, yj, yk, yl - !real(double) :: zi, zj, zk, zl - - real(double) :: eri_gto, eri_pao, test + integer :: nsf_kg, nsf_ld, nsf_jb, count ! dr = grid_spacing dv = dr**3 @@ -1460,12 +1442,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! nbbeg = nb_nd_kbeg ! - !print*, 'size jbnab2ch', size(jbnab2ch) - !print*, 'jbnab2ch', jbnab2ch - !print* - ! - ! The current state of count - k_count = (k - 1) * (nbnab(k_in_part) - 1) !!$ !!$ ****[ l do loop ]**** !!$ @@ -1484,27 +1460,10 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call exx_phi_on_grid(inode,ld%global_num,ld%spec,extent, & ld%xyz,ld%nsup,phi_l,r_int,xyz_zero) ! - !xl = ld%xyz_cv(1) - !yl = ld%xyz_cv(2) - !zl = ld%xyz_cv(3) - ! - ! The current state of count - ! l_count = (k - 1) * nbnab(k_in_part) * ld%nsup + & - ! (l - 1) * ld%nsup - l_count = k_count + (l - 1) - l_count = l_count * (ld%nsup - 1) - ! ld_loop: do nsf_ld = 1, ld%nsup ! nbaddr = nbbeg + kg%nsup * (nsf_ld - 1) ! - ! The current state of count - ! count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup + & - ! (l - 1) * ld%nsup * kg%nsup + & - ! (nsf_ld - 1) * kg%nsup - ld_count = l_count + (nsf_ld - 1) - ld_count = ld_count * (kg%nsup - 1) - ! kg_loop: do nsf_kg = 1, kg%nsup ! if ( backup_eris ) then @@ -1513,14 +1472,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & K_val = b(nbaddr+nsf_kg-1) end if ! - ! The current state of count - ! kg_count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) + & - ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) + & - ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) + & - ! (nsf_kg - 1) * at%n_hnab(k_in_halo) - kg_count = ld_count + (nsf_kg - 1) - kg_count = kg_count * (at%n_hnab(k_in_halo) - 1) - ! !!$ !!$ ****[ i loop ]**** !!$ @@ -1530,42 +1481,21 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ni = bundle%iprim_seq (i_in_prim) np = bundle%iprim_part(i_in_prim) icad = (i_in_prim - 1) * chalo%ni_in_halo !*** - !nbbeg = nb_nd_kbeg ! call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) ! - !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec, 'nsup', ia%nsup - ! if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer ! call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) ! - !xi = ia%xyz_ip(1) - !yi = ia%xyz_ip(2) - !zi = ia%xyz_ip(3) - - !print*, size(chalo%i_h2d), shape(chalo%i_h2d) - ! - ! The current state of count - ! i_count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & - ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & - ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & - ! (nsf_kg - 1) * at%n_hnab(k_in_halo) * nbnab(k_in_part) + & - ! (i - 1) * nbnab(k_in_part) - i_count = kg_count + (i - 1) - i_count = i_count * (nbnab(k_in_part) - 1) - ! !!$ !!$ ****[ j loop ]**** !!$ - j_loop: do j = 1, nbnab(k_in_part)!mat(np,Xrange)%n_nab(ni) - !nbbeg = nb_nd_kbeg + j_loop: do j = 1, nbnab(k_in_part) j_in_halo = jbnab2ch(j) !*** ! - !print*, j, icad, j_in_halo - ! if ( j_in_halo /= 0 ) then ! ncbeg = chalo%i_h2d(icad + j_in_halo) !*** @@ -1577,9 +1507,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_halodat(jb,kg,jseq,chalo%i_hbeg(jpart), & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & 'j',.true.,unit_exx_debug) - ! - !print*, 'j',j, 'global_num',jb%global_num,'spe',jb%spec,'nsup', jb%nsup - ! if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') ! @@ -1588,20 +1515,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') ! - !xj = jb%xyz_cv(1) - !yj = jb%xyz_cv(2) - !zj = jb%xyz_cv(3) - ! - ! The current state of count - ! j_count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup + & - ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup + & - ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup + & - ! (nsf_kg - 1) * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup + & - ! (i - 1) * nbnab(k_in_part) * jb%nsup + & - ! (j - 1) * jb%nsup + & - j_count = i_count + (j - 1) - j_count = j_count * (jb%nsup - 1) - ! ! TODO include bounds in Ome_kj_1d_buffer and store_eris Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer ! @@ -1611,18 +1524,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! jb_loop: do nsf_jb = 1, jb%nsup ! - ! The current state of count - ! jb_count = (k - 1) * nbnab(k_in_part) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & - ! (l - 1) * ld%nsup * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & - ! (nsf_ld - 1) * kg%nsup * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & - ! (nsf_kg - 1) * at%n_hnab(k_in_halo) * nbnab(k_in_part) * jb%nsup * ia%nsup + & - ! (i - 1) * nbnab(k_in_part) * jb%nsup * ia%nsup + & - ! (j - 1) * jb%nsup * ia%nsup + & - ! (nsf_jb - 1) * ia%nsup - jb_count = j_count + (nsf_jb - 1) - jb_count = jb_count * (ia%nsup - 1) - ! - call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, kpart, dv, K_val, & + call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, nsf_kg, dv, K_val, & ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & backup_eris, store_eris_inner) ! From 7ddfccdb45958d55a76a4a37db603141af3aadd9 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Fri, 17 May 2024 13:39:32 +0100 Subject: [PATCH 143/249] Add mac homebrew system.make --- src/system/system.mac.make | 56 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 56 insertions(+) create mode 100644 src/system/system.mac.make diff --git a/src/system/system.mac.make b/src/system/system.mac.make new file mode 100644 index 000000000..99a0e1434 --- /dev/null +++ b/src/system/system.mac.make @@ -0,0 +1,56 @@ +# This is an example system-specific makefile. You will need to adjust +# it for the actual system you are running on. + +# Set compilers +FC=/opt/homebrew/bin/mpifort + +# OpenMP flags +# Set this to "OMPFLAGS= " if compiling without openmp +# Set this to "OMPFLAGS= -fopenmp" if compiling with openmp +OMPFLAGS= -fopenmp +# Set this to "OMP_DUMMY = DUMMY" if compiling without openmp +# Set this to "OMP_DUMMY = " if compiling with openmp +OMP_DUMMY = + +# Set BLAS and LAPACK libraries +# MacOS X +# BLAS= -lvecLibFort +# Intel MKL use the Intel tool +# Generic +BLAS= -llapack -lblas +# Full scalapack library call; remove -lscalapack if using dummy diag module. +# If using OpenMPI, use -lscalapack-openmpi instead. +# If using Cray-libsci, use -llibsci_cray_mpi instead. +SCALAPACK = -lscalapack + +# LibXC: choose between LibXC compatibility below or Conquest XC library + +# Conquest XC library +#XC_LIBRARY = CQ +#XC_LIB = +#XC_COMPFLAGS = + +# LibXC compatibility +# Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) +#XC_LIBRARY = LibXC_v4 +XC_LIBRARY = LibXC_v5 +XC_LIB = -lxcf90 -lxc +XC_COMPFLAGS = -I/opt/homebrew/Cellar/libxc/6.2.2/include + +# Set FFT library +FFT_LIB=-lfftw3 +FFT_OBJ=fft_fftw3.o + +LIBS= $(FFT_LIB) $(XC_LIB) $(SCALAPACK) $(BLAS) + +# Compilation flags +# NB for gcc10 you need to add -fallow-argument-mismatch +COMPFLAGS= -fallow-argument-mismatch -O3 $(OMPFLAGS) $(XC_COMPFLAGS) -I/opt/homebrew/Cellar/openblas/0.3.27/include -I/opt/homebrew/Cellar/lapack/3.12.0/include -I/opt/homebrew/Cellar/fftw/3.3.10_1/include + +# Linking flags +LINKFLAGS= $(OMPFLAGS) -L/opt/homebrew/Cellar/openblas/0.3.27/lib -L/opt/homebrew/Cellar/lapack/3.12.0/lib -L/opt/homebrew/Cellar/fftw/3.3.10_1/lib -L/opt/homebrew/Cellar/libxc/6.2.2/lib -L/opt/homebrew/Cellar/scalapack/2.2.0_1/lib + +# Matrix multiplication kernel type +MULT_KERN = default +# Use dummy DiagModule or not +DIAG_DUMMY = From 391215f47f87410db4d5b0bf34a6bebdef21d45a Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Fri, 17 May 2024 17:29:27 +0100 Subject: [PATCH 144/249] Tidy up cri omp call and add omp parallel to eri kernel --- src/exx_kernel_default.f90 | 44 ++++++++++++++++++++++---------------- 1 file changed, 26 insertions(+), 18 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index c71c4069e..f42aa7430 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -882,8 +882,10 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! !call io_close(unit_eri_debug) !call io_close(unit_exx_debug) - call io_close(unit_memory_write) - call io_close(unit_timers_write) + if (fdf_boolean('IO.WriteOutToFile',.true.)) then + call io_close(unit_memory_write) + call io_close(unit_timers_write) + end if ! ! end if @@ -1086,7 +1088,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & type(neigh_atomic_data) :: kg !k_gamma type(neigh_atomic_data) :: ld !l_delta ! - integer :: maxsuppfuncs, nsf_kg, nsf_ld + integer :: maxsuppfuncs, nsf_kg, nsf_ld, nsf_jb integer :: r, s, t, count ! ! @@ -1246,18 +1248,16 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Begin the parallel region here as earlier allocations make it difficult to do before now. ! However, this should be possible in future work. ! - !$omp parallel default(none) reduction(+: c) & - !$omp shared(kg,jb,tmr_std_exx_poisson,tmr_std_exx_nsup,Phy_k,phi_j,phi_k,ncbeg,ia,kpart, & - !$omp tmr_std_exx_matmult,ewald_pot,phi_i,exx_psolver,exx_pscheme,extent,dv, & - !$omp ewald_rho,inode,pulay_radius,p_omega,p_gauss,w_gauss,reckernel_3d,r_int) & - !$omp private(nsf_kg,nsf_ld,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj, & - !$omp ncaddr,exx_mat_elem,r,s,t) + !$omp parallel default(none) reduction(+: c) & + !$omp shared(kg,jb,Phy_k,ncbeg,ia,phi_i,extent,dv) & + !$omp private(nsf_kg,nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer, & + !$omp Ome_kj,ncaddr) Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer !$omp do schedule(runtime) collapse(2) do nsf_kg = 1, kg%nsup - do nsf_ld = 1, jb%nsup + do nsf_jb = 1, jb%nsup ! - call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf_kg, nsf_ld, nsf_kg, dv, 1.0d0, & + call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf_kg, nsf_jb, nsf_kg, dv, 1.0d0, & ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & .false.) ! @@ -1345,7 +1345,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ewald_charge, ewald_rho, ewald_pot, & pulay_radius, p_omega, p_ngauss, p_gauss, w_gauss, & exx_psolver,exx_pscheme, & - unit_exx_debug, unit_eri_debug + unit_exx_debug, unit_eri_debug, tmr_std_exx_nsup ! use exx_types, only: phi_i_1d_buffer, phi_j, phi_k, phi_l, & Ome_kj_1d_buffer, work_in_3d, work_out_3d, eris @@ -1515,13 +1515,19 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') ! - ! TODO include bounds in Ome_kj_1d_buffer and store_eris - Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer - ! ! Point at the next block of eris to store and update counter store_eris_inner(1:ia%nsup, 1:jb%nsup) => eris(kpart)%store_eris(count+1:count + (jb%nsup * ia%nsup)) count = count + (jb%nsup * ia%nsup) ! + call start_timer(tmr_std_exx_nsup) + ! + !$omp parallel default(none) reduction(+: c,store_eris_inner) & + !$omp shared(jb,ncbeg,ia,phi_l,phi_i,extent,dv,eris,K_val,backup_eris) & + !$omp private(nsf_kg,nsf_ld,nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer, & + !$omp Ome_kj,ncaddr) + ! TODO include bounds in Ome_kj_1d_buffer and store_eris + Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer + !$omp do schedule(runtime) jb_loop: do nsf_jb = 1, jb%nsup ! call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, nsf_kg, dv, K_val, & @@ -1530,13 +1536,15 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end do jb_loop ! + call stop_timer(tmr_std_exx_nsup,.true.) + ! + if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','dealloc') + if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') + ! end if ! end if ! - if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','dealloc') - if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') - ! !!$ !!$ ****[ j end loop ]**** !!$ From 4fd608ebeeffe32c70f72bdfe6c8d2231511c360 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 20 May 2024 17:26:53 +0100 Subject: [PATCH 145/249] WIP add omp threading tojb_loop for ei kernel --- src/exx_kernel_default.f90 | 27 +++++++++++++++------------ 1 file changed, 15 insertions(+), 12 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index f42aa7430..d760ccf92 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -909,7 +909,7 @@ end subroutine get_X_matrix ! TODO: Change name to something more descriptive subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_kg, dv, & multiplier, ncaddr, ncbeg, ia_nsup, ewald_charge, work_out_3d, work_in_3d, & - c, backup_eris, store_eris_inner) + c, backup_eris, store_eris_ptr) use exx_poisson, only: exx_v_on_grid, exx_ewald_charge @@ -930,7 +930,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_ real(double), intent(inout) :: c(:) ! Backup eris parameters. Optional as they are only needed by eri function logical, intent(in) :: backup_eris - real(double), pointer, intent(inout), OPTIONAL :: store_eris_inner(:,:) + real(double), pointer, intent(inout), OPTIONAL :: store_eris_ptr(:,:) integer :: ncaddr, nsf3 real(double) :: exx_mat_elem @@ -957,13 +957,13 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_ ! do nsf3 = 1, ia_nsup ! - ! Can we instead always store directly into store_eris_inner(nsf2, nsf3)? + ! Can we instead always store directly into store_eris_ptr(nsf2, nsf3)? exx_mat_elem = dot((2*extent+1)**3, phi_i(:,:,:,nsf3), 1, Ome_kj, 1) * dv * multiplier ! if ( backup_eris ) then ! ! eris(kpart)%store_eris( count ) = exx_mat_elem - store_eris_inner(nsf3, nsf2) = exx_mat_elem + store_eris_ptr(nsf3, nsf2) = exx_mat_elem ! else ! @@ -1394,7 +1394,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & real(double) :: dr,dv,K_val ! ! We allocate pointers here to point at 1D arrays later and allow contiguous access when passing to BLAS dot later - real(double), pointer :: phi_i(:,:,:,:), Ome_kj(:,:,:), store_eris_inner(:,:) + real(double), pointer :: phi_i(:,:,:,:), Ome_kj(:,:,:), store_eris_ptr(:,:) ! type(prim_atomic_data) :: ia !i_alpha type(neigh_atomic_data) :: jb !j_beta @@ -1515,16 +1515,17 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') ! + call start_timer(tmr_std_exx_nsup) + ! ! Point at the next block of eris to store and update counter - store_eris_inner(1:ia%nsup, 1:jb%nsup) => eris(kpart)%store_eris(count+1:count + (jb%nsup * ia%nsup)) + store_eris_ptr(1:ia%nsup, 1:jb%nsup) => eris(kpart)%store_eris(count+1:count + (jb%nsup * ia%nsup)) count = count + (jb%nsup * ia%nsup) ! - call start_timer(tmr_std_exx_nsup) + !$omp parallel default(none) reduction(+: c) & + !$omp shared(nsf_kg,nsf_ld,jb,ncbeg,ia,phi_k,phi_j,phi_l,phi_i,extent,dv,eris,K_val,backup_eris, & + !$omp phi_i_1d_buffer,kpart,store_eris_ptr) & + !$omp private(nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj,ncaddr) ! - !$omp parallel default(none) reduction(+: c,store_eris_inner) & - !$omp shared(jb,ncbeg,ia,phi_l,phi_i,extent,dv,eris,K_val,backup_eris) & - !$omp private(nsf_kg,nsf_ld,nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer, & - !$omp Ome_kj,ncaddr) ! TODO include bounds in Ome_kj_1d_buffer and store_eris Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer !$omp do schedule(runtime) @@ -1532,9 +1533,11 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, nsf_kg, dv, K_val, & ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & - backup_eris, store_eris_inner) + backup_eris, store_eris_ptr) ! end do jb_loop + !$omp end do + !$omp end parallel ! call stop_timer(tmr_std_exx_nsup,.true.) ! From 19a85397761b4f686f1756a72e133e8a16cf8df8 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 21 May 2024 17:13:51 +0100 Subject: [PATCH 146/249] Remove unused variables and comments --- src/exx_kernel_default.f90 | 376 +++++++------------------------------ 1 file changed, 69 insertions(+), 307 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index d760ccf92..e2e29f55c 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -103,7 +103,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) use GenComms, only: my_barrier, cq_abort, mtime use multiply_module, only: prefetch ! - use matrix_data, only: mat, Hrange, Srange, Xrange, SXrange, rcut + use matrix_data, only: Hrange, Srange, Xrange, SXrange use mult_module, only: S_X_SX, mat_p, mult use mult_module, only: matX, matK, matrix_scale, matrix_trace use mult_module, only: matrix_product_trace, matrix_product_trace_length @@ -130,16 +130,13 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) file_exx_debug, file_eri_debug, & file_eri_filter_debug, sum_eri_gto - use exx_types, only: exx_alloc - - use exx_types, only: grid_spacing, r_int, extent, & + use exx_types, only: exx_alloc, r_int, extent, & ewald_alpha, ewald_rho, ewald_pot, & pulay_radius, p_omega, p_ngauss, p_gauss, w_gauss, & exx_psolver,exx_pscheme, kernel, & exx_total_time, eris, exx_filter, exx_gto ! use exx_poisson, only: exx_scal_rho_3d, exx_ewald_rho, exx_ewald_pot - use exx_types, only: isf_order, ngrid ! use input_module, only: fdf_boolean ! @@ -180,7 +177,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) integer, dimension(MPI_STATUS_SIZE) :: mpi_stat integer :: offset,sends,i,j - logical :: get_exx, exist + logical :: get_exx real(double) :: t0,t1 integer :: maxsuppfuncs, nb_eris @@ -191,7 +188,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! !type(store_eris), dimension(:), allocatable :: eris ! - real(double) :: xyz_ghost(3), r_ghost, t0_test, t1_test + real(double) :: xyz_ghost(3), r_ghost !character(len=20) :: filename3, filename4, filename5, filename6 type(cq_timer) :: backtrace_timer @@ -556,41 +553,27 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) call m_kern_exx_cri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem,ibndimj_rem, & - !atrans, & b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & - mult(S_X_SX)%prim%mx_iprim, & - !lena, & lenb_rem, & mat_p(matX( exxspin ))%length) - !print*, ' mat X ', shape( mat_p(matX( exxspin ))%matrix) - !print*, ' mat K ', shape( mat_p(matK( exxspin ))%matrix) - else if ( scheme == 2 ) then if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & 'EXX: performing on-the-fly ERI calculation on kpart =', kpart - !call cpu_time(t0_test) - call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem,ibndimj_rem, & - !atrans, & + ibpart_rem,ibseq_rem, & b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & - mult(S_X_SX)%prim%mx_iprim, & - !lena, & lenb_rem, & mat_p(matX( exxspin ))%length, backup_eris) - !call cpu_time(t1_test) - !write(*,*) 'time =', t1_test - t0_test - else if (scheme == 3 ) then if ( niter == 1 ) then @@ -600,28 +583,17 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & 'EXX: preparing store ERI calculation on kpart =', kpart ! - !if( myid==0 ) write(io_lun,*) 'EXX: rcut(Xrange) = ', rcut(Xrange) - !if( myid==0 ) write(io_lun,*) 'EXX: rcut(SXrange) = ', rcut(SXrange) - !if( myid==0 ) write(io_lun,*) 'EXX: rcut(Hrange) = ', rcut(Hrange) - !if( myid==0 ) write(io_lun,*) 'EXX: rcut(Srange) = ', rcut(Srange) - !if( myid==0 ) write(io_lun,*) 'EXX: rcut(SXrange) = ', rcut(SXrange) - ! ! First dummy call to get the number of ERIs on each proc ! call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem,ibndimj_rem, & - !atrans, & + ibpart_rem,ibseq_rem, & b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & - mult(S_X_SX)%prim%mx_iprim, & - !lena, & lenb_rem, & mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. ) - !if (iprint_exx > 5 .and. inode == ionode) write(io_lun,*) & - ! 'EXX: nb. or ERIs to allocate =', nb_eris if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & 'EXX: allocate ERIs on kpart =', kpart @@ -651,53 +623,38 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) 'EXX: setup filtering on kpart =', kpart ! call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem,ibndimj_rem, & - !atrans, & + ibpart_rem,ibseq_rem, & b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & - mult(S_X_SX)%prim%mx_iprim, & - !lena, & lenb_rem, & mat_p(matX( exxspin ))%length, nb_eris, get_exx, exx_filter ) end if ! - ! - ! should be a single call not embeded in the kpart loop... sorry for that - ! call fft3_init_wrapper( 2*extent+1 ) - ! if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & 'EXX: compute and store ERIs on kpart =', kpart ! - !call fft3_init_wrapper( 2*extent+1 ) - ! ! Third call to compute and store ERIs ! if ( exx_gto ) then call m_kern_exx_eri_gto( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem,ibndimj_rem, & - !atrans, & + ibpart_rem,ibseq_rem, & b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & - mult(S_X_SX)%prim%mx_iprim, & - !lena, & lenb_rem, & mat_p(matX( exxspin ))%length, backup_eris) else call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem,ibndimj_rem, & - !atrans, & + ibpart_rem,ibseq_rem, & b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & - mult(S_X_SX)%prim%mx_iprim, & - !lena, & lenb_rem, & mat_p(matX( exxspin ))%length, backup_eris) end if @@ -710,14 +667,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) 'EXX: use stored ERIs to get X on kpart =', kpart call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem,ibndimj_rem, & - !atrans, & + ibpart_rem,ibseq_rem, & b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & - mult(S_X_SX)%prim%mx_iprim, & - !lena, & lenb_rem, & mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. ) end if @@ -730,14 +684,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) 'EXX: dummy calculation on kpart =', kpart call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem,ibndimj_rem, & - !atrans, & + ibpart_rem,ibseq_rem, & b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & - mult(S_X_SX)%prim%mx_iprim, & - !lena, & lenb_rem, & mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. ) @@ -745,10 +696,6 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) end do ! End of the kpart=1,ahalo%np_in_halo loop ! ! - ! #ifdef OMP_M - ! !$omp end do - ! !$omp end parallel - ! #end if ! call start_timer(tmr_std_exx_dealloc) if(allocated(b_rem)) deallocate(b_rem) @@ -786,16 +733,6 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! call stop_timer(tmr_std_exx_kernel,.true.) ! - !exx = matrix_product_trace(matX(1),matK(1)) - !if (inode == ionode) then - ! print*, 'exx energy', -exx*1.d0/2.d0*0.25 - !end if - ! - !if ( exx_debug ) then - !call exx_write_tail(unit1,inode) - !end if - ! - ! if ( scheme > 0 ) then call exx_mem_alloc(extent,0,0,'work_3d' ,'dealloc') end if @@ -875,13 +812,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) write(unit=unit_timers_write,fmt='("Timing: Proc ",i6,": Time spent in ", a50, " = ", & &f12.5," s")') inode, 'timer calls', tmr_std_exx%t_tot-exx_total_time write(unit_timers_write,*) - !call io_close(unit_matrix_write) - - !call io_close(unit_output_write) - !call io_close(unit_screen_write) ! - !call io_close(unit_eri_debug) - !call io_close(unit_exx_debug) if (fdf_boolean('IO.WriteOutToFile',.true.)) then call io_close(unit_memory_write) call io_close(unit_timers_write) @@ -890,8 +821,6 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! end if - !close(200) - if ( exx_debug ) then call io_close(unit_eri_debug) call io_close(unit_exx_debug) @@ -907,6 +836,26 @@ end subroutine get_X_matrix ! ! To ensure thread safety, variables which are altered must be passed in as parameters rather than imported. ! TODO: Change name to something more descriptive + !!****f* exx_kernel_default/m_kern_exx_cri * + !! + !! NAME + !! cri_eri_inner_calculation + !! + !! PURPOSE + !! Deduplicate the inner calculations of m_kern_exx_cri and m_kern_exx_eri + !! + !! INPUTS + !! + !! AUTHOR + !! Connor Aird + !! + !! CREATION DATE + !! 2024/05/21 + !! + !! MODIFICATION HISTORY + !! + !! SOURCE + !! subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_kg, dv, & multiplier, ncaddr, ncbeg, ia_nsup, ewald_charge, work_out_3d, work_in_3d, & c, backup_eris, store_eris_ptr) @@ -997,7 +946,7 @@ end subroutine cri_eri_inner_calculation !! subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ibpart, ibseq, bndim2, b, c, ahalo, chalo, at, mx_absb, mx_part, & - mx_iprim, lenb, lenc ) + lenb, lenc ) use numbers, only: zero, one use matrix_module, only: matrix_halo, matrix_trans @@ -1014,17 +963,10 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! use exx_evalpao, only: exx_phi_on_grid ! - use exx_types, only: prim_atomic_data, neigh_atomic_data, & - tmr_std_exx_accumul, tmr_std_exx_matmult, tmr_std_exx_poisson, & - grid_spacing, r_int, extent, ewald_charge, ewald_rho, ewald_pot,& - pulay_radius, p_omega, p_ngauss, p_gauss, w_gauss, & - exx_psolver, exx_pscheme, & - unit_exx_debug, tmr_std_exx_nsup - ! - use exx_types, only: phi_i_1d_buffer, phi_j, phi_k, phi_l, & - Phy_k, Ome_kj_1d_buffer, & - work_in_3d, work_out_3d - use exx_types, only: exx_alloc + use exx_types, only: prim_atomic_data, neigh_atomic_data,tmr_std_exx_accumul, & + grid_spacing, r_int, extent, ewald_charge,p_ngauss,unit_exx_debug, & + tmr_std_exx_nsup,phi_i_1d_buffer, phi_j, phi_k, phi_l,Phy_k, & + Ome_kj_1d_buffer,work_in_3d,work_out_3d,exx_alloc ! use exx_memory, only: exx_mem_alloc use exx_poisson, only: exx_v_on_grid, exx_ewald_charge @@ -1036,7 +978,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Passed variables type(matrix_halo), intent(in) :: ahalo, chalo type(matrix_trans), intent(in) :: at - integer, intent(in) :: mx_absb, mx_part, mx_iprim, lenb, lenc + integer, intent(in) :: mx_absb, mx_part, lenb, lenc integer, intent(in) :: kpart, k_off real(double), intent(in) :: b(lenb) real(double), intent(inout) :: c(lenc) @@ -1048,21 +990,6 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer(integ), intent(in) :: ibpart(mx_part*mx_absb) integer(integ), intent(in) :: ibseq(mx_part*mx_absb) integer(integ), intent(in) :: bndim2(mx_part*mx_absb) - -!!$ type(matrix_halo) :: ahalo, chalo -!!$ type(matrix_trans) :: at -!!$ integer :: mx_absb, mx_part, mx_iprim, lenb, lenc -!!$ integer :: kpart, k_off -!!$ real(double) :: b(lenb) -!!$ real(double) :: c(lenc) -!!$ ! -!!$ ! Remote indices -!!$ integer(integ) :: ib_nd_acc(mx_part) -!!$ integer(integ) :: ibaddr(mx_part) -!!$ integer(integ) :: nbnab(mx_part) -!!$ integer(integ) :: ibpart(mx_part*mx_absb) -!!$ integer(integ) :: ibseq(mx_part*mx_absb) -!!$ integer(integ) :: bndim2(mx_part*mx_absb) ! ! Local variables integer :: jbnab2ch(mx_absb) ! Automatic array @@ -1071,13 +998,11 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: nb_nd_kbeg integer :: nd1, nd3 integer :: nbaddr, ncaddr - integer :: lbnab2ch(mx_absb) ! Automatic array integer :: l, lseq, lpart integer :: np, ni ! real(double), dimension(3) :: xyz_zero = zero real(double) :: dr,dv,K_val - real(double) :: exx_mat_elem ! ! ! We allocate pointers here to point at 1D arrays later and allow contiguous access when passing to BLAS dot later @@ -1088,17 +1013,12 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & type(neigh_atomic_data) :: kg !k_gamma type(neigh_atomic_data) :: ld !l_delta ! - integer :: maxsuppfuncs, nsf_kg, nsf_ld, nsf_jb - integer :: r, s, t, count + integer :: maxsuppfuncs, nsf_kg, nsf_ld, nsf_jb, count ! ! dr = grid_spacing dv = dr**3 - !ewald_alpha = 0.5 maxsuppfuncs = maxval(nsf_species) - !range_ij = 0.5d0 - !range_kl = 0.5d0 - !unit_exx_debug1 = 333 ! count = 1 ! @@ -1115,28 +1035,20 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_halodat(kg,kg,k_in_part,ahalo%i_hbeg(ahalo%lab_hcover(kpart)), & ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug) ! - !print*, 'k',k, 'global_num',kg%global_num,'spe',kg%spec, kg%xyz - ! if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','alloc') call exx_phi_on_grid(inode,kg%global_num,kg%spec,extent, & xyz_zero,kg%nsup,phi_k,r_int,xyz_zero) ! jbnab2ch = 0 - !print*, 'nbnab: ',nbnab(k_in_part),k_in_part do j = 1, nbnab(k_in_part) jpart = ibpart(nbkbeg+j-1) + k_off jseq = ibseq (nbkbeg+j-1) jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - !print*, 'jbnab2ch',j, jbnab2ch(j) end do ! nbbeg = nb_nd_kbeg ! - !print*, 'size jbnab2ch', size(jbnab2ch) - !print*, 'jbnab2ch', jbnab2ch - !print* - ! if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'Phy_k','alloc') ! Phy_k = zero @@ -1152,14 +1064,9 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(lpart)), & 'l',.true.,unit_exx_debug) ! - !write(*,*) 'l',l, 'global_num',ld%global_num,'spe',ld%spec - ! !!$ !!$ ****[ screening ]**** !!$ - !xyz_kl = kg%xyz - ld%xyz - !screen_kl = sqrt(dot_product(xyz_kl,xyz_kl)) - !if ( screen_kl < range_kl ) then ! if ( exx_alloc ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','alloc') ! @@ -1181,11 +1088,10 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do end do ! - nbbeg = nbbeg + ld%nsup*kg%nsup !nd3 * nd2 + nbbeg = nbbeg + ld%nsup*kg%nsup ! if ( exx_alloc ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','dealloc') - !end if !( screen kl ) end do ! End of l = 1, nbnab(k_in_part) !!$ !!$ ****[ i loop ]**** @@ -1196,32 +1102,23 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ni = bundle%iprim_seq (i_in_prim) np = bundle%iprim_part(i_in_prim) icad = (i_in_prim - 1) * chalo%ni_in_halo !*** - !nbbeg = nb_nd_kbeg - ! - !print*, 'i_in_prim', i_in_prim, 'nd1', nd1, 'ni', ni, 'np', np ! call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) if (ia%nsup/=ahalo%ndimi(i_in_prim)) call cq_abort('Error1: ',ia%nsup,ahalo%ndimi(i_in_prim)) ! - !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec - ! if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer ! call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) ! - !print*, size(chalo%i_h2d), shape(chalo%i_h2d) - ! !!$ !!$ ****[ j loop ]**** !!$ - do j = 1, nbnab(k_in_part)!mat(np,Xrange)%n_nab(ni) + do j = 1, nbnab(k_in_part) nbbeg = nb_nd_kbeg j_in_halo = jbnab2ch(j) !*** ! - !print*, j, icad, j_in_halo - ! if ( j_in_halo /= 0 ) then ! ncbeg = chalo%i_h2d(icad + j_in_halo) !*** @@ -1320,8 +1217,8 @@ end subroutine m_kern_exx_cri !! SOURCE !! subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, b, c, ahalo, chalo, & - at, mx_absb, mx_part, mx_iprim, lenb, lenc, backup_eris ) + ibpart, ibseq, b, c, ahalo, chalo, & + at, mx_absb, mx_part, lenb, lenc, backup_eris ) use numbers, only: zero, one, pi use matrix_module, only: matrix_halo, matrix_trans @@ -1333,23 +1230,14 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & use mult_module, only: return_matrix_value, S_X_SX use cover_module, only: BCS_parts ! - use gto_format_new, only: gto - ! use exx_evalpao, only: exx_phi_on_grid ! use exx_evalgto, only: exx_gto_on_grid_prim ! - use exx_types, only: prim_atomic_data, neigh_atomic_data, & - tmr_std_exx_accumul, tmr_std_exx_poisson, & - tmr_std_exx_poisson, grid_spacing, r_int, extent,& - ewald_charge, ewald_rho, ewald_pot, & - pulay_radius, p_omega, p_ngauss, p_gauss, w_gauss, & - exx_psolver,exx_pscheme, & - unit_exx_debug, unit_eri_debug, tmr_std_exx_nsup - ! - use exx_types, only: phi_i_1d_buffer, phi_j, phi_k, phi_l, & - Ome_kj_1d_buffer, work_in_3d, work_out_3d, eris - use exx_types, only: exx_alloc + use exx_types, only: prim_atomic_data,neigh_atomic_data,grid_spacing,r_int, & + extent,ewald_charge,p_ngauss,unit_exx_debug,tmr_std_exx_nsup,eris, & + phi_i_1d_buffer,phi_j,phi_k,phi_l,exx_alloc, & + Ome_kj_1d_buffer,work_in_3d,work_out_3d ! use exx_memory, only: exx_mem_alloc ! @@ -1364,7 +1252,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Passed variables type(matrix_halo), intent(in) :: ahalo, chalo type(matrix_trans), intent(in) :: at - integer, intent(in) :: mx_absb, mx_part, mx_iprim, lenb, lenc + integer, intent(in) :: mx_absb, mx_part, lenb, lenc integer, intent(in) :: kpart, k_off real(double), intent(in) :: b(lenb) real(double), intent(inout) :: c(lenc) @@ -1376,7 +1264,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer(integ), intent(in) :: nbnab(mx_part) integer(integ), intent(in) :: ibpart(mx_part*mx_absb) integer(integ), intent(in) :: ibseq(mx_part*mx_absb) - integer(integ), intent(in) :: bndim2(mx_part*mx_absb) ! ! Local variables integer :: jbnab2ch(mx_absb) ! Automatic array @@ -1385,7 +1272,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: nb_nd_kbeg integer :: nd1, nd3 integer :: nbaddr, ncaddr - integer :: lbnab2ch(mx_absb) ! Automatic array integer :: l, lseq, lpart integer :: np, ni ! @@ -1427,17 +1313,11 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call exx_phi_on_grid(inode,kg%global_num,kg%spec,extent, & kg%xyz,kg%nsup,phi_k,r_int,xyz_zero) ! - !xk = kg%xyz_cv(1) - !yk = kg%xyz_cv(2) - !zk = kg%xyz_cv(3) - ! jbnab2ch = 0 - !print*, 'nbnab: ',nbnab(k_in_part),k_in_part do j = 1, nbnab(k_in_part) jpart = ibpart(nbkbeg+j-1) + k_off jseq = ibseq (nbkbeg+j-1) jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - !print*, 'jbnab2ch',j, jbnab2ch(j) end do ! nbbeg = nb_nd_kbeg @@ -1453,8 +1333,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(lpart)), & 'l',.true.,unit_exx_debug) ! - !write(*,*) 'l',l, 'global_num',ld%global_num,'spe',ld%spec, 'nsup', ld%nsup - ! if ( exx_alloc ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','alloc') ! call exx_phi_on_grid(inode,ld%global_num,ld%spec,extent, & @@ -1480,7 +1358,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & nd1 = ahalo%ndimi (i_in_prim) ni = bundle%iprim_seq (i_in_prim) np = bundle%iprim_part(i_in_prim) - icad = (i_in_prim - 1) * chalo%ni_in_halo !*** + icad = (i_in_prim - 1) * chalo%ni_in_halo ! call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) ! @@ -1494,11 +1372,11 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ ****[ j loop ]**** !!$ j_loop: do j = 1, nbnab(k_in_part) - j_in_halo = jbnab2ch(j) !*** + j_in_halo = jbnab2ch(j) ! if ( j_in_halo /= 0 ) then ! - ncbeg = chalo%i_h2d(icad + j_in_halo) !*** + ncbeg = chalo%i_h2d(icad + j_in_halo) ! if ( ncbeg /= 0 ) then jpart = ibpart(nbkbeg+j-1) + k_off @@ -1584,14 +1462,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end do k_loop ! -10 format(I8,X,2F16.10,X,A,2I4,A,2I4,A,4X,A,2I4,A,2I4,A,A,2A4,A,2A4,A,X,8F12.6) - - !write(*,*) 'PRINT' - !do i = 1, count - ! write(*,'(4X,I12,6F16.10)') i, pao_eris(i), pao_eris2(i), gto_eris(i), pao_eris(i) - gto_eris(i) - !end do - !write(*,'(4X,"sum",2F24.10)') sum( pao_eris ), sum(pao_eris2), sum( gto_eris ) - return end subroutine m_kern_exx_eri ! @@ -1618,8 +1488,8 @@ end subroutine m_kern_exx_eri !! SOURCE !! subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, b, c, ahalo, chalo, & - at, mx_absb, mx_part, mx_iprim, lenb, lenc, backup_eris ) + ibpart, ibseq, b, c, ahalo, chalo, & + at, mx_absb, mx_part, lenb, lenc, backup_eris ) use numbers, only: zero, one, pi use matrix_module, only: matrix_halo, matrix_trans @@ -1631,25 +1501,12 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & use mult_module, only: return_matrix_value, S_X_SX use cover_module, only: BCS_parts ! - use gto_format_new, only: gto - ! - use species_module, only: nsf_species - ! use exx_evalpao, only: exx_phi_on_grid ! use exx_evalgto, only: exx_gto_on_grid_prim ! - use exx_types, only: prim_atomic_data, neigh_atomic_data, & - tmr_std_exx_accumul, tmr_std_exx_poisson, & - tmr_std_exx_poisson, grid_spacing, r_int, extent,& - ewald_charge, ewald_rho, ewald_pot, eris, & - pulay_radius, p_omega, p_ngauss, p_gauss, w_gauss, & - exx_psolver,exx_pscheme, & - unit_exx_debug, unit_eri_debug, sum_eri_gto - ! - use exx_types, only: phi_i, phi_j, phi_k, phi_l, eris, & - work_in_3d, work_out_3d, exx_gto, exx_gto_poisson - use exx_types, only: exx_alloc + use exx_types, only: prim_atomic_data, neigh_atomic_data,eris, & + p_ngauss,unit_exx_debug, unit_eri_debug, sum_eri_gto ! use exx_memory, only: exx_mem_alloc ! @@ -1664,7 +1521,7 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Passed variables type(matrix_halo), intent(in) :: ahalo, chalo type(matrix_trans), intent(in) :: at - integer, intent(in) :: mx_absb, mx_part, mx_iprim, lenb, lenc + integer, intent(in) :: mx_absb, mx_part, lenb, lenc integer, intent(in) :: kpart, k_off real(double), intent(in) :: b(lenb) real(double), intent(inout) :: c(lenc) @@ -1676,7 +1533,6 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer(integ), intent(in) :: nbnab(mx_part) integer(integ), intent(in) :: ibpart(mx_part*mx_absb) integer(integ), intent(in) :: ibseq(mx_part*mx_absb) - integer(integ), intent(in) :: bndim2(mx_part*mx_absb) ! ! Local variables integer :: jbnab2ch(mx_absb) ! Automatic array @@ -1685,11 +1541,9 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: nb_nd_kbeg integer :: nd1, nd3 integer :: nbaddr, ncaddr - integer :: lbnab2ch(mx_absb) ! Automatic array integer :: l, lseq, lpart integer :: np, ni ! - real(double), dimension(3) :: xyz_zero = zero ! type(prim_atomic_data) :: ia ! i_alpha type(neigh_atomic_data) :: jb ! j_beta @@ -1699,27 +1553,13 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb ! ! GTO - integer :: i_nx, j_nx, k_nx, l_nx - integer :: i_ny, j_ny, k_ny, l_ny - integer :: i_nz, j_nz, k_nz, l_nz - integer :: i_n, j_n, k_n, l_n - character(len=8) :: i_nt, j_nt, k_nt, l_nt - integer :: ia_gto, jb_gto, kg_gto, ld_gto - real(double) :: ai, aj, ak, al, di, dj, dk, dl - real(double) :: i_norm, j_norm, k_norm, l_norm real(double) :: xi, xj, xk, xl real(double) :: yi, yj, yk, yl real(double) :: zi, zj, zk, zl - real(double) :: ci, cj, ck, cl - real(double) :: K_val - ! + real(double) :: K_val,eri_gto integer :: count - real(double) :: eri_gto, eri_pao, test - real(double) :: xyz_i_dummy(3), xyz_j_dummy(3), xyz_k_dummy(3), xyz_l_dummy(3) - - !TYPE(libint_t), DIMENSION(1) :: erieval ! count = 1 ! @@ -1736,39 +1576,29 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_halodat(kg,kg,k_in_part,ahalo%i_hbeg(ahalo%lab_hcover(kpart)), & ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug) ! - !print*, 'k',k, 'global_num',kg%global_num,'spe',kg%spec,'nsup', kg%nsup - ! xk = kg%xyz_cv(1) yk = kg%xyz_cv(2) zk = kg%xyz_cv(3) ! jbnab2ch = 0 - !print*, 'nbnab: ',nbnab(k_in_part),k_in_part do j = 1, nbnab(k_in_part) jpart = ibpart(nbkbeg+j-1) + k_off jseq = ibseq (nbkbeg+j-1) jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - !print*, 'jbnab2ch',j, jbnab2ch(j) end do ! nbbeg = nb_nd_kbeg ! - !print*, 'size jbnab2ch', size(jbnab2ch) - !print*, 'jbnab2ch', jbnab2ch - !print* !!$ !!$ ****[ l do loop ]**** !!$ l_loop: do l = 1, nbnab(k_in_part) - !l_in_halo = lbnab2ch(l) lpart = ibpart(nbkbeg+l-1) + k_off lseq = ibseq (nbkbeg+l-1) call get_halodat(ld,kg,lseq,chalo%i_hbeg(lpart), & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(lpart)), & 'l',.true.,unit_exx_debug) ! - !write(*,*) 'l',l, 'global_num',ld%global_num,'spe',ld%spec, 'nsup', ld%nsup - ! xl = ld%xyz_cv(1) yl = ld%xyz_cv(2) zl = ld%xyz_cv(3) @@ -1779,11 +1609,7 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! kg_loop: do nsf_kg = 1, kg%nsup ! - !if ( backup_eris ) then - ! K_val = real(1,double) - !else K_val = b(nbaddr+nsf_kg-1) - !end if !!$ !!$ ****[ i loop ]**** !!$ @@ -1792,13 +1618,10 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & nd1 = ahalo%ndimi (i_in_prim) ni = bundle%iprim_seq (i_in_prim) np = bundle%iprim_part(i_in_prim) - icad = (i_in_prim - 1) * chalo%ni_in_halo !*** - !nbbeg = nb_nd_kbeg + icad = (i_in_prim - 1) * chalo%ni_in_halo ! call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) ! - !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec, 'nsup', ia%nsup - ! xi = ia%xyz_ip(1) yi = ia%xyz_ip(2) zi = ia%xyz_ip(3) @@ -1807,13 +1630,11 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ ****[ j loop ]**** !!$ j_loop: do j = 1, nbnab(k_in_part) - j_in_halo = jbnab2ch(j) !*** + j_in_halo = jbnab2ch(j) ! - !print*, j, icad, j_in_halo - ! if ( j_in_halo /= 0 ) then ! - ncbeg = chalo%i_h2d(icad + j_in_halo) !*** + ncbeg = chalo%i_h2d(icad + j_in_halo) ! if ( ncbeg /= 0 ) then jpart = ibpart(nbkbeg+j-1) + k_off @@ -1823,8 +1644,6 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & 'j',.true.,unit_exx_debug) ! - !print*, 'j',j, 'global_num',jb%global_num,'spe',jb%spec,'nsup', jb%nsup - ! xj = jb%xyz_cv(1) yj = jb%xyz_cv(2) zj = jb%xyz_cv(3) @@ -1842,32 +1661,12 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & if ( abs(ia%xyz_ip(3)-kg%xyz_cv(3)) < ( ia%radi + kg%radi) & .and. abs(jb%xyz_cv(3)-ld%xyz_cv(3)) < ( jb%radi + ld%radi) ) then ! - !.and. abs(ia%xyz_ip(3)-ld%xyz_cv(3)) < ( ia%radi + ld%radi) & - !.and. abs(jb%xyz_cv(3)-kg%xyz_cv(3)) < ( jb%radi + kg%radi)) then - !print*, ia%radi + kg%radi, jb%radi + ld%radi - ! call compute_eri_hoh( nsf_ia, nsf_jb, nsf_kg, nsf_ld, & ia%spec, jb%spec, kg%spec, ld%spec, & ia%xyz_ip, jb%xyz_cv, kg%xyz_cv, ld%xyz_cv,& i_nt, j_nt, k_nt, l_nt,& eri_gto ) ! - ! xyz_i_dummy = 0.0d0 - ! xyz_i_dummy(3) = 10.0d0 - ! xyz_j_dummy = 0.0d0 - ! xyz_j_dummy(3) = 2.0d0 - ! xyz_k_dummy = 0.0d0 - ! xyz_k_dummy(3) = 5.0d0 - ! xyz_l_dummy = 0.0d0 - ! xyz_l_dummy(3) = 1.0d0 - ! - !call compute_eri_hoh( nsf_ia, nsf_jb, nsf_kg, nsf_ld, & - ! ia%spec, jb%spec, kg%spec, ld%spec, & - ! xyz_i_dummy, xyz_j_dummy, xyz_k_dummy, xyz_l_dummy,& - ! i_nt, j_nt, k_nt, l_nt,& - ! eri_gto ) - !print*, eri_gto - ! else ! eri_gto = 0.0d0 @@ -1877,18 +1676,8 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if (exx_debug) then - !if ( eri_gto > 1.0d-8 ) then - sum_eri_gto = sum_eri_gto + eri_gto - !call compute_eri_hoh( nsf_ia, nsf_jb, nsf_kg, nsf_ld, & - ! ia%spec, jb%spec, kg%spec, ld%spec, & - ! ia%xyz_ip, jb%xyz_cv, kg%xyz_cv, ld%xyz_cv,& - ! i_nt, j_nt, k_nt, l_nt,& - ! eri_gto ) - - - write(unit_eri_debug,10) count, eri_gto, & '[',ia%ip, kg%global_num,'|',ld%global_num, jb%global_num,']', & '(',nsf_ia,nsf_kg, '|',nsf_ld,nsf_jb, ')' , & @@ -1897,11 +1686,7 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ia%xyz_ip(3), kg%xyz_cv(3), ld%xyz_cv(3), jb%xyz_cv(3), & ia%xyz_ip(1), kg%xyz_cv(1), ld%xyz_cv(1), jb%xyz_cv(1),& ia%xyz_ip(2), kg%xyz_cv(2), ld%xyz_cv(2), jb%xyz_cv(2),& - !abs(ia%xyz_ip(3)-jb%xyz_cv(3)), abs(kg%xyz_cv(3)-ld%xyz_cv(3)), & - !abs(ia%xyz_ip(3)-kg%xyz_cv(3)), abs(ia%xyz_ip(3)-ld%xyz_cv(3)), & sum_eri_gto - !zi, zk, zl, zj, ai, ak, al, aj - !end if ! end if ! @@ -1988,8 +1773,8 @@ end subroutine m_kern_exx_eri_gto !! SOURCE !! subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, bndim2, b, c, ahalo, chalo, & - at, mx_absb, mx_part, mx_iprim, lenb, lenc, & + ibpart, ibseq, b, c, ahalo, chalo, & + at, mx_absb, mx_part, lenb, lenc, & count_eris, compute_exx, filter_eris) use global_module, only: iprint_exx @@ -2002,7 +1787,7 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & use basic_types, only: primary_set use primary_module, only: bundle use matrix_data, only: Hrange, SXrange, Xrange, Srange - use mult_module, only: matK, return_matrix_value, S_X_SX + use mult_module, only: return_matrix_value, S_X_SX use cover_module, only: BCS_parts ! use species_module, only: nsf_species @@ -2011,13 +1796,11 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! use exx_evalpao, only: exx_phi_on_grid use exx_types, only: reckernel_3d_filter - use exx_types, only: prim_atomic_data, neigh_atomic_data, & - grid_spacing, r_int, unit_eri_debug, unit_exx_debug, & - pulay_radius, p_omega, p_ngauss, p_gauss, w_gauss, & - exx_psolver, exx_pscheme - ! - use exx_types, only: eris, exx_filter_thr, exx_filter_extent - use exx_types, only: unit_eri_filter_debug + use exx_types, only: prim_atomic_data,neigh_atomic_data, & + grid_spacing,r_int,unit_exx_debug,pulay_radius,eris, & + p_omega,p_ngauss,p_gauss,w_gauss,exx_psolver, & + exx_pscheme,exx_filter_thr,exx_filter_extent, & + unit_eri_filter_debug use exx_module, only: get_halodat, get_iprimdat ! @@ -2028,7 +1811,7 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! Passed variables type(matrix_halo), intent(in) :: ahalo, chalo type(matrix_trans), intent(in) :: at - integer, intent(in) :: mx_absb, mx_part, mx_iprim, lenb, lenc + integer, intent(in) :: mx_absb, mx_part, lenb, lenc integer, intent(in) :: kpart, k_off real(double), intent(in) :: b(lenb) real(double), intent(inout) :: c(lenc) @@ -2042,7 +1825,6 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer(integ), intent(in) :: nbnab(mx_part) integer(integ), intent(in) :: ibpart(mx_part*mx_absb) integer(integ), intent(in) :: ibseq(mx_part*mx_absb) - integer(integ), intent(in) :: bndim2(mx_part*mx_absb) ! ! Local variables integer :: jbnab2ch(mx_absb) ! Automatic array @@ -2051,7 +1833,6 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: nb_nd_kbeg integer :: nd1, nd3 integer :: nbaddr, ncaddr - integer :: lbnab2ch(mx_absb) ! Automatic array integer :: l, lseq, lpart integer :: np, ni ! @@ -2071,7 +1852,6 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! real(double), dimension(:,:,:,:), allocatable :: phi_i_filter, phi_j_filter real(double), dimension(:,:,:,:), allocatable :: phi_k_filter, phi_l_filter - real(double), dimension(:,:,:,:,:), allocatable :: rho_ki_filter, vhf_lj_filter real(double), dimension(:,:,:), allocatable :: work_in, work_out ! dr = grid_spacing @@ -2124,21 +1904,16 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_halodat(kg,kg,k_in_part,ahalo%i_hbeg(ahalo%lab_hcover(kpart)), & ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug) ! - !print*, 'k',k, 'global_num',kg%global_num,'spe',kg%spec - ! if ( filter_eris ) then call exx_phi_on_grid(inode,kg%global_num,kg%spec,exx_filter_extent, & xyz_zero,maxsuppfuncs,phi_k_filter,r_int,xyz_zero) - !print*, maxval(abs(phi_k_filter)) end if jbnab2ch = 0 - !print*, 'nbnab: ',nbnab(k_in_part),k_in_part do j = 1, nbnab(k_in_part) jpart = ibpart(nbkbeg+j-1) + k_off jseq = ibseq (nbkbeg+j-1) jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - !print*, 'jbnab2ch',j, jbnab2ch(j) end do ! nbbeg = nb_nd_kbeg @@ -2147,15 +1922,12 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ ****[ l do loop ]**** !!$ l_loop: do l = 1, nbnab(k_in_part) - !l_in_halo = lbnab2ch(l) lpart = ibpart(nbkbeg+l-1) + k_off lseq = ibseq (nbkbeg+l-1) call get_halodat(ld,kg,lseq,chalo%i_hbeg(lpart), & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(lpart)), & 'l',.true.,unit_exx_debug) ! - !write(*,*) 'l',l, 'global_num',ld%global_num,'spe',ld%spec - ! if ( filter_eris ) then ! call exx_phi_on_grid(inode,ld%global_num,ld%spec,exx_filter_extent, & @@ -2163,7 +1935,6 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end if ! - ! count_ld = 0 ld_loop: do nsf_ld = 1, ld%nsup ! nbaddr = nbbeg + kg%nsup * (nsf_ld - 1) @@ -2181,12 +1952,9 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ni = bundle%iprim_seq (i_in_prim) np = bundle%iprim_part(i_in_prim) icad = (i_in_prim - 1) * chalo%ni_in_halo !*** - !nbbeg = nb_nd_kbeg ! call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) ! - !print*, 'i',i, 'global_num',ia%ip,'spe',ia%spec - ! if ( filter_eris ) then call exx_phi_on_grid(inode,ia%ip,ia%spec,exx_filter_extent, & ia%xyz,maxsuppfuncs,phi_i_filter,r_int,xyz_zero) @@ -2196,11 +1964,8 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ ****[ j loop ]**** !!$ j_loop: do j = 1, nbnab(k_in_part)!mat(np,Xrange)%n_nab(ni) - !nbbeg = nb_nd_kbeg j_in_halo = jbnab2ch(j) !*** ! - !print*, j, icad, j_in_halo - ! if ( j_in_halo /= 0 ) then ! ncbeg = chalo%i_h2d(icad + j_in_halo) !*** @@ -2238,7 +2003,6 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + & eris(kpart)%store_eris(count_eris + 1) * K_val - !write(200,*) count_eris, eris(kpart)%store_eris(count_eris + 1), K_val ! else ! @@ -2277,8 +2041,6 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end if ! - !c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + 0.0d0 - ! end if ! count_eris = count_eris + 1 @@ -2371,7 +2133,7 @@ subroutine plot1d_obj(obj_on_grid,extent,r_int,unit,filename) ! << Local variables >> real(double) :: h - integer :: i, j, k, ngrid + integer :: i, ngrid ngrid = 2*extent+1 From 3fb21356d876e923350abb99e7452117a2146fd2 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 22 Apr 2024 15:45:30 +0100 Subject: [PATCH 147/249] Add notes about kernel differences --- src/exx_kernel_default.f90 | 26 ++++++++++++++------------ 1 file changed, 14 insertions(+), 12 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index e2e29f55c..7e782b7c8 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1322,6 +1322,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! nbbeg = nb_nd_kbeg ! + ! ! <-- Missing alloc of Phy_k !!$ !!$ ****[ l do loop ]**** !!$ @@ -1344,12 +1345,11 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! kg_loop: do nsf_kg = 1, kg%nsup ! - if ( backup_eris ) then - K_val = real(1,double) - else - K_val = b(nbaddr+nsf_kg-1) - end if - ! + if ( backup_eris ) then ! <-- Missing setting value Phy_k + K_val = real(1,double) ! <-- Extra if block not in ..._cri + else ! <-- + K_val = b(nbaddr+nsf_kg-1) ! <-- + end if ! <-- !!$ !!$ ****[ i loop ]**** !!$ @@ -1386,6 +1386,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & 'j',.true.,unit_exx_debug) ! + ! ! <-- Missing throwing Error2 if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') ! call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & @@ -1512,9 +1513,9 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! use exx_module, only: get_halodat, get_iprimdat ! - use exx_poisson,only: exx_ewald_charge + use exx_poisson,only: exx_ewald_charge ! <-- Missing exx_v_on_grid ! - use exx_erigto, only: eri_gto_hoh, compute_eri_hoh + use exx_erigto, only: eri_gto_hoh, compute_eri_hoh ! <-- compute_eri_hoh is not in m_kern_exx_eri ! implicit none @@ -1549,9 +1550,9 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & type(neigh_atomic_data) :: jb ! j_beta type(neigh_atomic_data) :: kg ! k_gamma type(neigh_atomic_data) :: ld ! l_delta - ! + ! ! <-- Missing maxsuppfuncs integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb - ! + integer :: count ! <-- Missing r, s and t ! GTO character(len=8) :: i_nt, j_nt, k_nt, l_nt real(double) :: xi, xj, xk, xl @@ -1652,6 +1653,7 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) ! + ! ! <-- Missing calls to exx_ewald_charge and exx_v_on_grid ia_loop: do nsf_ia = 1, ia%nsup ! eri_gto = zero @@ -1692,10 +1694,10 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( backup_eris ) then ! - eris(kpart)%store_eris( count ) = eri_gto + eris(kpart)%store_eris( count ) = eri_gto ! <-- eri_gto instead of exx_mat_elem ! else - c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + eri_gto + c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + eri_gto ! <-- eri_gto instead of exx_mat_elem ! end if ! From c598dfc27465af5c5e493fb1b6ff523b9145c9d4 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 22 Apr 2024 15:51:26 +0100 Subject: [PATCH 148/249] Remove unused imports from m_kern_exx_eri --- src/exx_kernel_default.f90 | 28 ++++++++++++++++------------ 1 file changed, 16 insertions(+), 12 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 7e782b7c8..eac279fac 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1220,14 +1220,10 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ibpart, ibseq, b, c, ahalo, chalo, & at, mx_absb, mx_part, lenb, lenc, backup_eris ) - use numbers, only: zero, one, pi + use numbers, only: zero use matrix_module, only: matrix_halo, matrix_trans - use global_module, only: area_exx ! - use basic_types, only: primary_set use primary_module, only: bundle - use matrix_data, only: Hrange, SXrange, Xrange, Srange - use mult_module, only: return_matrix_value, S_X_SX use cover_module, only: BCS_parts ! use exx_evalpao, only: exx_phi_on_grid @@ -1245,8 +1241,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! use exx_poisson,only: exx_v_on_grid, exx_ewald_charge ! - use exx_erigto, only: eri_gto_hoh - ! implicit none ! ! Passed variables @@ -1287,10 +1281,23 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & type(neigh_atomic_data) :: kg !k_gamma type(neigh_atomic_data) :: ld !l_delta ! - integer :: nsf_kg, nsf_ld, nsf_jb, count + integer :: maxsuppfuncs + integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb, count + ! + ! GTO + integer :: i_nx, j_nx, k_nx, l_nx + integer :: i_ny, j_ny, k_ny, l_ny + integer :: i_nz, j_nz, k_nz, l_nz + character(len=8) :: i_nt, j_nt, k_nt, l_nt + integer :: ia_gto, jb_gto, kg_gto, ld_gto + real(double) :: ai, aj, ak, al, di, dj, dk, dl + real(double) :: i_norm, j_norm, k_norm, l_norm + + real(double) :: eri_gto, eri_pao, test ! dr = grid_spacing dv = dr**3 + ! count = 0 ! !!$ @@ -1306,8 +1313,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_halodat(kg,kg,k_in_part,ahalo%i_hbeg(ahalo%lab_hcover(kpart)), & ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug) ! - !print*, 'k',k, 'global_num',kg%global_num,'spe',kg%spec,'nsup', kg%nsup - ! if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','alloc') ! call exx_phi_on_grid(inode,kg%global_num,kg%spec,extent, & @@ -1321,7 +1326,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do ! nbbeg = nb_nd_kbeg - ! ! ! <-- Missing alloc of Phy_k !!$ !!$ ****[ l do loop ]**** @@ -1366,7 +1370,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer ! call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & - ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) + ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) ! !!$ !!$ ****[ j loop ]**** From 076db7212038fb42fdaddf705581121c2381ebae Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 22 Apr 2024 16:08:22 +0100 Subject: [PATCH 149/249] Remove unused variables from m_kern_exx_eri --- src/exx_kernel_default.f90 | 18 +----------------- 1 file changed, 1 insertion(+), 17 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index eac279fac..c278ce1d2 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1264,7 +1264,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq integer :: i, i_in_prim, icad, nbbeg, j_in_halo, ncbeg integer :: nb_nd_kbeg - integer :: nd1, nd3 integer :: nbaddr, ncaddr integer :: l, lseq, lpart integer :: np, ni @@ -1284,19 +1283,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: maxsuppfuncs integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb, count ! - ! GTO - integer :: i_nx, j_nx, k_nx, l_nx - integer :: i_ny, j_ny, k_ny, l_ny - integer :: i_nz, j_nz, k_nz, l_nz - character(len=8) :: i_nt, j_nt, k_nt, l_nt - integer :: ia_gto, jb_gto, kg_gto, ld_gto - real(double) :: ai, aj, ak, al, di, dj, dk, dl - real(double) :: i_norm, j_norm, k_norm, l_norm - - real(double) :: eri_gto, eri_pao, test - ! - dr = grid_spacing - dv = dr**3 + dv = grid_spacing**3 ! count = 0 ! @@ -1309,7 +1296,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & k_in_part = ahalo%j_seq(k_in_halo) nbkbeg = ibaddr (k_in_part) nb_nd_kbeg = ib_nd_acc (k_in_part) - nd3 = ahalo%ndimj(k_in_halo) call get_halodat(kg,kg,k_in_part,ahalo%i_hbeg(ahalo%lab_hcover(kpart)), & ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug) ! @@ -1331,7 +1317,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ ****[ l do loop ]**** !!$ l_loop: do l = 1, nbnab(k_in_part) - !l_in_halo = lbnab2ch(l) lpart = ibpart(nbkbeg+l-1) + k_off lseq = ibseq (nbkbeg+l-1) call get_halodat(ld,kg,lseq,chalo%i_hbeg(lpart), & @@ -1359,7 +1344,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ i_loop: do i = 1, at%n_hnab(k_in_halo) i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) - nd1 = ahalo%ndimi (i_in_prim) ni = bundle%iprim_seq (i_in_prim) np = bundle%iprim_part(i_in_prim) icad = (i_in_prim - 1) * chalo%ni_in_halo From d426e4783d48e5f9641fbec3acf2db60e6e6a9a0 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Mon, 22 Apr 2024 16:52:59 +0100 Subject: [PATCH 150/249] Removing old comments and unused input param from m_kern_exx_eri --- src/exx_kernel_default.f90 | 1 - 1 file changed, 1 deletion(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index c278ce1d2..9b5773db9 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1373,7 +1373,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_halodat(jb,kg,jseq,chalo%i_hbeg(jpart), & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & 'j',.true.,unit_exx_debug) - ! ! ! <-- Missing throwing Error2 if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') ! From a07c5165781d9202d09c4262561903c0165d791c Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 23 Apr 2024 13:50:09 +0100 Subject: [PATCH 151/249] Add myriad system.make --- src/system/system.myriad.ucl.ac.uk.make | 62 +++++++++++++++++++++++++ 1 file changed, 62 insertions(+) create mode 100644 src/system/system.myriad.ucl.ac.uk.make diff --git a/src/system/system.myriad.ucl.ac.uk.make b/src/system/system.myriad.ucl.ac.uk.make new file mode 100644 index 000000000..34d0b9675 --- /dev/null +++ b/src/system/system.myriad.ucl.ac.uk.make @@ -0,0 +1,62 @@ +# This is a system.make file for the UCL Myriad machine. See +# https://www.rc.ucl.ac.uk/docs/Clusters/Myriad/ for details +# module load gcc-libs/10.2.0 +# module load compilers/intel/2022.2 +# module load mpi/intel/2021.6.0 +# module load libxc/6.2.2/intel-2022 + +# Set compilers +FC=mpif90 +F77=mpif77 + +# OpenMP flags +# Set this to "OMPFLAGS= " if compiling without openmp +# Set this to "OMPFLAGS= -fopenmp" if compiling with openmp +OMPFLAGS= -fopenmp + +# Set BLAS and LAPACK libraries +# MacOS X +# BLAS= -lvecLibFort +# Intel MKL use the Intel tool +# Generic +#BLAS= -llapack -lblas + +# LibXC: choose between LibXC compatibility below or Conquest XC library + +# Conquest XC library +#XC_LIBRARY = CQ +#XC_LIB = +#XC_COMPFLAGS = + +# LibXC compatibility +# Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) +XC_LIBRARY = LibXC_v5 +XC_LIB = -lxcf90 -lxc +XC_COMPFLAGS = -I/usr/local/include + +# Compilation flags +# NB for gcc10 you need to add -fallow-argument-mismatch +COMPFLAGS= -O3 -g $(OMPFLAGS) $(XC_COMPFLAGS) -I"${MKLROOT}/include" +COMPFLAGS_F77= $(COMPFLAGS) + +# Set FFT library +FFT_LIB=-lmkl_rt +FFT_OBJ=fft_fftw3.o + +# Full library call; remove scalapack if using dummy diag module +# If using OpenMPI, use -lscalapack-openmpi instead. +#LIBS= $(FFT_LIB) $(XC_LIB) -lscalapack $(BLAS) +LIBS= $(FFT_LIB) $(XC_LIB) + +# Linking flags +LINKFLAGS= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -ldl $(OMPFLAGS) $(XC_LIB) +ARFLAGS= + +# Matrix multiplication kernel type +MULT_KERN = ompGemm_m +# Use dummy DiagModule or not +DIAG_DUMMY = +# Use dummy omp_module or not. +# Set this to "OMP_DUMMY = DUMMY" if compiling without openmp +# Set this to "OMP_DUMMY = " if compiling with openmp +OMP_DUMMY = \ No newline at end of file From 0b74c9b834944451496a36ec204121cb8e32adc0 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 23 Apr 2024 17:15:24 +0100 Subject: [PATCH 152/249] Removed unused code from m_kern_exx_eri_gto and reorder to match m_kern_exx_eri --- src/exx_kernel_default.f90 | 48 +++++++++++++++++++++++++++----------- 1 file changed, 35 insertions(+), 13 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 9b5773db9..2d8cb2a8f 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1479,14 +1479,10 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ibpart, ibseq, b, c, ahalo, chalo, & at, mx_absb, mx_part, lenb, lenc, backup_eris ) - use numbers, only: zero, one, pi + use numbers, only: zero use matrix_module, only: matrix_halo, matrix_trans - use global_module, only: area_exx ! - use basic_types, only: primary_set use primary_module, only: bundle - use matrix_data, only: Hrange, SXrange, Xrange, Srange - use mult_module, only: return_matrix_value, S_X_SX use cover_module, only: BCS_parts ! use exx_evalpao, only: exx_phi_on_grid @@ -1496,13 +1492,15 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & use exx_types, only: prim_atomic_data, neigh_atomic_data,eris, & p_ngauss,unit_exx_debug, unit_eri_debug, sum_eri_gto ! - use exx_memory, only: exx_mem_alloc + !use exx_memory, only: exx_mem_alloc ! use exx_module, only: get_halodat, get_iprimdat ! - use exx_poisson,only: exx_ewald_charge ! <-- Missing exx_v_on_grid + !use exx_poisson,only: exx_v_on_grid, exx_ewald_charge ! <-- Missing exx_v_on_grid ! - use exx_erigto, only: eri_gto_hoh, compute_eri_hoh ! <-- compute_eri_hoh is not in m_kern_exx_eri + ! Not shared with m_kern_exx_eri + use exx_types, only: sum_eri_gto ! <-- sum_eri_gto is not in m_kern_exx_eri + use exx_erigto, only: compute_eri_hoh ! <-- compute_eri_hoh is not in m_kern_exx_eri ! implicit none @@ -1527,7 +1525,6 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq integer :: i, i_in_prim, icad, nbbeg, j_in_halo, ncbeg integer :: nb_nd_kbeg - integer :: nd1, nd3 integer :: nbaddr, ncaddr integer :: l, lseq, lpart integer :: np, ni @@ -1539,7 +1536,6 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & type(neigh_atomic_data) :: ld ! l_delta ! ! <-- Missing maxsuppfuncs integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb - integer :: count ! <-- Missing r, s and t ! GTO character(len=8) :: i_nt, j_nt, k_nt, l_nt real(double) :: xi, xj, xk, xl @@ -1560,7 +1556,6 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & k_in_part = ahalo%j_seq(k_in_halo) nbkbeg = ibaddr (k_in_part) nb_nd_kbeg = ib_nd_acc (k_in_part) - nd3 = ahalo%ndimj(k_in_halo) call get_halodat(kg,kg,k_in_part,ahalo%i_hbeg(ahalo%lab_hcover(kpart)), & ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug) ! @@ -1603,7 +1598,6 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ i_loop: do i = 1, at%n_hnab(k_in_halo) i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) - nd1 = ahalo%ndimi (i_in_prim) ni = bundle%iprim_seq (i_in_prim) np = bundle%iprim_part(i_in_prim) icad = (i_in_prim - 1) * chalo%ni_in_halo @@ -1639,8 +1633,26 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & jb_loop: do nsf_jb = 1, jb%nsup ! ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) - ! ! ! <-- Missing calls to exx_ewald_charge and exx_v_on_grid + !call start_timer(tmr_std_exx_poisson) + !work_out_3d = zero + !work_in_3d = phi_l(:,:,:,nsf_ld)*phi_j(:,:,:,nsf_jb) + ! + !if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then + ! call exx_ewald_charge(work_in_3d,extent,dv,ewald_charge) + ! work_in_3d = work_in_3d - ewald_rho*ewald_charge + !end if + ! + !call exx_v_on_grid(inode,extent,work_in_3d,work_out_3d,r_int, & + ! exx_psolver,exx_pscheme,pulay_radius,p_omega,p_ngauss,p_gauss,& + ! w_gauss,reckernel_3d) + ! + !if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then + ! work_out_3d = work_out_3d + ewald_pot*ewald_charge + !end if + ! + !call stop_timer(tmr_std_exx_poisson,.true.) + ia_loop: do nsf_ia = 1, ia%nsup ! eri_gto = zero @@ -1664,6 +1676,7 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end if ! if (exx_debug) then + sum_eri_gto = sum_eri_gto + eri_gto sum_eri_gto = sum_eri_gto + eri_gto @@ -1698,12 +1711,16 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end if ! + !if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') + ! !!$ !!$ ****[ j end loop ]**** !!$ ! end do j_loop ! + !if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i','dealloc') + ! !!$ !!$ ****[ i end loop ]**** !!$ @@ -1714,6 +1731,8 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end do ld_loop ! + !if ( exx_alloc ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','dealloc') + ! !!$ !!$ ****[ l end loop ]**** !!$ @@ -1722,6 +1741,8 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! nbbeg = nbbeg + ld%nsup*kg%nsup ! + !if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','dealloc') + ! !!$ !!$ ****[ k end loop ]**** !!$ @@ -1729,6 +1750,7 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do k_loop ! ! +!10 format(I8,X,2F16.10,X,A,2I4,A,2I4,A,4X,A,2I4,A,2I4,A,A,2A4,A,2A4,A,X,8F12.6) 10 format(I8,X,1F16.10,X,A,2I4,A,2I4,A,4X,A,2I4,A,2I4,A,A,2A4,A,2A4,A,X,A,2A8,A,2A8,A,X,16F12.6) return From db4cee88381f0d09ac9b74e0a87cb160d9755fc2 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 24 Apr 2024 10:38:00 +0100 Subject: [PATCH 153/249] add test_004_isol_C2H4_4proc_PBE0ERI --- .../C_PBE_DZP_CQ.ion | 4621 +++++++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 37 + .../Conquest_out.ref | 95 + .../H_PBE_SZ_CQ.ion | 2378 +++++++++ 5 files changed, 7141 insertions(+) create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_DZP_CQ.ion create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_DZP_CQ.ion b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_DZP_CQ.ion new file mode 100644 index 000000000..a671a58e1 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_DZP_CQ.ion @@ -0,0 +1,4621 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:12 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 2 zetas + Radii: 6.25 3.17 +n = 2, l = 1, 2 zetas + Radii: 6.25 3.17 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of 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0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input new file mode 100644 index 000000000..ce16bdf21 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input @@ -0,0 +1,37 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-7 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.GridSpacing 0.6 +EXX.Scheme 2 + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZ_CQ.ion +2 12.0110 C C_PBE_DZP_CQ.ion +%endblock + diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref new file mode 100644 index 000000000..8e97c4091 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref @@ -0,0 +1,95 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2023/11/30 at 18:41 +0100 + Code was compiled on 2023/11/30 at 17:50 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-164-ga1b33add + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 1 H | + | 2 12.011 4.000 6.576 13 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.76704E-07 after 13 iterations + | Number of electrons = 12.000010 + |* Harris-Foulkes energy = -14.102274671820403 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0004796013 -0.0000000000 -0.0238436375 + force: 2 0.0005315662 0.0000000000 0.0237540243 + force: 3 0.0563034538 0.0000000000 -0.0368826786 + force: 4 0.0562097539 0.0000000000 0.0369369251 + force: 5 -0.0567147879 0.0000000000 0.0371320973 + force: 6 -0.0568080481 0.0000000000 -0.0370933325 + + force: Maximum force : 0.05680805(Ha/a0) on atom 6 in x direction + force: Force Residual: 0.05684188 Ha/a0 + force: Total stress: -1.01490776 -0.00139755 -1.01029478 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 2041.144 MB + + Total run time was: 25.272 seconds diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion new file mode 100644 index 000000000..134fc4206 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion @@ -0,0 +1,2378 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2021/02/06 at 16:18 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 0 1 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255224 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 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-0.15906422714 + 6.29679917142 -0.15881134226 + 6.30680998091 -0.15855926019 + 6.31682079041 -0.15830797710 + 6.32683159990 -0.15805748921 + 6.33684240939 -0.15780779273 + 6.34685321889 -0.15755888393 + 6.35686402838 -0.15731075909 + 6.36687483787 -0.15706341450 + 6.37688564737 -0.15681684650 + 6.38689645686 -0.15657105143 + 6.39690726635 -0.15632602567 + 6.40691807585 -0.15608176561 + 6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + From 39bf0ac0b21cbf1216e24aa49cf4ca032d65db13 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 24 Apr 2024 13:37:36 +0100 Subject: [PATCH 154/249] Removing unused code from compiler warnings --- src/exx_kernel_default.f90 | 58 ++++++++------------------------------ 1 file changed, 11 insertions(+), 47 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 2d8cb2a8f..95a4f4580 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -128,7 +128,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) unit_eri_filter_debug, & file_exx_timers, file_exx_memory, & file_exx_debug, file_eri_debug, & - file_eri_filter_debug, sum_eri_gto + file_eri_filter_debug use exx_types, only: exx_alloc, r_int, extent, & ewald_alpha, ewald_rho, ewald_pot, & @@ -142,6 +142,8 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! !**** ISF Poisson solver Will be available in the forthcoming version !use Poisson_Solver, only: createBeylkin + !use exx_types, only: grid_spacing + !use exx_types, only: isf_order, ngrid ! implicit none @@ -181,15 +183,8 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) real(double) :: t0,t1 integer :: maxsuppfuncs, nb_eris - !type(prim_atomic_data) :: ia !i_alpha - !type(neigh_atomic_data) :: jb !j_beta - !type(neigh_atomic_data) :: kg !k_gamma - !type(neigh_atomic_data) :: ld !l_delta - ! - !type(store_eris), dimension(:), allocatable :: eris ! real(double) :: xyz_ghost(3), r_ghost - !character(len=20) :: filename3, filename4, filename5, filename6 type(cq_timer) :: backtrace_timer integer :: backtrace_level @@ -407,38 +402,10 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ncover_yz=mult(S_X_SX)%gcs%ncovery*mult(S_X_SX)%gcs%ncoverz ! ! - ! #ifdef OMP_M - ! !$omp parallel default(none) & - ! !$omp shared(a, b, c, a_b_c, myid, lena, lenc, tmr_std_allocation, & - ! !$omp ncover_yz, ibpart_rem, atrans, usegemm) & - ! !$omp private(kpart, icall, ind_part, ipart, nnode, b_rem, & - ! !$omp lenb_rem, n_cont, part_array, ilen2, offset, & - ! !$omp nbnab_rem, ibind_rem, ib_nd_acc_rem, ibseq_rem, & - ! !$omp npxyz_rem, ibndimj_rem, k_off, icall2) - ! !$omp do - ! #end if - ! - !if ( exx_debug ) then - ! call hf_write_info(unit_exx_debug,inode,10,mult(S_X_SX)%ahalo%np_in_halo,0,0,0,0, & - ! 0,0,'XX',xyz_ghost,r_ghost,0,0,0,zero,zero,0) - !end if - ! - !call hf_write_info(unit1,inode,10,bundle%groups_on_node,0,0,0,0, &omput - ! 0,0,'XX',xyz_ghost,r_ghost,0,0,0,zero,zero,0) - sum_eri_gto = 0.0d0 - ! - xyz_ghost = zero - r_ghost = zero do kpart = 1,mult(S_X_SX)%ahalo%np_in_halo ! Main loop icall=1 ind_part = mult(S_X_SX)%ahalo%lab_hcell(kpart) ! - !print*, 'inode', inode,'kpart', kpart, ind_part - !if ( exx_debug ) then - ! call hf_write_info(unit_exx_debug,inode,20,0,kpart,mult(S_X_SX)%ahalo%np_in_halo,0,0, & - ! 0,0,'XX',xyz_ghost,r_ghost,0,0,0,zero,zero,0) - !end if - ! if(kpart>1) then ! Is it a periodic image of the previous partition ? if(ind_part.eq.mult(S_X_SX)%ahalo%lab_hcell(kpart-1)) then icall=0 @@ -564,7 +531,6 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & 'EXX: performing on-the-fly ERI calculation on kpart =', kpart - call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem, & b_rem, & @@ -1057,7 +1023,6 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ ****[ l do loop ]**** !!$ do l = 1, nbnab(k_in_part) - !l_in_halo = lbnab2ch(l) lpart = ibpart(nbkbeg+l-1) + k_off lseq = ibseq (nbkbeg+l-1) call get_halodat(ld,kg,lseq,chalo%i_hbeg(lpart), & @@ -1173,7 +1138,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ !!$ ****[ j end loop ]**** !!$ - end do ! End of j = 1, mat(np,SXrange)%n_nab(ni) + end do ! End of j = 1, nbnab(k_in_part) ! !!$ !!$ ****[ i end loop ]**** @@ -1655,7 +1620,7 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ia_loop: do nsf_ia = 1, ia%nsup ! - eri_gto = zero + exx_mat_elem = zero ! if ( eris(kpart)%filter_eris( count ) ) then ! @@ -1666,7 +1631,7 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ia%spec, jb%spec, kg%spec, ld%spec, & ia%xyz_ip, jb%xyz_cv, kg%xyz_cv, ld%xyz_cv,& i_nt, j_nt, k_nt, l_nt,& - eri_gto ) + exx_mat_elem ) ! else ! @@ -1676,7 +1641,7 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end if ! if (exx_debug) then - sum_eri_gto = sum_eri_gto + eri_gto + sum_eri_gto = sum_eri_gto + exx_mat_elem sum_eri_gto = sum_eri_gto + eri_gto @@ -1694,10 +1659,10 @@ subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( backup_eris ) then ! - eris(kpart)%store_eris( count ) = eri_gto ! <-- eri_gto instead of exx_mat_elem + eris(kpart)%store_eris( count ) = exx_mat_elem ! <-- eri_gto instead of exx_mat_elem ! else - c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + eri_gto ! <-- eri_gto instead of exx_mat_elem + c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + exx_mat_elem ! <-- eri_gto instead of exx_mat_elem ! end if ! @@ -1974,7 +1939,7 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !!$ !!$ ****[ j loop ]**** !!$ - j_loop: do j = 1, nbnab(k_in_part)!mat(np,Xrange)%n_nab(ni) + j_loop: do j = 1, nbnab(k_in_part) j_in_halo = jbnab2ch(j) !*** ! if ( j_in_halo /= 0 ) then @@ -2147,8 +2112,7 @@ subroutine plot1d_obj(obj_on_grid,extent,r_int,unit,filename) integer :: i, ngrid - ngrid = 2*extent+1 - h = r_int/real(extent,double) + h = r_int/real(extent,double) open(unit,file=filename) From d118d09f6bd24c985b42abda9d41c17546ac20aa Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 24 Apr 2024 15:56:02 +0100 Subject: [PATCH 155/249] Set MULT_KERN to default for myriad --- src/system/system.myriad.ucl.ac.uk.make | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/system/system.myriad.ucl.ac.uk.make b/src/system/system.myriad.ucl.ac.uk.make index 34d0b9675..a1b073a03 100644 --- a/src/system/system.myriad.ucl.ac.uk.make +++ b/src/system/system.myriad.ucl.ac.uk.make @@ -53,7 +53,7 @@ LINKFLAGS= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_i ARFLAGS= # Matrix multiplication kernel type -MULT_KERN = ompGemm_m +MULT_KERN = default # Use dummy DiagModule or not DIAG_DUMMY = # Use dummy omp_module or not. From 37c85e862034fa103fb06898fc4cdf5559302fd9 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 24 Apr 2024 17:41:42 +0100 Subject: [PATCH 156/249] Add test_007_isol_C2H4_4proc_PBE0ERI_GTO --- .../C.gto | 14 + .../C_PBE_SZP_CQ.ion | 3983 +++++++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 37 + .../H.gto | 6 + .../H_PBE_SZ_CQ.ion | 2378 ++++++++++ 6 files changed, 6428 insertions(+) create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C.gto create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C_PBE_SZP_CQ.ion create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_coord create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_input create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H.gto create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H_PBE_SZ_CQ.ion diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C.gto b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C.gto new file mode 100644 index 000000000..fb84513f9 --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C.gto @@ -0,0 +1,14 @@ +C +3 +2S 3 2.0 0 + 3.0500154803 -0.8718503385 0.0000000000 + 0.1599863956 0.3605314379 0.0000000000 + 0.5242567425 0.8731953379 0.0000000000 +2P 3 2.0 0 + 0.1720417090 0.1855258456 0.0000000000 + 2.7272258524 1.7315939925 0.0000000000 + 0.7055493743 0.8775500569 0.0000000000 +3D 3 0.0 1 + 86.0321546336 0.6114404190 0.0000000000 + 3.6206685167 1.5850293864 0.0000000000 + 0.5229417354 0.5889629298 0.0000000000 diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C_PBE_SZP_CQ.ion b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 + 0.03003431180 0.36586265061 + 0.04004574907 0.36731381168 + 0.05005718633 0.36917440439 + 0.06006862360 0.37144056001 + 0.07008006086 0.37410757294 + 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0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_coord b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_input b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_input new file mode 100644 index 000000000..968db8dcf --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_input @@ -0,0 +1,37 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-7 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 2 +EXX.GTO T + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZ_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H.gto b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H.gto new file mode 100644 index 000000000..bfd323fbb --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H.gto @@ -0,0 +1,6 @@ +H +1 +1S 3 1.0 0 + 0.5275548833 0.6715259742 0.0000000000 + 2.7696756637 0.5826356048 0.0000000000 + 0.1171533321 0.3049461604 0.0000000000 diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H_PBE_SZ_CQ.ion b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H_PBE_SZ_CQ.ion new file mode 100644 index 000000000..134fc4206 --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H_PBE_SZ_CQ.ion @@ -0,0 +1,2378 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2021/02/06 at 16:18 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code 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6.44696131382 0.00189977998 + 6.45697212332 0.00182837417 + 6.46698293281 0.00175726731 + 6.47699374230 0.00168645515 + 6.48700455180 0.00161593346 + 6.49701536129 0.00154569806 + 6.50702617078 0.00147574476 + 6.51703698028 0.00140606942 + 6.52704778977 0.00133666793 + 6.53705859926 0.00126753617 + 6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 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0.98161999966 0.01101430792 + 0.99163653026 0.00487103566 + 1.00165306087 0.00137527857 + 1.01166959148 0.00036161876 + 1.02168612209 0.00000000000 + 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 10.23583975500 + 0.01001653061 10.20688776968 + 0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 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6.41692888534 -0.15583826766 + 6.42693969483 -0.15559552828 + 6.43695050433 -0.15535354391 + 6.44696131382 -0.15511231105 + 6.45697212332 -0.15487182619 + 6.46698293281 -0.15463208586 + 6.47699374230 -0.15439308661 + 6.48700455180 -0.15415482501 + 6.49701536129 -0.15391729765 + 6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + From 2119c5694247f52184f973fb72960ce0003aad5b Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 24 Apr 2024 18:03:09 +0100 Subject: [PATCH 157/249] Adding reference Conquest_out to test 6 --- .../Conquest_out.ref | 38 +++++++++---------- 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref index 8e97c4091..2ee71e1fc 100644 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref @@ -34,9 +34,9 @@ Default k-point sampling of Gamma point only - This job was run on 2023/11/30 at 18:41 +0100 - Code was compiled on 2023/11/30 at 17:50 +0100 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-164-ga1b33add + This job was run on 2024/04/24 at 17:43 +0100 + Code was compiled on 2024/04/24 at 17:14 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-216-g547786c0 Job title: isolated C2H4 with PBE0 Job to be run: static calculation @@ -57,28 +57,28 @@ | 2 12.011 4.000 6.576 13 C | -------------------------------------------------------- - The calculation will be performed on 4 processes + The calculation will be performed on 2 processes - The calculation will be performed on 1 thread + The calculation will be performed on 4 threads The functional used will be hyb PBE0 - PulayMixSC: Reached SCF tolerance of 0.76704E-07 after 13 iterations + PulayMixSC: Reached SCF tolerance of 0.91833E-07 after 10 iterations | Number of electrons = 12.000010 - |* Harris-Foulkes energy = -14.102274671820403 Ha + |* Harris-Foulkes energy = -13.054516190956956 Ha force: Forces on atoms (Ha/a0) force: Atom X Y Z - force: 1 0.0004796013 -0.0000000000 -0.0238436375 - force: 2 0.0005315662 0.0000000000 0.0237540243 - force: 3 0.0563034538 0.0000000000 -0.0368826786 - force: 4 0.0562097539 0.0000000000 0.0369369251 - force: 5 -0.0567147879 0.0000000000 0.0371320973 - force: 6 -0.0568080481 0.0000000000 -0.0370933325 + force: 1 0.0012460792 -0.0003148092 -0.0248654971 + force: 2 -0.0059998399 0.0004303233 0.0214794593 + force: 3 0.0468520912 -0.0004031767 -0.0335462539 + force: 4 0.0505117654 0.0000064513 0.0358694860 + force: 5 -0.0458598116 -0.0001189322 0.0337324105 + force: 6 -0.0467434872 0.0003988852 -0.0326960096 - force: Maximum force : 0.05680805(Ha/a0) on atom 6 in x direction - force: Force Residual: 0.05684188 Ha/a0 - force: Total stress: -1.01490776 -0.00139755 -1.01029478 GPa + force: Maximum force : 0.05051177(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.04961744 Ha/a0 + force: Total stress: -0.85278094 -0.00138172 -0.93566229 GPa BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file @@ -86,10 +86,10 @@ Basis: Bowler2019 DM: Bowler:2006xr Pseudopotentials: Hamann2013, Bowler2019 - + Warnings written to file Conquest_warnings; please check - Max total mem use is 2041.144 MB + Max total mem use is 261.345 MB - Total run time was: 25.272 seconds + Total run time was: 469.668 seconds From 10eb7081685e90b119904bc773119c93a3228515 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 25 Apr 2024 11:00:56 +0100 Subject: [PATCH 158/249] splitting tests from shared functions to allow testing in benchmarks and testsuite --- benchmarks/tests.py | 53 +++++++++++++++++++ .../test_check_output.py => conquest_tests.py | 49 +++-------------- testsuite/tests.py | 40 ++++++++++++++ 3 files changed, 101 insertions(+), 41 deletions(-) create mode 100644 benchmarks/tests.py rename testsuite/test_check_output.py => conquest_tests.py (55%) create mode 100644 testsuite/tests.py diff --git a/benchmarks/tests.py b/benchmarks/tests.py new file mode 100644 index 000000000..1589b8916 --- /dev/null +++ b/benchmarks/tests.py @@ -0,0 +1,53 @@ +import pathlib +import pytest +import os +import sys + +# Get the current script's directory +current_dir = os.path.dirname(os.path.abspath(__file__)) +# Get the parent directory by going one level up +parent_dir = os.path.dirname(current_dir) +# Add the parent directory to sys.path +sys.path.append(parent_dir) + +from conquest_tests import test_conquest_out + +class TestClass: + @pytest.mark.parametrize("test_dir,keys", [ + [ + "test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2", + ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] + ], + [ + "test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4", + ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] + ], + [ + "test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4_SCF", + ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] + ], + [ + "test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6", + ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] + ], + [ + "test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF", + ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] + ], + [ + "test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF", + ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] + ], + [ + "test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6", + ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] + ], + [ + "test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6", + ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] + ] + + ]) + def test_all(self, test_dir, keys): + testsuite_directory = pathlib.Path().resolve() + test_conquest_out(test_dir, keys, testsuite_directory) \ No newline at end of file diff --git a/testsuite/test_check_output.py b/conquest_tests.py similarity index 55% rename from testsuite/test_check_output.py rename to conquest_tests.py index 2a8c8c68b..e0ab1fd66 100644 --- a/testsuite/test_check_output.py +++ b/conquest_tests.py @@ -1,6 +1,5 @@ import numpy as np import os -import pytest import pathlib def read_conquest_out(path=".", filename="Conquest_out"): @@ -18,9 +17,9 @@ def read_conquest_out(path=".", filename="Conquest_out"): if line.find("Harris-Foulkes energy") >= 0: Results['Harris-Foulkes energy'] = float(line.split("=")[1].split()[0]) if line.find("Maximum force") >= 0: - Results['Max force'] = float(line.split(":")[2].split("(")[0]) + Results['Maximum force'] = float(line.split(":")[2].split("(")[0]) if line.find("Force Residual") >= 0: - Results['Force residual'] = float(line.split(":")[2].split()[0]) + Results['Force Residual'] = float(line.split(":")[2].split()[0]) if line.find("Total stress") >= 0: Results['Total stress'] = np.array(line.split(":")[2].split()[:-1], dtype=float) if line.find("Total polarisation") >= 0: @@ -55,46 +54,14 @@ def precision(key='_'): return 1e-4 -@pytest.fixture def testsuite_directory(): ''' Return path to testsuite ''' - return pathlib.Path(__file__).parent.resolve() + return pathlib.Path().resolve() -class TestClass: - @pytest.mark.parametrize("test_dir,keys", [ - [ - "test_001_bulk_Si_1proc_Diag", - ['Harris-Foulkes energy','Max force','Force residual','Total stress'] - ], - [ - "test_002_bulk_Si_1proc_OrderN", - ['Harris-Foulkes energy','Max force','Force residual','Total stress'] - ], - [ - "test_003_bulk_BTO_polarisation", - ['Harris-Foulkes energy','Max force','Force residual','Total polarisation'] - ], - [ - "test_004_isol_C2H4_4proc_PBE0CRI", - ["Harris-Foulkes energy"] - ], - [ - "test_005_isol_C2H4_4proc_PBE0GTO", - ["Harris-Foulkes energy"] - ], - [ - "test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF", - ["Harris-Foulkes energy"] - ], - [ - "test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF", - ["Harris-Foulkes energy"] - ] - ]) - def test_all(self, test_dir, keys, testsuite_directory): - path = os.path.join(testsuite_directory, test_dir) - ref_results, test_results = results(path) - for key in keys: - np.testing.assert_allclose(ref_results[key], test_results[key], rtol = precision(key), verbose = True) +def test_conquest_out(test_dir, keys, testsuite_directory): + path = os.path.join(testsuite_directory, test_dir) + ref_results, test_results = results(path) + for key in keys: + np.testing.assert_allclose(ref_results[key], test_results[key], rtol = precision(key), verbose = True) diff --git a/testsuite/tests.py b/testsuite/tests.py new file mode 100644 index 000000000..4819ddce6 --- /dev/null +++ b/testsuite/tests.py @@ -0,0 +1,40 @@ +import pathlib +import pytest +import os +import sys + +# Get the current script's directory +current_dir = os.path.dirname(os.path.abspath(__file__)) +# Get the parent directory by going one level up +parent_dir = os.path.dirname(current_dir) +# Add the parent directory to sys.path +sys.path.append(parent_dir) + +from conquest_tests import test_conquest_out + +class TestClass: + @pytest.mark.parametrize("test_dir,keys", [ + [ + "test_001_bulk_Si_1proc_Diag", + ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] + ], + [ + "test_002_bulk_Si_1proc_OrderN", + ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] + ], + [ + "test_003_bulk_BTO_polarisation", + ['Harris-Foulkes energy','Maximum force','Force Residual','Total polarisation'] + ], + [ + "test_004_isol_C2H4_4proc_PBE0CRI", + ["Harris-Foulkes energy"] + ], + [ + "test_005_isol_C2H4_4proc_PBE0GTO", + ["Harris-Foulkes energy"] + ] + ]) + def test_all(self, test_dir, keys): + testsuite_directory = pathlib.Path().resolve() + test_conquest_out(test_dir, keys, testsuite_directory) \ No newline at end of file From a513e887c22596e5c9ed612185151d1d409f1a22 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 25 Apr 2024 15:29:17 +0100 Subject: [PATCH 159/249] WIP: merge eri and eri_gto into one subroutine --- src/exx_kernel_default.f90 | 126 +++++++++++++++++++++++++++---------- 1 file changed, 93 insertions(+), 33 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 95a4f4580..ea11f4449 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -538,7 +538,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & - mat_p(matX( exxspin ))%length, backup_eris) + mat_p(matX( exxspin ))%length, backup_eris, .false.) else if (scheme == 3 ) then @@ -605,14 +605,14 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! if ( exx_gto ) then - call m_kern_exx_eri_gto( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& + call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem, & b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & - mat_p(matX( exxspin ))%length, backup_eris) + mat_p(matX( exxspin ))%length, backup_eris, .true.) else call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& @@ -622,7 +622,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & - mat_p(matX( exxspin ))%length, backup_eris) + mat_p(matX( exxspin ))%length, backup_eris, .false.) end if else @@ -1183,7 +1183,7 @@ end subroutine m_kern_exx_cri !! subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ibpart, ibseq, b, c, ahalo, chalo, & - at, mx_absb, mx_part, lenb, lenc, backup_eris ) + at, mx_absb, mx_part, lenb, lenc, backup_eris, is_gto ) use numbers, only: zero use matrix_module, only: matrix_halo, matrix_trans @@ -1206,6 +1206,10 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! use exx_poisson,only: exx_v_on_grid, exx_ewald_charge ! + ! m_kern_exx_eri_gto imports + use exx_types, only: sum_eri_gto + use exx_erigto, only: compute_eri_hoh + ! implicit none ! ! Passed variables @@ -1215,7 +1219,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer, intent(in) :: kpart, k_off real(double), intent(in) :: b(lenb) real(double), intent(inout) :: c(lenc) - logical, intent(in) :: backup_eris + logical, intent(in) :: backup_eris, is_gto ! ! Remote indices integer(integ), intent(in) :: ib_nd_acc(mx_part) @@ -1248,9 +1252,14 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: maxsuppfuncs integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb, count ! - dv = grid_spacing**3 + logical :: should_allocate ! + ! m_kern_exx_eri_gto variables + character(len=8) :: i_nt, j_nt, k_nt, l_nt + ! + dv = grid_spacing**3 count = 0 + should_allocate = exx_alloc .and. (.not. is_gto) ! !!$ !!$ ****[ k loop ]**** @@ -1264,10 +1273,10 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_halodat(kg,kg,k_in_part,ahalo%i_hbeg(ahalo%lab_hcover(kpart)), & ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug) ! - if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','alloc') + if ( should_allocate ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','alloc') ! - call exx_phi_on_grid(inode,kg%global_num,kg%spec,extent, & - kg%xyz,kg%nsup,phi_k,r_int,xyz_zero) + if (.not. is_gto) call exx_phi_on_grid(inode,kg%global_num,kg%spec,extent, & + kg%xyz,kg%nsup,phi_k,r_int,xyz_zero) ! jbnab2ch = 0 do j = 1, nbnab(k_in_part) @@ -1277,7 +1286,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do ! nbbeg = nb_nd_kbeg - ! ! <-- Missing alloc of Phy_k + ! !!$ !!$ ****[ l do loop ]**** !!$ @@ -1288,10 +1297,10 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(lpart)), & 'l',.true.,unit_exx_debug) ! - if ( exx_alloc ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','alloc') + if ( should_allocate ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','alloc') ! - call exx_phi_on_grid(inode,ld%global_num,ld%spec,extent, & - ld%xyz,ld%nsup,phi_l,r_int,xyz_zero) + if (.not. is_gto) call exx_phi_on_grid(inode,ld%global_num,ld%spec,extent, & + ld%xyz,ld%nsup,phi_l,r_int,xyz_zero) ! ld_loop: do nsf_ld = 1, ld%nsup ! @@ -1299,11 +1308,11 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! kg_loop: do nsf_kg = 1, kg%nsup ! - if ( backup_eris ) then ! <-- Missing setting value Phy_k - K_val = real(1,double) ! <-- Extra if block not in ..._cri - else ! <-- - K_val = b(nbaddr+nsf_kg-1) ! <-- - end if ! <-- + if ( backup_eris .and. (.not. is_gto) ) then + K_val = real(1,double) + else + K_val = b(nbaddr+nsf_kg-1) + end if !!$ !!$ ****[ i loop ]**** !!$ @@ -1315,11 +1324,11 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) ! - if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') + if ( should_allocate ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer ! - call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & - ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) + if (.not. is_gto) call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & + ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) ! !!$ !!$ ****[ j loop ]**** @@ -1339,12 +1348,12 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & 'j',.true.,unit_exx_debug) ! ! <-- Missing throwing Error2 - if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') + if ( should_allocate ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') ! - call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & - jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) + if (.not. is_gto) call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & + jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) ! - if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') + if ( should_allocate ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') ! call start_timer(tmr_std_exx_nsup) ! @@ -1362,18 +1371,69 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !$omp do schedule(runtime) jb_loop: do nsf_jb = 1, jb%nsup ! - call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, nsf_kg, dv, K_val, & + ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) + ! + if (is_gto) then + + ia_loop: do nsf_ia = 1, ia%nsup + ! + exx_mat_elem = zero + ! + if ( eris(kpart)%filter_eris( count ) ) then + ! + if ( abs(ia%xyz_ip(3)-kg%xyz_cv(3)) < ( ia%radi + kg%radi) & + .and. abs(jb%xyz_cv(3)-ld%xyz_cv(3)) < ( jb%radi + ld%radi) ) then + ! + call compute_eri_hoh( nsf_ia, nsf_jb, nsf_kg, nsf_ld, & + ia%spec, jb%spec, kg%spec, ld%spec, & + ia%xyz_ip, jb%xyz_cv, kg%xyz_cv, ld%xyz_cv,& + i_nt, j_nt, k_nt, l_nt,& + exx_mat_elem ) + ! + end if + end if + ! + if (exx_debug) then + sum_eri_gto = sum_eri_gto + exx_mat_elem + + write(unit_eri_debug,10) count, exx_mat_elem, & + '[',ia%ip, kg%global_num,'|',ld%global_num, jb%global_num,']', & + '(',nsf_ia,nsf_kg, '|',nsf_ld,nsf_jb, ')' , & + '[',ia%name,kg%name,'|',ld%name,jb%name,']' , & + '(',i_nt,k_nt,'|',l_nt,j_nt,')', & + ia%xyz_ip(3), kg%xyz_cv(3), ld%xyz_cv(3), jb%xyz_cv(3), & + ia%xyz_ip(1), kg%xyz_cv(1), ld%xyz_cv(1), jb%xyz_cv(1),& + ia%xyz_ip(2), kg%xyz_cv(2), ld%xyz_cv(2), jb%xyz_cv(2),& + sum_eri_gto + end if + ! + if ( backup_eris ) then + ! + eris(kpart)%store_eris( count ) = exx_mat_elem + ! + else + c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + exx_mat_elem + end if + ! + count = count + 1 + ! + end do ia_loop + + else + ! + call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, nsf_kg, dv, K_val, & ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & backup_eris, store_eris_ptr) - ! + ! + end if end do jb_loop !$omp end do !$omp end parallel ! call stop_timer(tmr_std_exx_nsup,.true.) ! - if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','dealloc') - if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') + if ( should_allocate ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','dealloc') + if ( should_allocate ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') ! end if ! @@ -1385,7 +1445,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end do j_loop ! - if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','dealloc') + if ( should_allocate ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','dealloc') ! !!$ !!$ ****[ i end loop ]**** @@ -1397,7 +1457,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! end do ld_loop ! - if ( exx_alloc ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','dealloc') + if ( should_allocate ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','dealloc') ! !!$ !!$ ****[ l end loop ]**** @@ -1407,7 +1467,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! nbbeg = nbbeg + ld%nsup*kg%nsup ! - if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','dealloc') + if ( should_allocate ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','dealloc') ! !!$ !!$ ****[ k end loop ]**** From bb8d6641f7a9d4d401292793e09d919cda233691 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 21 May 2024 14:52:39 +0100 Subject: [PATCH 160/249] Reverting test changes --- benchmarks/tests.py | 53 - .../C_PBE_DZP_CQ.ion | 4621 ----------------- .../Conquest_coord | 10 - .../Conquest_input | 37 - .../Conquest_out.ref | 95 - .../H_PBE_SZ_CQ.ion | 2378 --------- .../C.gto | 14 - .../C_PBE_SZP_CQ.ion | 3983 -------------- .../Conquest_coord | 10 - .../Conquest_input | 37 - .../H.gto | 6 - .../H_PBE_SZ_CQ.ion | 2378 --------- .../test_check_output.py | 41 +- testsuite/tests.py | 40 - 14 files changed, 33 insertions(+), 13670 deletions(-) delete mode 100644 benchmarks/tests.py delete mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_DZP_CQ.ion delete mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord delete mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input delete mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref delete mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C.gto delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C_PBE_SZP_CQ.ion delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_coord delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_input delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H.gto delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H_PBE_SZ_CQ.ion rename conquest_tests.py => testsuite/test_check_output.py (59%) delete mode 100644 testsuite/tests.py diff --git a/benchmarks/tests.py b/benchmarks/tests.py deleted file mode 100644 index 1589b8916..000000000 --- a/benchmarks/tests.py +++ /dev/null @@ -1,53 +0,0 @@ -import pathlib -import pytest -import os -import sys - -# Get the current script's directory -current_dir = os.path.dirname(os.path.abspath(__file__)) -# Get the parent directory by going one level up -parent_dir = os.path.dirname(current_dir) -# Add the parent directory to sys.path -sys.path.append(parent_dir) - -from conquest_tests import test_conquest_out - -class TestClass: - @pytest.mark.parametrize("test_dir,keys", [ - [ - "test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2", - ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] - ], - [ - "test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4", - ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] - ], - [ - "test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4_SCF", - ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] - ], - [ - "test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6", - ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] - ], - [ - "test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF", - ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] - ], - [ - "test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF", - ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] - ], - [ - "test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6", - ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] - ], - [ - "test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6", - ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] - ] - - ]) - def test_all(self, test_dir, keys): - testsuite_directory = pathlib.Path().resolve() - test_conquest_out(test_dir, keys, testsuite_directory) \ No newline at end of file diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_DZP_CQ.ion b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_DZP_CQ.ion deleted file mode 100644 index a671a58e1..000000000 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_DZP_CQ.ion +++ /dev/null @@ -1,4621 +0,0 @@ - - - Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 - Date generated : 2023/11/30 at 18:12 - - - Hamann code version : v3.3.1 - Hamann input file name: C.in (appended at end of file) - Core radii (bohr) : l=0 1.200 l=1 1.250 - 2 valence shells : 2s 2p - XC functional code : 000101 - XC description : GGA PBE96 - Includes partial core corrections - - -C basis set with GGA PBE96 functional -n = 2, l = 0, 2 zetas - Radii: 6.25 3.17 -n = 2, l = 1, 2 zetas - Radii: 6.25 3.17 -n = 3, l = 2, 1 zetas, perturbative polarisation shell - Radii: 6.25 - - - C pb nrl pcec - - -C # Element symbol -C # Label - 6.00 # Atomic number - 4.0000000000 # Valence charge - 12.0100000000 # Mass - 0.0000000000 # Self energy - 2 5 # Lmax for basis, no of orbitals - 1 4 # Lmax for projectors, no of proj -# PAOs:_______________ - 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population - 625 0.0100114372662820 6.2471368541599936 - 0.00000000000 0.36399167361 - 0.01001143727 0.36419984924 - 0.02002287453 0.36482394184 - 0.03003431180 0.36586265061 - 0.04004574907 0.36731381168 - 0.05005718633 0.36917440439 - 0.06006862360 0.37144056001 - 0.07008006086 0.37410757294 - 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0.37270666634 0.79650954103 - 0.38277981949 0.74747109805 - 0.39285297263 0.69092417941 - 0.40292612577 0.62793284183 - 0.41299927892 0.55963379845 - 0.42307243206 0.48722262616 - 0.43314558521 0.41193932172 - 0.44321873835 0.33505337592 - 0.45329189150 0.25784854288 - 0.46336504464 0.18160748060 - 0.47343819778 0.10759644703 - 0.48351135093 0.03705022497 - 0.49358450407 -0.02884254343 - 0.50365765722 -0.08895344431 - 0.51373081036 -0.14222763747 - 0.52380396351 -0.18769630505 - 0.53387711665 -0.22448805933 - 0.54395026980 -0.25183917857 - 0.55402342294 -0.26910255509 - 0.56409657608 -0.27575524979 - 0.57416972923 -0.27140457394 - 0.58424288237 -0.25579262488 - 0.59431603552 -0.22879923050 - 0.60438918866 -0.19044326914 - 0.61446234181 -0.14088235620 - 0.62453549495 -0.08041090415 - 0.63460864809 -0.00945658308 - 0.64468180124 0.07142477133 - 0.65475495438 0.16155573871 - 0.66482810753 0.26014530184 - 0.67490126067 0.36629814477 - 0.68497441382 0.47902514556 - 0.69504756696 0.59725493933 - 0.70512072010 0.71984641174 - 0.71519387325 0.84560197225 - 0.72526702639 0.97328145136 - 0.73534017954 1.10161645329 - 0.74541333268 1.22932499766 - 0.75548648583 1.35512627714 - 0.76555963897 1.47775535200 - 0.77563279212 1.59597762272 - 0.78570594526 1.70860289642 - 0.79577909840 1.81449889682 - 0.80585225155 1.91260405573 - 0.81592540469 2.00193943645 - 0.82599855784 2.08161966583 - 0.83607171098 2.15086274169 - 0.84614486413 2.20899860408 - 0.85621801727 2.25547638935 - 0.86629117041 2.28987027101 - 0.87636432356 2.31188384627 - 0.88643747670 2.32135301035 - 0.89651062985 2.31824729613 - 0.90658378299 2.30266967928 - 0.91665693614 2.27485485102 - 0.92673008928 2.23516599376 - 0.93680324243 2.18409010233 - 0.94687639557 2.12223192275 - 0.95694954871 2.05030657261 - 0.96702270186 1.96913095235 - 0.97709585500 1.87961404838 - 0.98716900815 1.78274625156 - 0.99724216129 1.67958781722 - 1.00731531444 1.57125660564 - 1.01738846758 1.45891526415 - 1.02746162072 1.34375797800 - 1.03753477387 1.22699697162 - 1.04760792701 1.10984890192 - 1.05768108016 0.99352130543 - 1.06775423330 0.87919925377 - 1.07782738645 0.76803236081 - 1.08790053959 0.66112230089 - 1.09797369273 0.55951096588 - 1.10804684588 0.46416938442 - 1.11811999902 0.37598752940 - 1.12819315217 0.29576510396 - 1.13826630531 0.22420342262 - 1.14833945846 0.16189843855 - 1.15841261160 0.10933499217 - 1.16848576475 0.06688232302 - 1.17855891789 0.03476074535 - 1.18863207103 0.01315963064 - 1.19870522418 0.00240072996 - 1.20877837732 0.00003668747 - 1.21885153047 0.00000000000 - 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry - 128 0.0100662830049427 1.2784179416277266 - 0.00000000000 31.25755837793 - 0.01006628300 31.23086897360 - 0.02013256601 31.15097581211 - 0.03019884901 31.01840453115 - 0.04026513202 30.83402406279 - 0.05033141502 30.59903705834 - 0.06039769803 30.31496622860 - 0.07046398103 29.98363705932 - 0.08053026404 29.60715736163 - 0.09059654704 29.18789366056 - 0.10066283005 28.72844486012 - 0.11072911305 28.23161368982 - 0.12079539606 27.70037611243 - 0.13086167906 27.13784925934 - 0.14092796207 26.54725826712 - 0.15099424507 25.93190252323 - 0.16106052808 25.29512168525 - 0.17112681108 24.64026206618 - 0.18119309409 23.97064368438 - 0.19125937709 23.28952852171 - 0.20132566010 22.60009030991 - 0.21139194310 21.90538631325 - 0.22145822611 21.20833135831 - 0.23152450911 20.51167452084 - 0.24159079212 19.81797855134 - 0.25165707512 19.12960259036 - 0.26172335813 18.44868790415 - 0.27178964113 17.77714714768 - 0.28185592414 17.11665699374 - 0.29192220714 16.46865416690 - 0.30198849015 15.83433498528 - 0.31205477315 15.21465810657 - 0.32212105616 14.61035049826 - 0.33218733916 14.02191636780 - 0.34225362217 13.44964892097 - 0.35231990517 12.89364450666 - 0.36238618818 12.35381905605 - 0.37245247118 11.82992636586 - 0.38251875419 11.32157791349 - 0.39258503719 10.82826381832 - 0.40265132020 10.34937464453 - 0.41271760320 9.88422360548 - 0.42278388621 9.43206880110 - 0.43285016921 8.99213518846 - 0.44291645222 8.56363581214 - 0.45298273522 8.14579214426 - 0.46304901823 7.73785302391 - 0.47311530123 7.33911209766 - 0.48318158424 6.94892340729 - 0.49324786724 6.56671495839 - 0.50331415025 6.19200010751 - 0.51338043325 5.82438664261 - 0.52344671626 5.46358344219 - 0.53351299926 5.10940472502 - 0.54357928227 4.76177184902 - 0.55364556527 4.42071273627 - 0.56371184828 4.08635897940 - 0.57377813128 3.75894077122 - 0.58384441429 3.43877983279 - 0.59391069729 3.12628047812 - 0.60397698030 2.82191908045 - 0.61404326330 2.52623216616 - 0.62410954631 2.23980336864 - 0.63417582931 1.96324956630 - 0.64424211232 1.69720643216 - 0.65430839532 1.44231371375 - 0.66437467833 1.19920051114 - 0.67444096133 0.96847083362 - 0.68450724434 0.75068969575 - 0.69457352734 0.54637000838 - 0.70463981035 0.35596048608 - 0.71470609335 0.17983478378 - 0.72477237636 0.01828203611 - 0.73483865936 -0.12850104534 - 0.74490494237 -0.26041640179 - 0.75497122537 -0.37746909600 - 0.76503750838 -0.47976996645 - 0.77510379138 -0.56753645077 - 0.78517007439 -0.64109158903 - 0.79523635739 -0.70086125650 - 0.80530264040 -0.74736970182 - 0.81536892340 -0.78123349775 - 0.82543520641 -0.80315403659 - 0.83550148941 -0.81390872513 - 0.84556777242 -0.81434105828 - 0.85563405542 -0.80534975830 - 0.86570033843 -0.78787718999 - 0.87576662143 -0.76289726097 - 0.88583290443 -0.73140302626 - 0.89589918744 -0.69439421651 - 0.90596547044 -0.65286490230 - 0.91603175345 -0.60779150498 - 0.92609803645 -0.56012134691 - 0.93616431946 -0.51076192736 - 0.94623060246 -0.46057108552 - 0.95629688547 -0.41034819920 - 0.96636316847 -0.36082653988 - 0.97642945148 -0.31266688502 - 0.98649573448 -0.26645246169 - 0.99656201749 -0.22268527004 - 1.00662830049 -0.18178381005 - 1.01669458350 -0.14408220775 - 1.02676086650 -0.10983071456 - 1.03682714951 -0.07919752451 - 1.04689343251 -0.05227183752 - 1.05695971552 -0.02906807275 - 1.06702599852 -0.00953111721 - 1.07709228153 0.00645750951 - 1.08715856453 0.01907273151 - 1.09722484754 0.02853837466 - 1.10729113054 0.03511916576 - 1.11735741355 0.03911243467 - 1.12742369655 0.04083967306 - 1.13748997956 0.04063813598 - 1.14755626256 0.03885260861 - 1.15762254557 0.03582749720 - 1.16768882857 0.03189937116 - 1.17775511158 0.02739010441 - 1.18782139458 0.02260068393 - 1.19788767759 0.01780580691 - 1.20795396059 0.01324922850 - 1.21802024360 0.00914066581 - 1.22808652660 0.00565404491 - 1.23815280961 0.00292170520 - 1.24821909261 0.00105813243 - 1.25828537562 0.00014208863 - 1.26835165862 -0.00003891762 - 1.27841794163 0.00000000000 - 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry - 128 0.0100662830049427 1.2784179416277266 - 0.00000000000 -24.75725690616 - 0.01006628300 -24.71148359303 - 0.02013256601 -24.57456970669 - 0.03019884901 -24.34772766816 - 0.04026513202 -24.03296152275 - 0.05033141502 -23.63304198503 - 0.06039769803 -23.15147204702 - 0.07046398103 -22.59244368237 - 0.08053026404 -21.96078617935 - 0.09059654704 -21.26190693797 - 0.10066283005 -20.50172549625 - 0.11072911305 -19.68660174827 - 0.12079539606 -18.82325946025 - 0.13086167906 -17.91870605244 - 0.14092796207 -16.98014989814 - 0.15099424507 -16.01491618134 - 0.16106052808 -15.03036260745 - 0.17112681108 -14.03379605000 - 0.18119309409 -13.03239129823 - 0.19125937709 -12.03311303284 - 0.20132566010 -11.04264201387 - 0.21139194310 -10.06730650586 - 0.22145822611 -9.11301977936 - 0.23152450911 -8.18522448286 - 0.24159079212 -7.28884452962 - 0.25165707512 -6.42824507888 - 0.26172335813 -5.60720098297 - 0.27178964113 -4.82887402622 - 0.28185592414 -4.09579905842 - 0.29192220714 -3.40987906774 - 0.30198849015 -2.77238904524 - 0.31205477315 -2.18398839254 - 0.32212105616 -1.64474149892 - 0.33218733916 -1.15414596241 - 0.34225362217 -0.71116787705 - 0.35231990517 -0.31428346542 - 0.36238618818 0.03847373466 - 0.37245247118 0.34946097774 - 0.38251875419 0.62137063477 - 0.39258503719 0.85717168549 - 0.40265132020 1.06004935826 - 0.41271760320 1.23334390269 - 0.42278388621 1.38048947212 - 0.43285016921 1.50495407640 - 0.44291645222 1.61018151031 - 0.45298273522 1.69953612721 - 0.46304901823 1.77625125187 - 0.47311530123 1.84338195027 - 0.48318158424 1.90376278527 - 0.49324786724 1.95997109251 - 0.50331415025 2.01429620702 - 0.51338043325 2.06871495600 - 0.52344671626 2.12487363208 - 0.53351299926 2.18407653722 - 0.54357928227 2.24728108665 - 0.55364556527 2.31509933702 - 0.56371184828 2.38780571546 - 0.57377813128 2.46535061485 - 0.58384441429 2.54737943064 - 0.59391069729 2.63325654029 - 0.60397698030 2.72209364339 - 0.61404326330 2.81278182903 - 0.62410954631 2.90402668602 - 0.63417582931 2.99438573374 - 0.64424211232 3.08230743986 - 0.65430839532 3.16617105697 - 0.66437467833 3.24432656109 - 0.67444096133 3.31513392611 - 0.68450724434 3.37700108646 - 0.69457352734 3.42841988271 - 0.70463981035 3.46799940797 - 0.71470609335 3.49449622795 - 0.72477237636 3.50684097954 - 0.73483865936 3.50416094900 - 0.74490494237 3.48579834648 - 0.75497122537 3.45132401984 - 0.76503750838 3.40054647637 - 0.77510379138 3.33351617130 - 0.78517007439 3.25052508700 - 0.79523635739 3.15210172131 - 0.80530264040 3.03900170434 - 0.81536892340 2.91219429525 - 0.82543520641 2.77284513020 - 0.83550148941 2.62229560081 - 0.84556777242 2.46203933772 - 0.85563405542 2.29369629503 - 0.86570033843 2.11898496305 - 0.87576662143 1.93969327123 - 0.88583290443 1.75764873511 - 0.89589918744 1.57468842124 - 0.90596547044 1.39262928209 - 0.91603175345 1.21323940273 - 0.92609803645 1.03821065367 - 0.93616431946 0.86913323342 - 0.94623060246 0.70747250817 - 0.95629688547 0.55454853614 - 0.96636316847 0.41151857681 - 0.97642945148 0.27936283948 - 0.98649573448 0.15887365550 - 0.99656201749 0.05064819047 - 1.00662830049 -0.04491525473 - 1.01669458350 -0.12761737447 - 1.02676086650 -0.19745449864 - 1.03682714951 -0.25461190135 - 1.04689343251 -0.29945397424 - 1.05695971552 -0.33251152615 - 1.06702599852 -0.35446651907 - 1.07709228153 -0.36613456131 - 1.08715856453 -0.36844557794 - 1.09722484754 -0.36242303319 - 1.10729113054 -0.34916212861 - 1.11735741355 -0.32980740578 - 1.12742369655 -0.30553016041 - 1.13748997956 -0.27750615798 - 1.14755626256 -0.24689397276 - 1.15762254557 -0.21481436734 - 1.16768882857 -0.18233104406 - 1.17775511158 -0.15043315440 - 1.18782139458 -0.12001973830 - 1.19788767759 -0.09188641892 - 1.20795396059 -0.06671417375 - 1.21802024360 -0.04506276964 - 1.22808652660 -0.02736810504 - 1.23815280961 -0.01391918434 - 1.24821909261 -0.00496983242 - 1.25828537562 -0.00065815123 - 1.26835165862 0.00016744509 - 1.27841794163 0.00000000000 -# Vna:_______________ - 625 0.01001143727 6.24713685416 # npts, delta, cutoff - 0.00000000000 -3.74552761688 - 0.01001143727 -3.74509180016 - 0.02002287453 -3.74378488309 - 0.03003431180 -3.74160847928 - 0.04004574907 -3.73856526856 - 0.05005718633 -3.73465898744 - 0.06006862360 -3.72989441435 - 0.07008006086 -3.72427735098 - 0.08009149813 -3.71781460093 - 0.09010293540 -3.71051394545 - 0.10011437266 -3.70238411612 - 0.11012580993 -3.69343476657 - 0.12013724720 -3.68367644151 - 0.13014868446 -3.67312054475 - 0.14016012173 -3.66177930562 - 0.15017155899 -3.64966574391 - 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2.52501312940 0.00000001484 - 2.53503302277 0.00000001139 - 2.54505291614 0.00000000841 - 2.55507280951 0.00000000590 - 2.56509270288 0.00000000385 - 2.57511259625 0.00000000226 - 2.58513248962 0.00000000113 - 2.59515238299 0.00000000044 - 2.60517227637 0.00000000010 - 2.61519216974 0.00000000000 - -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile -C 6.00 1 2 4 upf -# -# n l f energy (Ha) -1 0 2.00 -2 0 2.00 -2 1 2.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax -1 -# -# l, rc, ep, ncon, nbas, qcut -0 1.20000 -0.50533 4 7 9.00000 -1 1.25000 -0.19424 4 8 9.40000 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 -4 5 1.20000 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl -0 2 2.00000 -1 2 1.50000 -# -# MODEL CORE CHARGE -# icmod, fcfact, rcfact -3 4.00000 1.55000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh --12.00 12.00 0.02 -# -# OUTPUT GRID -# rlmax, drl -6.00 0.01 - diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord deleted file mode 100644 index ce2e9ebf2..000000000 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord +++ /dev/null @@ -1,10 +0,0 @@ -22.676714 0.000000 0.000000 -0.000000 22.676714 0.000000 -0.000000 0.000000 22.676714 -6 - 0.50000000 0.50000000 0.44437500 2 T T T - 0.50000000 0.50000000 0.55562500 2 T T T - 0.57859183 0.50000000 0.39900000 1 T T T - 0.57859183 0.50000000 0.60100000 1 T T T - 0.42140817 0.50000000 0.60100000 1 T T T - 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input deleted file mode 100644 index ce16bdf21..000000000 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input +++ /dev/null @@ -1,37 +0,0 @@ -IO.Title isolated C2H4 with PBE0 -IO.Coordinates Conquest_coord -IO.FractionalCoordinates T -IO.Iprint 0 - -## General Parameters -General.NumberOfSpecies 2 -General.DifferentFunctional T -General.FunctionalType 201 -General.PAOFromFiles T - -## Moving Atoms -AtomMove.TypeOfRun static - -## Basis Sets -Basis.BasisSet PAOs - -## Energy Minimisation -minE.SelfConsistent T -minE.SCTolerance 1.0e-7 - -## Integration Grid -Grid.GridCutoff 90 - -## Finding Density Matrix -DM.SolutionMethod diagon - -## EXX Parameters -EXX.GridSpacing 0.6 -EXX.Scheme 2 - -## Atomic Information -%block ChemicalSpeciesLabel -1 1.0080 H H_PBE_SZ_CQ.ion -2 12.0110 C C_PBE_DZP_CQ.ion -%endblock - diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref deleted file mode 100644 index 2ee71e1fc..000000000 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref +++ /dev/null @@ -1,95 +0,0 @@ - ________________________________________________________________________ - - CONQUEST - - Concurrent Order N QUantum Electronic STructure - ________________________________________________________________________ - - Conquest lead developers: - D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), - L. Truflandier (U. Bordeaux) - - Developers: - M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), - S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), - U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) - - Early development: - I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) - - Original inspiration and project oversight: - M.J.Gillan (Keele, UCL) - ________________________________________________________________________ - - Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 - - Atomic coordinates (a0) - Atom X Y Z Species - 1 11.3384 11.3384 10.0770 2 - 2 11.3384 11.3384 12.5997 2 - 3 13.1206 11.3384 9.0480 1 - 4 13.1206 11.3384 13.6287 1 - 5 9.5562 11.3384 13.6287 1 - 6 9.5562 11.3384 9.0480 1 - - Default k-point sampling of Gamma point only - - This job was run on 2024/04/24 at 17:43 +0100 - Code was compiled on 2024/04/24 at 17:14 +0100 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-216-g547786c0 - - Job title: isolated C2H4 with PBE0 - Job to be run: static calculation - - Ground state search: - Support functions represented with PAO basis - 1:1 PAO to SF mapping - Non-spin-polarised electrons - Solving for the K matrix using diagonalisation - - Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 - - Number of species: 2 - -------------------------------------------------------- - | # mass (au) Charge (e) SF Rad (a0) NSF Label | - -------------------------------------------------------- - | 1 1.008 1.000 7.030 1 H | - | 2 12.011 4.000 6.576 13 C | - -------------------------------------------------------- - - The calculation will be performed on 2 processes - - The calculation will be performed on 4 threads - - The functional used will be hyb PBE0 - - PulayMixSC: Reached SCF tolerance of 0.91833E-07 after 10 iterations - | Number of electrons = 12.000010 - |* Harris-Foulkes energy = -13.054516190956956 Ha - - force: Forces on atoms (Ha/a0) - force: Atom X Y Z - force: 1 0.0012460792 -0.0003148092 -0.0248654971 - force: 2 -0.0059998399 0.0004303233 0.0214794593 - force: 3 0.0468520912 -0.0004031767 -0.0335462539 - force: 4 0.0505117654 0.0000064513 0.0358694860 - force: 5 -0.0458598116 -0.0001189322 0.0337324105 - force: 6 -0.0467434872 0.0003988852 -0.0326960096 - - force: Maximum force : 0.05051177(Ha/a0) on atom 4 in x direction - force: Force Residual: 0.04961744 Ha/a0 - force: Total stress: -0.85278094 -0.00138172 -0.93566229 GPa - - BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file - - CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 - Basis: Bowler2019 - DM: Bowler:2006xr - Pseudopotentials: Hamann2013, Bowler2019 - - - Warnings written to file Conquest_warnings; please check - - Max total mem use is 261.345 MB - - Total run time was: 469.668 seconds diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion deleted file mode 100644 index 134fc4206..000000000 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion +++ /dev/null @@ -1,2378 +0,0 @@ - - - Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 - Date generated : 2021/02/06 at 16:18 - - - Hamann code version : v3.3.1 - Hamann input file name: H.in (appended at end of file) - Core radii (bohr) : l=0 1.000 l=1 0.700 - 1 valence shells : 1s - XC functional code : 000101 - XC description : GGA PBE96 - - -H basis set with GGA PBE96 functional -n = 1, l = 0, 1 zetas - Radii: 6.73 - - - H pb nrl nc - - -H # Element symbol -H # Label - 1.00 # Atomic number - 1.0000000000 # Valence charge - 1.0100000000 # Mass - 0.0000000000 # Self energy - 0 1 # Lmax for basis, no of orbitals - 1 3 # Lmax for projectors, no of proj -# PAOs:_______________ - 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population - 673 0.0100108094935117 6.7272639796398339 - 0.00000000000 1.56155255224 - 0.01001080949 1.56134081579 - 0.02002161899 1.56070586103 - 0.03003242848 1.55964896338 - 0.04004323797 1.55817219676 - 0.05005404747 1.55627843492 - 0.06006485696 1.55397133802 - 0.07007566645 1.55125532942 - 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0.78128938748 -0.23329170740 - 0.79130591809 -0.16323233794 - 0.80132244870 -0.10138618439 - 0.81133897931 -0.04796168674 - 0.82135550992 -0.00298020040 - 0.83137204052 0.03371134049 - 0.84138857113 0.06242515296 - 0.85140510174 0.08361511537 - 0.86142163235 0.09785747224 - 0.87143816296 0.10583016929 - 0.88145469357 0.10829126673 - 0.89147122418 0.10605688275 - 0.90148775479 0.09997911474 - 0.91150428539 0.09092437351 - 0.92152081600 0.07975254524 - 0.93153734661 0.06729736867 - 0.94155387722 0.05434838106 - 0.95157040783 0.04163474624 - 0.96158693844 0.02981123369 - 0.97160346905 0.01944656620 - 0.98161999966 0.01101430792 - 0.99163653026 0.00487103566 - 1.00165306087 0.00137527857 - 1.01166959148 0.00036161876 - 1.02168612209 0.00000000000 - 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry - 103 0.0100165306087297 1.0216861220904290 - 0.00000000000 10.23583975500 - 0.01001653061 10.20688776968 - 0.02003306122 10.12039224494 - 0.03004959183 9.97742972601 - 0.04006612243 9.77977732329 - 0.05008265304 9.52988742590 - 0.06009918365 9.23085276265 - 0.07011571426 8.88636242954 - 0.08013224487 8.50064950314 - 0.09014877548 8.07843105093 - 0.10016530609 7.62484145389 - 0.11018183670 7.14536003823 - 0.12019836730 6.64573410599 - 0.13021489791 6.13189852662 - 0.14023142852 5.60989309778 - 0.15024795913 5.08577890719 - 0.16026448974 4.56555494587 - 0.17028102035 4.05507620722 - 0.18029755096 3.55997448549 - 0.19031408157 3.08558303692 - 0.20033061217 2.63686619633 - 0.21034714278 2.21835497124 - 0.22036367339 1.83408953040 - 0.23038020400 1.48756939143 - 0.24039673461 1.18171199711 - 0.25041326522 0.91882022486 - 0.26042979583 0.70055924147 - 0.27044632644 0.52794296445 - 0.28046285704 0.40133023740 - 0.29047938765 0.32043068495 - 0.30049591826 0.28432004936 - 0.31051244887 0.29146467778 - 0.32052897948 0.33975468124 - 0.33054551009 0.42654515908 - 0.34056204070 0.54870476158 - 0.35057857131 0.70267075338 - 0.36059510191 0.88450965180 - 0.37061163252 1.08998242919 - 0.38062816313 1.31461321302 - 0.39064469374 1.55376037291 - 0.40066122435 1.80268885314 - 0.41067775496 2.05664261532 - 0.42069428557 2.31091605129 - 0.43071081618 2.56092327223 - 0.44072734678 2.80226422539 - 0.45074387739 3.03078663373 - 0.46076040800 3.24264288500 - 0.47077693861 3.43434101732 - 0.48079346922 3.60278914633 - 0.49080999983 3.74533269743 - 0.50082653044 3.85978402504 - 0.51084306105 3.94444407260 - 0.52085959165 3.99811588107 - 0.53087612226 4.02010991284 - 0.54089265287 4.01024125576 - 0.55090918348 3.96881895069 - 0.56092571409 3.89662776869 - 0.57094224470 3.79490294117 - 0.58095877531 3.66529840565 - 0.59097530592 3.50984926856 - 0.60099183652 3.33092925291 - 0.61100836713 3.13120399076 - 0.62102489774 2.91358107196 - 0.63104142835 2.68115778291 - 0.64105795896 2.43716754124 - 0.65107448957 2.18492599799 - 0.66109102018 1.92777778750 - 0.67110755078 1.66904488566 - 0.68112408139 1.41197748307 - 0.69114061200 1.15970822508 - 0.70115714261 0.91521059560 - 0.71117367322 0.68126230607 - 0.72119020383 0.46039779706 - 0.73120673444 0.25484067388 - 0.74122326505 0.06646542645 - 0.75123979565 -0.10321912396 - 0.76125632626 -0.25308094764 - 0.77127285687 -0.38236897655 - 0.78128938748 -0.49071074318 - 0.79130591809 -0.57810364429 - 0.80132244870 -0.64490012465 - 0.81133897931 -0.69178717503 - 0.82135550992 -0.71976063281 - 0.83137204052 -0.73009485633 - 0.84138857113 -0.72430841445 - 0.85140510174 -0.70412649079 - 0.86142163235 -0.67144074729 - 0.87143816296 -0.62826742338 - 0.88145469357 -0.57670446205 - 0.89147122418 -0.51888845784 - 0.90148775479 -0.45695220826 - 0.91150428539 -0.39298362541 - 0.92152081600 -0.32898672498 - 0.93153734661 -0.26684535780 - 0.94155387722 -0.20829028894 - 0.95157040783 -0.15487015434 - 0.96158693844 -0.10792674683 - 0.97160346905 -0.06857499170 - 0.98161999966 -0.03768788917 - 0.99163653026 -0.01584063871 - 1.00165306087 -0.00367289735 - 1.01166959148 -0.00031943189 - 1.02168612209 0.00000000000 - 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry - 72 0.0100610607287875 0.7143353117439144 - 0.00000000000 -93.80393988937 - 0.01006106073 -93.49508177756 - 0.02012212146 -92.57473843649 - 0.03018318219 -91.06149194724 - 0.04024424292 -88.98573267503 - 0.05030530364 -86.38883037742 - 0.06036636437 -83.32200165012 - 0.07042742510 -79.84491642561 - 0.08048848583 -76.02408623897 - 0.09054954656 -71.93108497393 - 0.10061060729 -67.64065692282 - 0.11067166802 -63.22877034051 - 0.12073272875 -58.77067547415 - 0.13079378947 -54.33902560585 - 0.14085485020 -50.00211630260 - 0.15091591093 -45.82229392363 - 0.16097697166 -41.85457804754 - 0.17103803239 -38.14553453890 - 0.18109909312 -34.73242818139 - 0.19116015385 -31.64267273185 - 0.20122121458 -28.89358823720 - 0.21128227530 -26.49246315963 - 0.22134333603 -24.43691111883 - 0.23140439676 -22.71550105702 - 0.24146545749 -21.30863231828 - 0.25152651822 -20.18961861681 - 0.26158757895 -19.32593861696 - 0.27164863968 -18.68060734162 - 0.28170970041 -18.21361944775 - 0.29177076113 -17.88341479028 - 0.30183182186 -17.64831760123 - 0.31189288259 -17.46790310391 - 0.32195394332 -17.30424937442 - 0.33201500405 -17.12303793360 - 0.34207606478 -16.89447260283 - 0.35213712551 -16.59399412106 - 0.36219818624 -16.20277540465 - 0.37225924697 -15.70799088784 - 0.38232030769 -15.10286140415 - 0.39238136842 -14.38648391656 - 0.40244242915 -13.56346263738 - 0.41250348988 -12.64336443866 - 0.42256455061 -11.64002669469 - 0.43262561134 -10.57074999614 - 0.44268667207 -9.45541064234 - 0.45274773280 -8.31552944162 - 0.46280879352 -7.17333320040 - 0.47286985425 -6.05084392982 - 0.48293091498 -4.96902825792 - 0.49299197571 -3.94703567101 - 0.50305303644 -3.00154977882 - 0.51311409717 -2.14627118827 - 0.52317515790 -1.39154495912 - 0.53323621863 -0.74413933668 - 0.54329727935 -0.20717648043 - 0.55335834008 0.21979004628 - 0.56341940081 0.54056158546 - 0.57348046154 0.76195996262 - 0.58354152227 0.89339158922 - 0.59360258300 0.94633264298 - 0.60366364373 0.93375959343 - 0.61372470446 0.86955071434 - 0.62378576518 0.76788373820 - 0.63384682591 0.64265411052 - 0.64390788664 0.50693609126 - 0.65396894737 0.37250613905 - 0.66403000810 0.24944476905 - 0.67409106883 0.14582884363 - 0.68415212956 0.06752216216 - 0.69421319029 0.01801437429 - 0.70427425102 -0.00111961563 - 0.71433531174 0.00000000000 -# Vna:_______________ - 673 0.01001080949 6.72726397964 # npts, delta, cutoff - 0.00000000000 -2.21185745912 - 0.01001080949 -2.21104056609 - 0.02002161899 -2.20859549497 - 0.03003242848 -2.20453844386 - 0.04004323797 -2.19889582122 - 0.05005404747 -2.19170336711 - 0.06006485696 -2.18300500321 - 0.07007566645 -2.17285148969 - 0.08008647595 -2.16129896703 - 0.09009728544 -2.14840746108 - 0.10010809494 -2.13423942769 - 0.11011890443 -2.11885840169 - 0.12012971392 -2.10232780255 - 0.13014052342 -2.08470993039 - 0.14015133291 -2.06606517320 - 0.15016214240 -2.04645142977 - 0.16017295190 -2.02592373959 - 0.17018376139 -2.00453410389 - 0.18019457088 -1.98233147164 - 0.19020538038 -1.95936186400 - 0.20021618987 -1.93566860599 - 0.21022699936 -1.91129263672 - 0.22023780886 -1.88627287141 - 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6.34685321889 -0.15755888393 - 6.35686402838 -0.15731075909 - 6.36687483787 -0.15706341450 - 6.37688564737 -0.15681684650 - 6.38689645686 -0.15657105143 - 6.39690726635 -0.15632602567 - 6.40691807585 -0.15608176561 - 6.41692888534 -0.15583826766 - 6.42693969483 -0.15559552828 - 6.43695050433 -0.15535354391 - 6.44696131382 -0.15511231105 - 6.45697212332 -0.15487182619 - 6.46698293281 -0.15463208586 - 6.47699374230 -0.15439308661 - 6.48700455180 -0.15415482501 - 6.49701536129 -0.15391729765 - 6.50702617078 -0.15368050113 - 6.51703698028 -0.15344443210 - 6.52704778977 -0.15320908720 - 6.53705859926 -0.15297446310 - 6.54706940876 -0.15274055650 - 6.55708021825 -0.15250736412 - 6.56709102774 -0.15227488269 - 6.57710183724 -0.15204310896 - 6.58711264673 -0.15181203971 - 6.59712345622 -0.15158167173 - 6.60713426572 -0.15135200182 - 6.61714507521 -0.15112302683 - 6.62715588470 -0.15089474361 - 6.63716669420 -0.15066714901 - 6.64717750369 -0.15044023994 - 6.65718831319 -0.15021401330 - 6.66719912268 -0.14998846601 - 6.67720993217 -0.14976359502 - 6.68722074167 -0.14953939729 - 6.69723155116 -0.14931586981 - 6.70724236065 -0.14909300957 - 6.71725317015 -0.14887081359 - 6.72726397964 -0.14864884194 - -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile -H 1.00 0 1 4 upf -# -# n l f energy (Ha) -1 0 1.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax -1 -# -# l, rc, ep, ncon, nbas, qcut -0 1.00000 -0.23860 4 7 8.50000 -1 0.70000 0.05000 4 7 11.00000 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 -4 5 0.70000 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl -0 2 1.00000 -1 1 1.00000 -# -# MODEL CORE CHARGE -# icmod, fcfact, rcfact -0 0.00000 0.00000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh --12.00 12.00 0.02 -# -# OUTPUT GRID -# rlmax, drl -3.00 0.01 - diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C.gto b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C.gto deleted file mode 100644 index fb84513f9..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C.gto +++ /dev/null @@ -1,14 +0,0 @@ -C -3 -2S 3 2.0 0 - 3.0500154803 -0.8718503385 0.0000000000 - 0.1599863956 0.3605314379 0.0000000000 - 0.5242567425 0.8731953379 0.0000000000 -2P 3 2.0 0 - 0.1720417090 0.1855258456 0.0000000000 - 2.7272258524 1.7315939925 0.0000000000 - 0.7055493743 0.8775500569 0.0000000000 -3D 3 0.0 1 - 86.0321546336 0.6114404190 0.0000000000 - 3.6206685167 1.5850293864 0.0000000000 - 0.5229417354 0.5889629298 0.0000000000 diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C_PBE_SZP_CQ.ion b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C_PBE_SZP_CQ.ion deleted file mode 100644 index d02721f29..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/C_PBE_SZP_CQ.ion +++ /dev/null @@ -1,3983 +0,0 @@ - - - Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 - Date generated : 2023/11/30 at 18:44 - - - Hamann code version : v3.3.1 - Hamann input file name: C.in (appended at end of file) - Core radii (bohr) : l=0 1.200 l=1 1.250 - 2 valence shells : 2s 2p - XC functional code : 000101 - XC description : GGA PBE96 - Includes partial core corrections - - -C basis set with GGA PBE96 functional -n = 2, l = 0, 1 zetas - Radii: 6.25 -n = 2, l = 1, 1 zetas - Radii: 6.25 -n = 3, l = 2, 1 zetas, perturbative polarisation shell - Radii: 6.25 - - - C pb nrl pcec - - -C # Element symbol -C # Label - 6.00 # Atomic number - 4.0000000000 # Valence charge - 12.0100000000 # Mass - 0.0000000000 # Self energy - 2 3 # Lmax for basis, no of orbitals - 1 4 # Lmax for projectors, no of proj -# PAOs:_______________ - 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population - 625 0.0100114372662820 6.2471368541599936 - 0.00000000000 0.36399167361 - 0.01001143727 0.36419984924 - 0.02002287453 0.36482394184 - 0.03003431180 0.36586265061 - 0.04004574907 0.36731381168 - 0.05005718633 0.36917440439 - 0.06006862360 0.37144056001 - 0.07008006086 0.37410757294 - 0.08009149813 0.37716991423 - 0.09010293540 0.38062124745 - 0.10011437266 0.38445444689 - 0.11012580993 0.38866161785 - 0.12013724720 0.39323411912 - 0.13014868446 0.39816258747 - 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1.07782738645 0.76803236081 - 1.08790053959 0.66112230089 - 1.09797369273 0.55951096588 - 1.10804684588 0.46416938442 - 1.11811999902 0.37598752940 - 1.12819315217 0.29576510396 - 1.13826630531 0.22420342262 - 1.14833945846 0.16189843855 - 1.15841261160 0.10933499217 - 1.16848576475 0.06688232302 - 1.17855891789 0.03476074535 - 1.18863207103 0.01315963064 - 1.19870522418 0.00240072996 - 1.20877837732 0.00003668747 - 1.21885153047 0.00000000000 - 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry - 128 0.0100662830049427 1.2784179416277266 - 0.00000000000 31.25755837793 - 0.01006628300 31.23086897360 - 0.02013256601 31.15097581211 - 0.03019884901 31.01840453115 - 0.04026513202 30.83402406279 - 0.05033141502 30.59903705834 - 0.06039769803 30.31496622860 - 0.07046398103 29.98363705932 - 0.08053026404 29.60715736163 - 0.09059654704 29.18789366056 - 0.10066283005 28.72844486012 - 0.11072911305 28.23161368982 - 0.12079539606 27.70037611243 - 0.13086167906 27.13784925934 - 0.14092796207 26.54725826712 - 0.15099424507 25.93190252323 - 0.16106052808 25.29512168525 - 0.17112681108 24.64026206618 - 0.18119309409 23.97064368438 - 0.19125937709 23.28952852171 - 0.20132566010 22.60009030991 - 0.21139194310 21.90538631325 - 0.22145822611 21.20833135831 - 0.23152450911 20.51167452084 - 0.24159079212 19.81797855134 - 0.25165707512 19.12960259036 - 0.26172335813 18.44868790415 - 0.27178964113 17.77714714768 - 0.28185592414 17.11665699374 - 0.29192220714 16.46865416690 - 0.30198849015 15.83433498528 - 0.31205477315 15.21465810657 - 0.32212105616 14.61035049826 - 0.33218733916 14.02191636780 - 0.34225362217 13.44964892097 - 0.35231990517 12.89364450666 - 0.36238618818 12.35381905605 - 0.37245247118 11.82992636586 - 0.38251875419 11.32157791349 - 0.39258503719 10.82826381832 - 0.40265132020 10.34937464453 - 0.41271760320 9.88422360548 - 0.42278388621 9.43206880110 - 0.43285016921 8.99213518846 - 0.44291645222 8.56363581214 - 0.45298273522 8.14579214426 - 0.46304901823 7.73785302391 - 0.47311530123 7.33911209766 - 0.48318158424 6.94892340729 - 0.49324786724 6.56671495839 - 0.50331415025 6.19200010751 - 0.51338043325 5.82438664261 - 0.52344671626 5.46358344219 - 0.53351299926 5.10940472502 - 0.54357928227 4.76177184902 - 0.55364556527 4.42071273627 - 0.56371184828 4.08635897940 - 0.57377813128 3.75894077122 - 0.58384441429 3.43877983279 - 0.59391069729 3.12628047812 - 0.60397698030 2.82191908045 - 0.61404326330 2.52623216616 - 0.62410954631 2.23980336864 - 0.63417582931 1.96324956630 - 0.64424211232 1.69720643216 - 0.65430839532 1.44231371375 - 0.66437467833 1.19920051114 - 0.67444096133 0.96847083362 - 0.68450724434 0.75068969575 - 0.69457352734 0.54637000838 - 0.70463981035 0.35596048608 - 0.71470609335 0.17983478378 - 0.72477237636 0.01828203611 - 0.73483865936 -0.12850104534 - 0.74490494237 -0.26041640179 - 0.75497122537 -0.37746909600 - 0.76503750838 -0.47976996645 - 0.77510379138 -0.56753645077 - 0.78517007439 -0.64109158903 - 0.79523635739 -0.70086125650 - 0.80530264040 -0.74736970182 - 0.81536892340 -0.78123349775 - 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1.15762254557 0.03582749720 - 1.16768882857 0.03189937116 - 1.17775511158 0.02739010441 - 1.18782139458 0.02260068393 - 1.19788767759 0.01780580691 - 1.20795396059 0.01324922850 - 1.21802024360 0.00914066581 - 1.22808652660 0.00565404491 - 1.23815280961 0.00292170520 - 1.24821909261 0.00105813243 - 1.25828537562 0.00014208863 - 1.26835165862 -0.00003891762 - 1.27841794163 0.00000000000 - 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry - 128 0.0100662830049427 1.2784179416277266 - 0.00000000000 -24.75725690616 - 0.01006628300 -24.71148359303 - 0.02013256601 -24.57456970669 - 0.03019884901 -24.34772766816 - 0.04026513202 -24.03296152275 - 0.05033141502 -23.63304198503 - 0.06039769803 -23.15147204702 - 0.07046398103 -22.59244368237 - 0.08053026404 -21.96078617935 - 0.09059654704 -21.26190693797 - 0.10066283005 -20.50172549625 - 0.11072911305 -19.68660174827 - 0.12079539606 -18.82325946025 - 0.13086167906 -17.91870605244 - 0.14092796207 -16.98014989814 - 0.15099424507 -16.01491618134 - 0.16106052808 -15.03036260745 - 0.17112681108 -14.03379605000 - 0.18119309409 -13.03239129823 - 0.19125937709 -12.03311303284 - 0.20132566010 -11.04264201387 - 0.21139194310 -10.06730650586 - 0.22145822611 -9.11301977936 - 0.23152450911 -8.18522448286 - 0.24159079212 -7.28884452962 - 0.25165707512 -6.42824507888 - 0.26172335813 -5.60720098297 - 0.27178964113 -4.82887402622 - 0.28185592414 -4.09579905842 - 0.29192220714 -3.40987906774 - 0.30198849015 -2.77238904524 - 0.31205477315 -2.18398839254 - 0.32212105616 -1.64474149892 - 0.33218733916 -1.15414596241 - 0.34225362217 -0.71116787705 - 0.35231990517 -0.31428346542 - 0.36238618818 0.03847373466 - 0.37245247118 0.34946097774 - 0.38251875419 0.62137063477 - 0.39258503719 0.85717168549 - 0.40265132020 1.06004935826 - 0.41271760320 1.23334390269 - 0.42278388621 1.38048947212 - 0.43285016921 1.50495407640 - 0.44291645222 1.61018151031 - 0.45298273522 1.69953612721 - 0.46304901823 1.77625125187 - 0.47311530123 1.84338195027 - 0.48318158424 1.90376278527 - 0.49324786724 1.95997109251 - 0.50331415025 2.01429620702 - 0.51338043325 2.06871495600 - 0.52344671626 2.12487363208 - 0.53351299926 2.18407653722 - 0.54357928227 2.24728108665 - 0.55364556527 2.31509933702 - 0.56371184828 2.38780571546 - 0.57377813128 2.46535061485 - 0.58384441429 2.54737943064 - 0.59391069729 2.63325654029 - 0.60397698030 2.72209364339 - 0.61404326330 2.81278182903 - 0.62410954631 2.90402668602 - 0.63417582931 2.99438573374 - 0.64424211232 3.08230743986 - 0.65430839532 3.16617105697 - 0.66437467833 3.24432656109 - 0.67444096133 3.31513392611 - 0.68450724434 3.37700108646 - 0.69457352734 3.42841988271 - 0.70463981035 3.46799940797 - 0.71470609335 3.49449622795 - 0.72477237636 3.50684097954 - 0.73483865936 3.50416094900 - 0.74490494237 3.48579834648 - 0.75497122537 3.45132401984 - 0.76503750838 3.40054647637 - 0.77510379138 3.33351617130 - 0.78517007439 3.25052508700 - 0.79523635739 3.15210172131 - 0.80530264040 3.03900170434 - 0.81536892340 2.91219429525 - 0.82543520641 2.77284513020 - 0.83550148941 2.62229560081 - 0.84556777242 2.46203933772 - 0.85563405542 2.29369629503 - 0.86570033843 2.11898496305 - 0.87576662143 1.93969327123 - 0.88583290443 1.75764873511 - 0.89589918744 1.57468842124 - 0.90596547044 1.39262928209 - 0.91603175345 1.21323940273 - 0.92609803645 1.03821065367 - 0.93616431946 0.86913323342 - 0.94623060246 0.70747250817 - 0.95629688547 0.55454853614 - 0.96636316847 0.41151857681 - 0.97642945148 0.27936283948 - 0.98649573448 0.15887365550 - 0.99656201749 0.05064819047 - 1.00662830049 -0.04491525473 - 1.01669458350 -0.12761737447 - 1.02676086650 -0.19745449864 - 1.03682714951 -0.25461190135 - 1.04689343251 -0.29945397424 - 1.05695971552 -0.33251152615 - 1.06702599852 -0.35446651907 - 1.07709228153 -0.36613456131 - 1.08715856453 -0.36844557794 - 1.09722484754 -0.36242303319 - 1.10729113054 -0.34916212861 - 1.11735741355 -0.32980740578 - 1.12742369655 -0.30553016041 - 1.13748997956 -0.27750615798 - 1.14755626256 -0.24689397276 - 1.15762254557 -0.21481436734 - 1.16768882857 -0.18233104406 - 1.17775511158 -0.15043315440 - 1.18782139458 -0.12001973830 - 1.19788767759 -0.09188641892 - 1.20795396059 -0.06671417375 - 1.21802024360 -0.04506276964 - 1.22808652660 -0.02736810504 - 1.23815280961 -0.01391918434 - 1.24821909261 -0.00496983242 - 1.25828537562 -0.00065815123 - 1.26835165862 0.00016744509 - 1.27841794163 0.00000000000 -# Vna:_______________ - 625 0.01001143727 6.24713685416 # npts, delta, cutoff - 0.00000000000 -3.74552761688 - 0.01001143727 -3.74509180016 - 0.02002287453 -3.74378488309 - 0.03003431180 -3.74160847928 - 0.04004574907 -3.73856526856 - 0.05005718633 -3.73465898744 - 0.06006862360 -3.72989441435 - 0.07008006086 -3.72427735098 - 0.08009149813 -3.71781460093 - 0.09010293540 -3.71051394545 - 0.10011437266 -3.70238411612 - 0.11012580993 -3.69343476657 - 0.12013724720 -3.68367644151 - 0.13014868446 -3.67312054475 - 0.14016012173 -3.66177930562 - 0.15017155899 -3.64966574391 - 0.16018299626 -3.63679363321 - 0.17019443353 -3.62317746197 - 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6.11698816970 -0.65391731045 - 6.12699960696 -0.65284881723 - 6.13701104423 -0.65178381010 - 6.14702248150 -0.65072227205 - 6.15703391876 -0.64966418615 - 6.16704535603 -0.64860953558 - 6.17705679330 -0.64755830364 - 6.18706823056 -0.64651047374 - 6.19707966783 -0.64546602939 - 6.20709110509 -0.64442495420 - 6.21710254236 -0.64338723191 - 6.22711397963 -0.64235284634 - 6.23712541689 -0.64132178143 - 6.24713685416 -0.64029332051 -# Core:__________________________ - 262 0.01001989337 2.61519216974 # npts, delta, cutoff - 0.00000000000 0.87236701390 - 0.01001989337 0.87200154737 - 0.02003978674 0.87090598593 - 0.03005968011 0.86908291315 - 0.04007957348 0.86653661495 - 0.05009946685 0.86327306742 - 0.06011936022 0.85929991675 - 0.07013925359 0.85462645159 - 0.08015914697 0.84926356764 - 0.09017904034 0.84322372913 - 0.10019893371 0.83652092332 - 0.11021882708 0.82917060772 - 0.12023872045 0.82118965753 - 0.13025861382 0.81259630320 - 0.14027850719 0.80341006345 - 0.15029840056 0.79365167872 - 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1.52302379234 0.00001335666 - 1.53304368571 0.00001225415 - 1.54306357908 0.00001113361 - 1.55308347245 0.00001001551 - 1.56310336582 0.00000891785 - 1.57312325919 0.00000785604 - 1.58314315256 0.00000684298 - 1.59316304593 0.00000588905 - 1.60318293930 0.00000500231 - 1.61320283267 0.00000418852 - 1.62322272604 0.00000345144 - 1.63324261941 0.00000279292 - 1.64326251278 0.00000221314 - 1.65328240615 0.00000171084 - 1.66330229953 0.00000128349 - 1.67332219290 0.00000092750 - 1.68334208627 0.00000063847 - 1.69336197964 0.00000041130 - 1.70338187301 0.00000024046 - 1.71340176638 0.00000012009 - 1.72342165975 0.00000004416 - 1.73344155312 0.00000000663 - 1.74346144649 0.00000000155 - 1.75348133986 0.00000002317 - 1.76350123323 0.00000006601 - 1.77352112660 0.00000012495 - 1.78354101997 0.00000019525 - 1.79356091334 0.00000027265 - 1.80358080671 0.00000035331 - 1.81360070009 0.00000043392 - 1.82362059346 0.00000051163 - 1.83364048683 0.00000058407 - 1.84366038020 0.00000064934 - 1.85368027357 0.00000070599 - 1.86370016694 0.00000075297 - 1.87372006031 0.00000078962 - 1.88373995368 0.00000081563 - 1.89375984705 0.00000083100 - 1.90377974042 0.00000083600 - 1.91379963379 0.00000083113 - 1.92381952716 0.00000081707 - 1.93383942053 0.00000079466 - 1.94385931390 0.00000076485 - 1.95387920727 0.00000072869 - 1.96389910064 0.00000068725 - 1.97391899402 0.00000064163 - 1.98393888739 0.00000059292 - 1.99395878076 0.00000054217 - 2.00397867413 0.00000049040 - 2.01399856750 0.00000043854 - 2.02401846087 0.00000038746 - 2.03403835424 0.00000033790 - 2.04405824761 0.00000029055 - 2.05407814098 0.00000024597 - 2.06409803435 0.00000020461 - 2.07411792772 0.00000016683 - 2.08413782109 0.00000013288 - 2.09415771446 0.00000010294 - 2.10417760783 0.00000007705 - 2.11419750120 0.00000005521 - 2.12421739457 0.00000003733 - 2.13423728795 0.00000002324 - 2.14425718132 0.00000001275 - 2.15427707469 0.00000000558 - 2.16429696806 0.00000000144 - 2.17431686143 0.00000000001 - 2.18433675480 0.00000000093 - 2.19435664817 0.00000000387 - 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2.54505291614 0.00000000841 - 2.55507280951 0.00000000590 - 2.56509270288 0.00000000385 - 2.57511259625 0.00000000226 - 2.58513248962 0.00000000113 - 2.59515238299 0.00000000044 - 2.60517227637 0.00000000010 - 2.61519216974 0.00000000000 - -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile -C 6.00 1 2 4 upf -# -# n l f energy (Ha) -1 0 2.00 -2 0 2.00 -2 1 2.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax -1 -# -# l, rc, ep, ncon, nbas, qcut -0 1.20000 -0.50533 4 7 9.00000 -1 1.25000 -0.19424 4 8 9.40000 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 -4 5 1.20000 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl -0 2 2.00000 -1 2 1.50000 -# -# MODEL CORE CHARGE -# icmod, fcfact, rcfact -3 4.00000 1.55000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh --12.00 12.00 0.02 -# -# OUTPUT GRID -# rlmax, drl -6.00 0.01 - diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_coord b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_coord deleted file mode 100644 index ce2e9ebf2..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_coord +++ /dev/null @@ -1,10 +0,0 @@ -22.676714 0.000000 0.000000 -0.000000 22.676714 0.000000 -0.000000 0.000000 22.676714 -6 - 0.50000000 0.50000000 0.44437500 2 T T T - 0.50000000 0.50000000 0.55562500 2 T T T - 0.57859183 0.50000000 0.39900000 1 T T T - 0.57859183 0.50000000 0.60100000 1 T T T - 0.42140817 0.50000000 0.60100000 1 T T T - 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_input b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_input deleted file mode 100644 index 968db8dcf..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/Conquest_input +++ /dev/null @@ -1,37 +0,0 @@ -IO.Title isolated C2H4 with PBE0 -IO.Coordinates Conquest_coord -IO.FractionalCoordinates T -IO.Iprint 0 - -## General Parameters -General.NumberOfSpecies 2 -General.DifferentFunctional T -General.FunctionalType 201 -General.PAOFromFiles T - -## Moving Atoms -AtomMove.TypeOfRun static - -## Basis Sets -Basis.BasisSet PAOs - -## Energy Minimisation -minE.SelfConsistent T -minE.SCTolerance 1.0e-7 - -## Integration Grid -Grid.GridCutoff 90 - -## Finding Density Matrix -DM.SolutionMethod diagon - -## EXX Parameters -EXX.Scheme 2 -EXX.GTO T - -## Atomic Information -%block ChemicalSpeciesLabel -1 1.0080 H H_PBE_SZ_CQ.ion -2 12.0110 C C_PBE_SZP_CQ.ion -%endblock - diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H.gto b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H.gto deleted file mode 100644 index bfd323fbb..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H.gto +++ /dev/null @@ -1,6 +0,0 @@ -H -1 -1S 3 1.0 0 - 0.5275548833 0.6715259742 0.0000000000 - 2.7696756637 0.5826356048 0.0000000000 - 0.1171533321 0.3049461604 0.0000000000 diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H_PBE_SZ_CQ.ion b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H_PBE_SZ_CQ.ion deleted file mode 100644 index 134fc4206..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_GTO/H_PBE_SZ_CQ.ion +++ /dev/null @@ -1,2378 +0,0 @@ - - - Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 - Date generated : 2021/02/06 at 16:18 - - - Hamann code version : v3.3.1 - Hamann input file name: H.in (appended at end of file) - Core radii (bohr) : l=0 1.000 l=1 0.700 - 1 valence shells : 1s - XC functional code : 000101 - XC description : GGA PBE96 - - -H basis set with GGA PBE96 functional -n = 1, l = 0, 1 zetas - Radii: 6.73 - - - H pb nrl nc - - -H # Element symbol -H # Label - 1.00 # Atomic number - 1.0000000000 # Valence charge - 1.0100000000 # Mass - 0.0000000000 # Self energy - 0 1 # Lmax for basis, no of orbitals - 1 3 # Lmax for projectors, no of proj -# PAOs:_______________ - 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population - 673 0.0100108094935117 6.7272639796398339 - 0.00000000000 1.56155255224 - 0.01001080949 1.56134081579 - 0.02002161899 1.56070586103 - 0.03003242848 1.55964896338 - 0.04004323797 1.55817219676 - 0.05005404747 1.55627843492 - 0.06006485696 1.55397133802 - 0.07007566645 1.55125532942 - 0.08008647595 1.54813556702 - 0.09009728544 1.54461791016 - 0.10010809494 1.54070888255 - 0.11011890443 1.53641563176 - 0.12012971392 1.53174588577 - 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0.69421319029 0.01801437429 - 0.70427425102 -0.00111961563 - 0.71433531174 0.00000000000 -# Vna:_______________ - 673 0.01001080949 6.72726397964 # npts, delta, cutoff - 0.00000000000 -2.21185745912 - 0.01001080949 -2.21104056609 - 0.02002161899 -2.20859549497 - 0.03003242848 -2.20453844386 - 0.04004323797 -2.19889582122 - 0.05005404747 -2.19170336711 - 0.06006485696 -2.18300500321 - 0.07007566645 -2.17285148969 - 0.08008647595 -2.16129896703 - 0.09009728544 -2.14840746108 - 0.10010809494 -2.13423942769 - 0.11011890443 -2.11885840169 - 0.12012971392 -2.10232780255 - 0.13014052342 -2.08470993039 - 0.14015133291 -2.06606517320 - 0.15016214240 -2.04645142977 - 0.16017295190 -2.02592373959 - 0.17018376139 -2.00453410389 - 0.18019457088 -1.98233147164 - 0.19020538038 -1.95936186400 - 0.20021618987 -1.93566860599 - 0.21022699936 -1.91129263672 - 0.22023780886 -1.88627287141 - 0.23024861835 -1.86064658956 - 0.24025942784 -1.83444982991 - 0.25027023734 -1.80771777436 - 0.26028104683 -1.78048510710 - 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6.71725317015 -0.14887081359 - 6.72726397964 -0.14864884194 - -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile -H 1.00 0 1 4 upf -# -# n l f energy (Ha) -1 0 1.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax -1 -# -# l, rc, ep, ncon, nbas, qcut -0 1.00000 -0.23860 4 7 8.50000 -1 0.70000 0.05000 4 7 11.00000 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 -4 5 0.70000 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl -0 2 1.00000 -1 1 1.00000 -# -# MODEL CORE CHARGE -# icmod, fcfact, rcfact -0 0.00000 0.00000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh --12.00 12.00 0.02 -# -# OUTPUT GRID -# rlmax, drl -3.00 0.01 - diff --git a/conquest_tests.py b/testsuite/test_check_output.py similarity index 59% rename from conquest_tests.py rename to testsuite/test_check_output.py index e0ab1fd66..bd2392ff7 100644 --- a/conquest_tests.py +++ b/testsuite/test_check_output.py @@ -1,5 +1,6 @@ import numpy as np import os +import pytest import pathlib def read_conquest_out(path=".", filename="Conquest_out"): @@ -17,9 +18,9 @@ def read_conquest_out(path=".", filename="Conquest_out"): if line.find("Harris-Foulkes energy") >= 0: Results['Harris-Foulkes energy'] = float(line.split("=")[1].split()[0]) if line.find("Maximum force") >= 0: - Results['Maximum force'] = float(line.split(":")[2].split("(")[0]) + Results['Max force'] = float(line.split(":")[2].split("(")[0]) if line.find("Force Residual") >= 0: - Results['Force Residual'] = float(line.split(":")[2].split()[0]) + Results['Force residual'] = float(line.split(":")[2].split()[0]) if line.find("Total stress") >= 0: Results['Total stress'] = np.array(line.split(":")[2].split()[:-1], dtype=float) if line.find("Total polarisation") >= 0: @@ -54,14 +55,38 @@ def precision(key='_'): return 1e-4 +@pytest.fixture def testsuite_directory(): ''' Return path to testsuite ''' - return pathlib.Path().resolve() + return pathlib.Path(__file__).parent.resolve() -def test_conquest_out(test_dir, keys, testsuite_directory): - path = os.path.join(testsuite_directory, test_dir) - ref_results, test_results = results(path) - for key in keys: - np.testing.assert_allclose(ref_results[key], test_results[key], rtol = precision(key), verbose = True) +class TestClass: + @pytest.mark.parametrize("test_dir,keys", [ + [ + "test_001_bulk_Si_1proc_Diag", + ['Harris-Foulkes energy','Max force','Force residual','Total stress'] + ], + [ + "test_002_bulk_Si_1proc_OrderN", + ['Harris-Foulkes energy','Max force','Force residual','Total stress'] + ], + [ + "test_003_bulk_BTO_polarisation", + ['Harris-Foulkes energy','Max force','Force residual','Total polarisation'] + ], + [ + "test_004_isol_C2H4_4proc_PBE0CRI", + ["Harris-Foulkes energy"] + ], + [ + "test_005_isol_C2H4_4proc_PBE0GTO", + ["Harris-Foulkes energy"] + ] + ]) + def test_all(self, test_dir, keys, testsuite_directory): + path = os.path.join(testsuite_directory, test_dir) + ref_results, test_results = results(path) + for key in keys: + np.testing.assert_allclose(ref_results[key], test_results[key], rtol = precision(key), verbose = True) diff --git a/testsuite/tests.py b/testsuite/tests.py deleted file mode 100644 index 4819ddce6..000000000 --- a/testsuite/tests.py +++ /dev/null @@ -1,40 +0,0 @@ -import pathlib -import pytest -import os -import sys - -# Get the current script's directory -current_dir = os.path.dirname(os.path.abspath(__file__)) -# Get the parent directory by going one level up -parent_dir = os.path.dirname(current_dir) -# Add the parent directory to sys.path -sys.path.append(parent_dir) - -from conquest_tests import test_conquest_out - -class TestClass: - @pytest.mark.parametrize("test_dir,keys", [ - [ - "test_001_bulk_Si_1proc_Diag", - ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] - ], - [ - "test_002_bulk_Si_1proc_OrderN", - ['Harris-Foulkes energy','Maximum force','Force Residual','Total stress'] - ], - [ - "test_003_bulk_BTO_polarisation", - ['Harris-Foulkes energy','Maximum force','Force Residual','Total polarisation'] - ], - [ - "test_004_isol_C2H4_4proc_PBE0CRI", - ["Harris-Foulkes energy"] - ], - [ - "test_005_isol_C2H4_4proc_PBE0GTO", - ["Harris-Foulkes energy"] - ] - ]) - def test_all(self, test_dir, keys): - testsuite_directory = pathlib.Path().resolve() - test_conquest_out(test_dir, keys, testsuite_directory) \ No newline at end of file From d3c7333a3592e4795c026cf080fcd408cdb2050d Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 21 May 2024 14:56:59 +0100 Subject: [PATCH 161/249] Extract gto inner cal into subroutine and remove old GTO subroutine --- src/exx_kernel_default.f90 | 456 +++++++------------------------------ 1 file changed, 86 insertions(+), 370 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index ea11f4449..208a3e606 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -183,9 +183,6 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) real(double) :: t0,t1 integer :: maxsuppfuncs, nb_eris - ! - real(double) :: xyz_ghost(3), r_ghost - type(cq_timer) :: backtrace_timer integer :: backtrace_level ! @@ -823,7 +820,7 @@ end subroutine get_X_matrix !! SOURCE !! subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_kg, dv, & - multiplier, ncaddr, ncbeg, ia_nsup, ewald_charge, work_out_3d, work_in_3d, & + multiplier, ncaddr, ia_nsup, ewald_charge, work_out_3d, work_in_3d, & c, backup_eris, store_eris_ptr) use exx_poisson, only: exx_v_on_grid, exx_ewald_charge @@ -839,14 +836,14 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_ real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) integer, intent(in) :: nsf1, nsf2, nsf_kg ! The indices of the loops from which this function is called - integer, intent(in) :: ncbeg, ia_nsup + integer, intent(in) :: ncaddr, ia_nsup real(double), intent(in) :: nsf1_array(:,:,:,:), dv, multiplier real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) real(double), intent(inout) :: c(:) ! Backup eris parameters. Optional as they are only needed by eri function logical, intent(in) :: backup_eris real(double), pointer, intent(inout), OPTIONAL :: store_eris_ptr(:,:) - integer :: ncaddr, nsf3 + integer :: nsf3 real(double) :: exx_mat_elem work_out_3d = zero @@ -868,8 +865,6 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_ ! Ome_kj = work_out_3d * phi_k(:,:,:,nsf_kg) ! - ncaddr = ncbeg + ia_nsup * (nsf2 - 1) - ! do nsf3 = 1, ia_nsup ! ! Can we instead always store directly into store_eris_ptr(nsf2, nsf3)? @@ -889,6 +884,65 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_ end do ! nsf3 = 1, ia%nsup end subroutine cri_eri_inner_calculation ! + subroutine eri_gto_inner_calculation(ld, kg, jb, ia, nsf_ld, nsf_kg, nsf_jb, & + ncaddr, c, i_nt, j_nt, k_nt, l_nt, backup_eris, store_eris_ptr, & + filter_eris_ptr) + + use exx_poisson, only: exx_v_on_grid, exx_ewald_charge + + use exx_types, only: prim_atomic_data, neigh_atomic_data, p_ngauss, store_eris + + use GenBlas, only: dot + + use numbers, only: zero + + use exx_erigto, only: compute_eri_hoh + + implicit none + + type(neigh_atomic_data), intent(in) :: ld, kg, jb + type(prim_atomic_data), intent(in) :: ia + integer, intent(in) :: nsf_ld, nsf_jb, nsf_kg + integer, intent(in) :: ncaddr + real(double), intent(inout) :: c(:) + character(len=8), intent(inout) :: i_nt, j_nt, k_nt, l_nt + logical, intent(in) :: backup_eris + real(double), pointer, intent(inout) :: store_eris_ptr(:,:) + logical, pointer, intent(inout) :: filter_eris_ptr(:,:) + integer :: nsf_ia + real(double) :: exx_mat_elem + ! + do nsf_ia = 1, ia%nsup + ! + exx_mat_elem = zero + ! + if ( filter_eris_ptr( nsf_ia, nsf_jb ) ) then + ! + if ( abs(ia%xyz_ip(3)-kg%xyz_cv(3)) < ( ia%radi + kg%radi) & + .and. abs(jb%xyz_cv(3)-ld%xyz_cv(3)) < ( jb%radi + ld%radi) ) then + ! + call compute_eri_hoh( nsf_ia, nsf_jb, nsf_kg, nsf_ld, & + ia%spec, jb%spec, kg%spec, ld%spec, & + ia%xyz_ip, jb%xyz_cv, kg%xyz_cv, ld%xyz_cv,& + i_nt, j_nt, k_nt, l_nt,& + exx_mat_elem ) + ! + end if + end if + ! + if ( backup_eris ) then + ! + store_eris_ptr(nsf_ia, nsf_jb) = exx_mat_elem + ! + else + ! + c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + exx_mat_elem + ! + end if + ! + end do ! nsf_ia = 1, ia%nsup + end subroutine eri_gto_inner_calculation + ! !!****f* exx_kernel_default/m_kern_exx_cri * !! !! NAME @@ -1119,8 +1173,10 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & do nsf_kg = 1, kg%nsup do nsf_jb = 1, jb%nsup ! - call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf_kg, nsf_jb, nsf_kg, dv, 1.0d0, & - ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & + ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) + ! + call cri_eri_inner_calculation(Phy_k, phi_i, Ome_kj, nsf_kg, nsf_jb, nsf_kg, dv, & + 1.0d0, ncaddr, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & .false.) ! end do ! nsf_ld = 1, jb%nsup @@ -1168,6 +1224,9 @@ end subroutine m_kern_exx_cri !! m_kern_exx_eri !! !! PURPOSE + !! Compute EXX matrix using GTO-ERI engine. For now + !! default is the Taketa, Huzinaga, and O-ohata (HOH) + !! approach as given in exx_erigto module !! !! INPUTS !! @@ -1182,8 +1241,8 @@ end subroutine m_kern_exx_cri !! SOURCE !! subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, b, c, ahalo, chalo, & - at, mx_absb, mx_part, lenb, lenc, backup_eris, is_gto ) + ibpart, ibseq, b, c, ahalo, chalo, at, mx_absb, mx_part, & + lenb, lenc, backup_eris, is_gto ) use numbers, only: zero use matrix_module, only: matrix_halo, matrix_trans @@ -1207,7 +1266,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & use exx_poisson,only: exx_v_on_grid, exx_ewald_charge ! ! m_kern_exx_eri_gto imports - use exx_types, only: sum_eri_gto use exx_erigto, only: compute_eri_hoh ! implicit none @@ -1239,18 +1297,18 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! real(double), dimension(3) :: xyz_zero = zero ! - real(double) :: dr,dv,K_val + real(double) :: dv,K_val ! ! We allocate pointers here to point at 1D arrays later and allow contiguous access when passing to BLAS dot later real(double), pointer :: phi_i(:,:,:,:), Ome_kj(:,:,:), store_eris_ptr(:,:) + logical, pointer :: filter_eris_ptr(:,:) ! type(prim_atomic_data) :: ia !i_alpha type(neigh_atomic_data) :: jb !j_beta type(neigh_atomic_data) :: kg !k_gamma type(neigh_atomic_data) :: ld !l_delta ! - integer :: maxsuppfuncs - integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb, count + integer :: nsf_kg, nsf_ld, nsf_jb, count ! logical :: should_allocate ! @@ -1347,7 +1405,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_halodat(jb,kg,jseq,chalo%i_hbeg(jpart), & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & 'j',.true.,unit_exx_debug) - ! ! <-- Missing throwing Error2 + ! if ( should_allocate ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') ! if (.not. is_gto) call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & @@ -1359,12 +1417,14 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ! Point at the next block of eris to store and update counter store_eris_ptr(1:ia%nsup, 1:jb%nsup) => eris(kpart)%store_eris(count+1:count + (jb%nsup * ia%nsup)) + filter_eris_ptr(1:ia%nsup, 1:jb%nsup) => eris(kpart)%filter_eris(count+1:count + (jb%nsup * ia%nsup)) count = count + (jb%nsup * ia%nsup) ! !$omp parallel default(none) reduction(+: c) & - !$omp shared(nsf_kg,nsf_ld,jb,ncbeg,ia,phi_k,phi_j,phi_l,phi_i,extent,dv,eris,K_val,backup_eris, & - !$omp phi_i_1d_buffer,kpart,store_eris_ptr) & - !$omp private(nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj,ncaddr) + !$omp shared(ld, kg, jb, ia, nsf_kg,nsf_ld,ncbeg,phi_k,phi_j,phi_l,phi_i,extent,dv,eris,K_val, & + !$omp backup_eris, phi_i_1d_buffer,kpart,store_eris_ptr,filter_eris_ptr,is_gto) & + !$omp private(nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj,ncaddr,i_nt, & + !$omp j_nt,k_nt,l_nt) ! ! TODO include bounds in Ome_kj_1d_buffer and store_eris Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer @@ -1374,55 +1434,14 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) ! if (is_gto) then - - ia_loop: do nsf_ia = 1, ia%nsup - ! - exx_mat_elem = zero - ! - if ( eris(kpart)%filter_eris( count ) ) then - ! - if ( abs(ia%xyz_ip(3)-kg%xyz_cv(3)) < ( ia%radi + kg%radi) & - .and. abs(jb%xyz_cv(3)-ld%xyz_cv(3)) < ( jb%radi + ld%radi) ) then - ! - call compute_eri_hoh( nsf_ia, nsf_jb, nsf_kg, nsf_ld, & - ia%spec, jb%spec, kg%spec, ld%spec, & - ia%xyz_ip, jb%xyz_cv, kg%xyz_cv, ld%xyz_cv,& - i_nt, j_nt, k_nt, l_nt,& - exx_mat_elem ) - ! - end if - end if - ! - if (exx_debug) then - sum_eri_gto = sum_eri_gto + exx_mat_elem - - write(unit_eri_debug,10) count, exx_mat_elem, & - '[',ia%ip, kg%global_num,'|',ld%global_num, jb%global_num,']', & - '(',nsf_ia,nsf_kg, '|',nsf_ld,nsf_jb, ')' , & - '[',ia%name,kg%name,'|',ld%name,jb%name,']' , & - '(',i_nt,k_nt,'|',l_nt,j_nt,')', & - ia%xyz_ip(3), kg%xyz_cv(3), ld%xyz_cv(3), jb%xyz_cv(3), & - ia%xyz_ip(1), kg%xyz_cv(1), ld%xyz_cv(1), jb%xyz_cv(1),& - ia%xyz_ip(2), kg%xyz_cv(2), ld%xyz_cv(2), jb%xyz_cv(2),& - sum_eri_gto - end if - ! - if ( backup_eris ) then - ! - eris(kpart)%store_eris( count ) = exx_mat_elem - ! - else - c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + exx_mat_elem - end if - ! - count = count + 1 - ! - end do ia_loop - + ! + call eri_gto_inner_calculation(ld, kg, jb, ia, nsf_ld, nsf_kg, nsf_jb, ncaddr, c, i_nt, & + j_nt, k_nt, l_nt, backup_eris, store_eris_ptr, filter_eris_ptr) + ! else ! call cri_eri_inner_calculation(phi_l, phi_i, Ome_kj, nsf_ld, nsf_jb, nsf_kg, dv, K_val, & - ncaddr, ncbeg, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & + ncaddr, ia%nsup, ewald_charge, work_out_3d, work_in_3d, c, & backup_eris, store_eris_ptr) ! end if @@ -1478,309 +1497,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & return end subroutine m_kern_exx_eri ! - !!****f* exx_kernel_default/m_kern_exx_gto * - !! - !! NAME - !! m_kern_exx_gto - !! - !! PURPOSE - !! Compute EXX matrix using GTO-ERI engine. For now - !! default is the Taketa, Huzinaga, and O-ohata (HOH) - !! approach as given in exx_erigto module - !! - !! INPUTS - !! - !! AUTHOR - !! L.A.Truflandier - !! - !! CREATION DATE - !! 2021/01/27 - !! - !! MODIFICATION HISTORY - !! - !! SOURCE - !! - subroutine m_kern_exx_eri_gto(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & - ibpart, ibseq, b, c, ahalo, chalo, & - at, mx_absb, mx_part, lenb, lenc, backup_eris ) - - use numbers, only: zero - use matrix_module, only: matrix_halo, matrix_trans - ! - use primary_module, only: bundle - use cover_module, only: BCS_parts - ! - use exx_evalpao, only: exx_phi_on_grid - ! - use exx_evalgto, only: exx_gto_on_grid_prim - ! - use exx_types, only: prim_atomic_data, neigh_atomic_data,eris, & - p_ngauss,unit_exx_debug, unit_eri_debug, sum_eri_gto - ! - !use exx_memory, only: exx_mem_alloc - ! - use exx_module, only: get_halodat, get_iprimdat - ! - !use exx_poisson,only: exx_v_on_grid, exx_ewald_charge ! <-- Missing exx_v_on_grid - ! - ! Not shared with m_kern_exx_eri - use exx_types, only: sum_eri_gto ! <-- sum_eri_gto is not in m_kern_exx_eri - use exx_erigto, only: compute_eri_hoh ! <-- compute_eri_hoh is not in m_kern_exx_eri - ! - implicit none - - ! Passed variables - type(matrix_halo), intent(in) :: ahalo, chalo - type(matrix_trans), intent(in) :: at - integer, intent(in) :: mx_absb, mx_part, lenb, lenc - integer, intent(in) :: kpart, k_off - real(double), intent(in) :: b(lenb) - real(double), intent(inout) :: c(lenc) - logical, intent(in) :: backup_eris - ! - ! Remote indices - integer(integ), intent(in) :: ib_nd_acc(mx_part) - integer(integ), intent(in) :: ibaddr(mx_part) - integer(integ), intent(in) :: nbnab(mx_part) - integer(integ), intent(in) :: ibpart(mx_part*mx_absb) - integer(integ), intent(in) :: ibseq(mx_part*mx_absb) - ! - ! Local variables - integer :: jbnab2ch(mx_absb) ! Automatic array - integer :: nbkbeg, k, k_in_part, k_in_halo, j, jpart, jseq - integer :: i, i_in_prim, icad, nbbeg, j_in_halo, ncbeg - integer :: nb_nd_kbeg - integer :: nbaddr, ncaddr - integer :: l, lseq, lpart - integer :: np, ni - ! - ! - type(prim_atomic_data) :: ia ! i_alpha - type(neigh_atomic_data) :: jb ! j_beta - type(neigh_atomic_data) :: kg ! k_gamma - type(neigh_atomic_data) :: ld ! l_delta - ! ! <-- Missing maxsuppfuncs - integer :: nsf_kg, nsf_ld, nsf_ia, nsf_jb - ! GTO - character(len=8) :: i_nt, j_nt, k_nt, l_nt - real(double) :: xi, xj, xk, xl - real(double) :: yi, yj, yk, yl - real(double) :: zi, zj, zk, zl - - real(double) :: K_val,eri_gto - integer :: count - ! - count = 1 - ! -!!$ -!!$ ****[ k loop ]**** -!!$ - k_loop: do k = 1, ahalo%nh_part(kpart) - ! - k_in_halo = ahalo%j_beg(kpart) + k - 1 - k_in_part = ahalo%j_seq(k_in_halo) - nbkbeg = ibaddr (k_in_part) - nb_nd_kbeg = ib_nd_acc (k_in_part) - call get_halodat(kg,kg,k_in_part,ahalo%i_hbeg(ahalo%lab_hcover(kpart)), & - ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug) - ! - xk = kg%xyz_cv(1) - yk = kg%xyz_cv(2) - zk = kg%xyz_cv(3) - ! - jbnab2ch = 0 - do j = 1, nbnab(k_in_part) - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq (nbkbeg+j-1) - jbnab2ch(j) = chalo%i_halo(chalo%i_hbeg(jpart)+jseq-1) - end do - ! - nbbeg = nb_nd_kbeg - ! -!!$ -!!$ ****[ l do loop ]**** -!!$ - l_loop: do l = 1, nbnab(k_in_part) - lpart = ibpart(nbkbeg+l-1) + k_off - lseq = ibseq (nbkbeg+l-1) - call get_halodat(ld,kg,lseq,chalo%i_hbeg(lpart), & - BCS_parts%lab_cell(BCS_parts%inv_lab_cover(lpart)), & - 'l',.true.,unit_exx_debug) - ! - xl = ld%xyz_cv(1) - yl = ld%xyz_cv(2) - zl = ld%xyz_cv(3) - ! - ld_loop: do nsf_ld = 1, ld%nsup - ! - nbaddr = nbbeg + kg%nsup * (nsf_ld - 1) - ! - kg_loop: do nsf_kg = 1, kg%nsup - ! - K_val = b(nbaddr+nsf_kg-1) -!!$ -!!$ ****[ i loop ]**** -!!$ - i_loop: do i = 1, at%n_hnab(k_in_halo) - i_in_prim = at%i_prim(at%i_beg(k_in_halo)+i-1) - ni = bundle%iprim_seq (i_in_prim) - np = bundle%iprim_part(i_in_prim) - icad = (i_in_prim - 1) * chalo%ni_in_halo - ! - call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) - ! - xi = ia%xyz_ip(1) - yi = ia%xyz_ip(2) - zi = ia%xyz_ip(3) - ! -!!$ -!!$ ****[ j loop ]**** -!!$ - j_loop: do j = 1, nbnab(k_in_part) - j_in_halo = jbnab2ch(j) - ! - if ( j_in_halo /= 0 ) then - ! - ncbeg = chalo%i_h2d(icad + j_in_halo) - ! - if ( ncbeg /= 0 ) then - jpart = ibpart(nbkbeg+j-1) + k_off - jseq = ibseq (nbkbeg+j-1) - ! - call get_halodat(jb,kg,jseq,chalo%i_hbeg(jpart), & - BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & - 'j',.true.,unit_exx_debug) - ! - xj = jb%xyz_cv(1) - yj = jb%xyz_cv(2) - zj = jb%xyz_cv(3) - ! - jb_loop: do nsf_jb = 1, jb%nsup - ! - ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) - ! ! <-- Missing calls to exx_ewald_charge and exx_v_on_grid - !call start_timer(tmr_std_exx_poisson) - !work_out_3d = zero - !work_in_3d = phi_l(:,:,:,nsf_ld)*phi_j(:,:,:,nsf_jb) - ! - !if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then - ! call exx_ewald_charge(work_in_3d,extent,dv,ewald_charge) - ! work_in_3d = work_in_3d - ewald_rho*ewald_charge - !end if - ! - !call exx_v_on_grid(inode,extent,work_in_3d,work_out_3d,r_int, & - ! exx_psolver,exx_pscheme,pulay_radius,p_omega,p_ngauss,p_gauss,& - ! w_gauss,reckernel_3d) - ! - !if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then - ! work_out_3d = work_out_3d + ewald_pot*ewald_charge - !end if - ! - !call stop_timer(tmr_std_exx_poisson,.true.) - - ia_loop: do nsf_ia = 1, ia%nsup - ! - exx_mat_elem = zero - ! - if ( eris(kpart)%filter_eris( count ) ) then - ! - if ( abs(ia%xyz_ip(3)-kg%xyz_cv(3)) < ( ia%radi + kg%radi) & - .and. abs(jb%xyz_cv(3)-ld%xyz_cv(3)) < ( jb%radi + ld%radi) ) then - ! - call compute_eri_hoh( nsf_ia, nsf_jb, nsf_kg, nsf_ld, & - ia%spec, jb%spec, kg%spec, ld%spec, & - ia%xyz_ip, jb%xyz_cv, kg%xyz_cv, ld%xyz_cv,& - i_nt, j_nt, k_nt, l_nt,& - exx_mat_elem ) - ! - else - ! - eri_gto = 0.0d0 - ! - end if - end if - ! - if (exx_debug) then - sum_eri_gto = sum_eri_gto + exx_mat_elem - - sum_eri_gto = sum_eri_gto + eri_gto - - write(unit_eri_debug,10) count, eri_gto, & - '[',ia%ip, kg%global_num,'|',ld%global_num, jb%global_num,']', & - '(',nsf_ia,nsf_kg, '|',nsf_ld,nsf_jb, ')' , & - '[',ia%name,kg%name,'|',ld%name,jb%name,']' , & - '(',i_nt,k_nt,'|',l_nt,j_nt,')', & - ia%xyz_ip(3), kg%xyz_cv(3), ld%xyz_cv(3), jb%xyz_cv(3), & - ia%xyz_ip(1), kg%xyz_cv(1), ld%xyz_cv(1), jb%xyz_cv(1),& - ia%xyz_ip(2), kg%xyz_cv(2), ld%xyz_cv(2), jb%xyz_cv(2),& - sum_eri_gto - ! - end if - ! - if ( backup_eris ) then - ! - eris(kpart)%store_eris( count ) = exx_mat_elem ! <-- eri_gto instead of exx_mat_elem - ! - else - c(ncaddr + nsf_ia - 1) = c(ncaddr + nsf_ia - 1) + exx_mat_elem ! <-- eri_gto instead of exx_mat_elem - ! - end if - ! - count = count + 1 - ! - end do ia_loop - ! - end do jb_loop - ! - end if - ! - end if - ! - !if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') - ! -!!$ -!!$ ****[ j end loop ]**** -!!$ - ! - end do j_loop - ! - !if ( exx_alloc ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i','dealloc') - ! -!!$ -!!$ ****[ i end loop ]**** -!!$ - ! - end do i_loop - ! - end do kg_loop - ! - end do ld_loop - ! - !if ( exx_alloc ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','dealloc') - ! -!!$ -!!$ ****[ l end loop ]**** -!!$ - ! - end do l_loop - ! - nbbeg = nbbeg + ld%nsup*kg%nsup - ! - !if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','dealloc') - ! -!!$ -!!$ ****[ k end loop ]**** -!!$ - ! - end do k_loop - ! - ! -!10 format(I8,X,2F16.10,X,A,2I4,A,2I4,A,4X,A,2I4,A,2I4,A,A,2A4,A,2A4,A,X,8F12.6) -10 format(I8,X,1F16.10,X,A,2I4,A,2I4,A,4X,A,2I4,A,2I4,A,A,2A4,A,2A4,A,X,A,2A8,A,2A8,A,X,16F12.6) - - return - end subroutine m_kern_exx_eri_gto - ! !!****f* exx_kernel_default/m_kern_exx_dummy * !! !! NAME @@ -2169,7 +1885,7 @@ subroutine plot1d_obj(obj_on_grid,extent,r_int,unit,filename) ! << Local variables >> real(double) :: h - integer :: i, ngrid + integer :: i h = r_int/real(extent,double) From 19111d43a3f8a7ac0e9011048c153721c7bc0644 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 22 May 2024 10:05:21 +0100 Subject: [PATCH 162/249] Fix exx timers in reframe test --- benchmarks/reframe/exx_runonly.py | 22 +++++++--------------- 1 file changed, 7 insertions(+), 15 deletions(-) diff --git a/benchmarks/reframe/exx_runonly.py b/benchmarks/reframe/exx_runonly.py index 1b3422f9e..f028c725f 100644 --- a/benchmarks/reframe/exx_runonly.py +++ b/benchmarks/reframe/exx_runonly.py @@ -41,39 +41,31 @@ def validate_solution(self): def extract_runtime_perf(self): return sn.extractsingle(r'Total run time was:\s+(\S+)\s+seconds', self.stdout, 1, float) - @performance_function('s', perf_key='exx_exx_setup_runtime') + @performance_function('s', perf_key='exx_setup_runtime') def extract_exx_setup_runtime_perf(self): return sn.extractsingle(r'Time spent in exx_setup\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) - @performance_function('s', perf_key='exx_exx_fetch_runtime') + @performance_function('s', perf_key='exx_fetch_runtime') def extract_exx_fetch_runtime_perf(self): return sn.extractsingle(r'Time spent in exx_fetch\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) - @performance_function('s', perf_key='exx_exx_evalpao_runtime') + @performance_function('s', perf_key='exx_evalpao_runtime') def extract_exx_evalpao_runtime_perf(self): return sn.extractsingle(r'Time spent in exx_evalpao\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) - @performance_function('s', perf_key='exx_exx_poisson_runtime') - def extract_exx_poisson_runtime_perf(self): - return sn.extractsingle(r'Time spent in exx_poisson\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) - - @performance_function('s', perf_key='exx_exx_accumul_runtime') - def extract_exx_accumul_runtime_perf(self): - return sn.extractsingle(r'Time spent in exx_accumul\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) - - @performance_function('s', perf_key='exx_exx_allocat_runtime') + @performance_function('s', perf_key='exx_allocat_runtime') def extract_exx_allocat_runtime_perf(self): return sn.extractsingle(r'Time spent in exx_allocat\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) - @performance_function('s', perf_key='exx_exx_dealloc_runtime') + @performance_function('s', perf_key='exx_dealloc_runtime') def extract_exx_dealloc_runtime_perf(self): return sn.extractsingle(r'Time spent in exx_dealloc\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) - @performance_function('s', perf_key='exx_exx_kernel_runtime') + @performance_function('s', perf_key='exx_kernel_runtime') def extract_exx_kernel_runtime_perf(self): return sn.extractsingle(r'Time spent in exx_kernel\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) - @performance_function('s', perf_key='exx_exx_total_runtime') + @performance_function('s', perf_key='exx_total_runtime') def extract_exx_total_runtime_perf(self): return sn.extractsingle(r'Time spent in exx_total\s+time:\s+=\s+(\S+)\ss', self.stdout, 1, float) From 7b10ae5587d0b1aeedc4e35ed673a8b5acc95e77 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 22 May 2024 10:32:34 +0100 Subject: [PATCH 163/249] Rename myriad system make file and ignore folders wihtin benchmarks --- .gitignore | 5 ++++- .../{system.myriad.ucl.ac.uk.make => system.myriad.make} | 0 2 files changed, 4 insertions(+), 1 deletion(-) rename src/system/{system.myriad.ucl.ac.uk.make => system.myriad.make} (100%) diff --git a/.gitignore b/.gitignore index 5e147fff1..29cd389b1 100644 --- a/.gitignore +++ b/.gitignore @@ -1,4 +1,7 @@ bin/* deps.obj.inc *~ -src/system/system.make \ No newline at end of file +src/system/system.make + +# Ignore folders within each benchmark but not files +benchmarks/*/**/ diff --git a/src/system/system.myriad.ucl.ac.uk.make b/src/system/system.myriad.make similarity index 100% rename from src/system/system.myriad.ucl.ac.uk.make rename to src/system/system.myriad.make From b56a72aed822b1a06c4c1e5e782e645409f82e01 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 22 May 2024 14:15:15 +0100 Subject: [PATCH 164/249] Add other EXX benchmarks to reframe test --- benchmarks/reframe/exx_runonly.py | 113 ++++++++++++++++++++++++++++-- 1 file changed, 107 insertions(+), 6 deletions(-) diff --git a/benchmarks/reframe/exx_runonly.py b/benchmarks/reframe/exx_runonly.py index f028c725f..08240b927 100644 --- a/benchmarks/reframe/exx_runonly.py +++ b/benchmarks/reframe/exx_runonly.py @@ -73,6 +73,76 @@ def extract_exx_total_runtime_perf(self): def extract_memory_perf(self): return sn.extractsingle(r'Max total mem use is\s+(\S+)\s+MB', self.stdout, 1, float) +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_2(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2"} + num_tasks = 2 + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/C_PBE_DZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/H_PBE_DZP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_4(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4"} + num_tasks = 2 + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/C_PBE_DZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/H_PBE_DZP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_6(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6"} + num_tasks = 2 + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0_4_SCF(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF"} + num_tasks = 2 + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0_6(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6"} + num_tasks = 2 + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/C_PBE_TZTP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/H_PBE_TZTP_CQ.ion .") + @rfm.simple_test class test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0_4_SCF(ConquestBaseBenchmark): @@ -88,18 +158,49 @@ def get_input(self): self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion .") @rfm.simple_test -class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_2(ConquestBaseBenchmark): +class test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF(ConquestBaseBenchmark): - tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2"} + tags = {"test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF"} num_tasks = 2 num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') def get_input(self): - self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/C_PBE_DZP_CQ.ion .") - self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_coord .") - self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/Conquest_input .") - self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2/H_PBE_DZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto .") + +@rfm.simple_test +class test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0_6(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6"} + num_tasks = 2 + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/C_PBE_DZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/H_PBE_DZP_CQ.ion .") + +@rfm.simple_test +class test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0_6(ConquestBaseBenchmark): + + tags = {"test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6"} + num_tasks = 2 + num_cpus_per_task_param = parameter([1,2,4,8]) + + @run_before('run') + def get_input(self): + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/C_PBE_SZP_CQ.ion .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_coord .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input .") + self.prerun_cmds.append(f"cp {self.conquest_base_dir}/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/H_PBE_SZP_CQ.ion .") + # @rfm.simple_test # class Water64(ConquestBaseBenchmark): From 41a6879b7b0cf97548e814b087c89229541095f6 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 22 May 2024 14:16:36 +0100 Subject: [PATCH 165/249] Remove comments and bring logical out of loops --- src/exx_kernel_default.f90 | 86 ++++++++++---------------------------- 1 file changed, 22 insertions(+), 64 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 208a3e606..dd58cd7ac 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -140,11 +140,6 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! use input_module, only: fdf_boolean ! - !**** ISF Poisson solver Will be available in the forthcoming version - !use Poisson_Solver, only: createBeylkin - !use exx_types, only: grid_spacing - !use exx_types, only: isf_order, ngrid - ! implicit none integer, intent(in), optional :: level @@ -188,9 +183,6 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! !============================================================================================================== - !open(200) - - !****lat<$ if ( present(level) ) backtrace_level = level+1 if ( .not. present(level) ) backtrace_level = -10 @@ -215,13 +207,8 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! else - !inquire(file=filename3, exist=exist) - !if ( exist ) then open(unit_timers_write,file=file_exx_timers,status='old', position='append') open(unit_memory_write,file=file_exx_memory,status='old', position='append') - !else - ! open(unit_timers_write,file=filename3,status='new') - !end if end if else unit_timers_write = 6 @@ -251,18 +238,6 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) open(unit_eri_filter_debug,file=file_eri_filter_debug,status='old', position='append') ! end if - - !call io_assign(unit_eri_debug) - !call get_file_name('eri_debug',numprocs,inode,file_eri_debug) - !inquire(file=filename6, exist=exist) - !if ( exist ) then - ! open(unit_eri_debug,file=filename6,status='old', position='append') - !else - !open(unit_eri_debug,file=file_eri_debug) - !end if - ! - !call exx_write_head(unit_exx_debug,inode,bundle%groups_on_node) - !call exx_global_write() ! end if ! @@ -290,9 +265,6 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) - !call plot1d_obj(ewald_rho,extent,r_int,123,'ewald_rho.dat') - !call plot1d_obj(ewald_pot,extent,r_int,123,'ewald_pot.dat') - case('pulay') call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & p_omega,p_ngauss,p_gauss,w_gauss,reckernel_3d) @@ -305,9 +277,6 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) call cq_abort('EXX Gaussian representation if 1/r for solving & &the Poisson equation & &is currently under testing...') - !call createBeylkin(p_gauss,w_gauss,r_int) - !call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & - ! p_omega,p_ngauss,p_gauss,w_gauss) case default call exx_scal_rho_3d(inode,extent,r_int,exx_pscheme,pulay_radius, & @@ -318,18 +287,9 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) else if (exx_psolver == 'isf') then call cq_abort('EXX with ISF Poisson solver disabled') ! - !call exx_mem_alloc(extent,0,0,'isf_rho','alloc') - !call createKernel('F',ngrid,ngrid,ngrid,grid_spacing,grid_spacing,grid_spacing,isf_order,& - ! 0,1,kernel) - end if call stop_timer(tmr_std_exx_setup,.true.) ! - !DRB! Zero matrix - spin polarised possible - fix this later ? - !DRB! Where is matX allocated ? immi - !call matrix_scale(zero, matX(1)) - ! - ! if ( .not. exx_alloc ) then ! if ( scheme > 0 ) then @@ -449,8 +409,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat( exxspin )%mx_abs) then call cq_abort('mat_mult: error pointing to part_array ',kpart) end if - ! Create ibpart_rem - + call start_timer(tmr_std_exx_comms) call end_part_comms(myid,n_cont,nbnab_rem,ibind_rem,npxyz_rem,& ibpart_rem,ncover_yz,mult(S_X_SX)%gcs%ncoverz) @@ -886,7 +845,7 @@ end subroutine cri_eri_inner_calculation ! subroutine eri_gto_inner_calculation(ld, kg, jb, ia, nsf_ld, nsf_kg, nsf_jb, & ncaddr, c, i_nt, j_nt, k_nt, l_nt, backup_eris, store_eris_ptr, & - filter_eris_ptr) + filter_eris_ptr, should_compute_eri_hoh) use exx_poisson, only: exx_v_on_grid, exx_ewald_charge @@ -906,7 +865,7 @@ subroutine eri_gto_inner_calculation(ld, kg, jb, ia, nsf_ld, nsf_kg, nsf_jb, & integer, intent(in) :: ncaddr real(double), intent(inout) :: c(:) character(len=8), intent(inout) :: i_nt, j_nt, k_nt, l_nt - logical, intent(in) :: backup_eris + logical, intent(in) :: backup_eris, should_compute_eri_hoh real(double), pointer, intent(inout) :: store_eris_ptr(:,:) logical, pointer, intent(inout) :: filter_eris_ptr(:,:) integer :: nsf_ia @@ -916,18 +875,14 @@ subroutine eri_gto_inner_calculation(ld, kg, jb, ia, nsf_ld, nsf_kg, nsf_jb, & ! exx_mat_elem = zero ! - if ( filter_eris_ptr( nsf_ia, nsf_jb ) ) then + if ( should_compute_eri_hoh .and. filter_eris_ptr( nsf_ia, nsf_jb ) ) then + ! + call compute_eri_hoh( nsf_ia, nsf_jb, nsf_kg, nsf_ld, & + ia%spec, jb%spec, kg%spec, ld%spec, & + ia%xyz_ip, jb%xyz_cv, kg%xyz_cv, ld%xyz_cv,& + i_nt, j_nt, k_nt, l_nt,& + exx_mat_elem ) ! - if ( abs(ia%xyz_ip(3)-kg%xyz_cv(3)) < ( ia%radi + kg%radi) & - .and. abs(jb%xyz_cv(3)-ld%xyz_cv(3)) < ( jb%radi + ld%radi) ) then - ! - call compute_eri_hoh( nsf_ia, nsf_jb, nsf_kg, nsf_ld, & - ia%spec, jb%spec, kg%spec, ld%spec, & - ia%xyz_ip, jb%xyz_cv, kg%xyz_cv, ld%xyz_cv,& - i_nt, j_nt, k_nt, l_nt,& - exx_mat_elem ) - ! - end if end if ! if ( backup_eris ) then @@ -1310,7 +1265,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! integer :: nsf_kg, nsf_ld, nsf_jb, count ! - logical :: should_allocate + logical :: should_allocate, should_compute_eri_hoh ! ! m_kern_exx_eri_gto variables character(len=8) :: i_nt, j_nt, k_nt, l_nt @@ -1420,13 +1375,16 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & filter_eris_ptr(1:ia%nsup, 1:jb%nsup) => eris(kpart)%filter_eris(count+1:count + (jb%nsup * ia%nsup)) count = count + (jb%nsup * ia%nsup) ! - !$omp parallel default(none) reduction(+: c) & - !$omp shared(ld, kg, jb, ia, nsf_kg,nsf_ld,ncbeg,phi_k,phi_j,phi_l,phi_i,extent,dv,eris,K_val, & - !$omp backup_eris, phi_i_1d_buffer,kpart,store_eris_ptr,filter_eris_ptr,is_gto) & - !$omp private(nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj,ncaddr,i_nt, & - !$omp j_nt,k_nt,l_nt) + should_compute_eri_hoh = abs(ia%xyz_ip(3)-kg%xyz_cv(3)) < ( ia%radi + kg%radi) & + .and. abs(jb%xyz_cv(3)-ld%xyz_cv(3)) < ( jb%radi + ld%radi) + ! + !$omp parallel default(none) reduction(+: c) & + !$omp shared(ld,kg,jb,ia,nsf_kg,nsf_ld,ncbeg,phi_k,phi_j,phi_l,phi_i,extent,dv,eris,K_val, & + !$omp backup_eris,phi_i_1d_buffer,kpart,store_eris_ptr,filter_eris_ptr,is_gto, & + !$omp should_compute_eri_hoh) & + !$omp private(nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj,ncaddr, & + !$omp i_nt,j_nt,k_nt,l_nt) ! - ! TODO include bounds in Ome_kj_1d_buffer and store_eris Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer !$omp do schedule(runtime) jb_loop: do nsf_jb = 1, jb%nsup @@ -1435,8 +1393,8 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if (is_gto) then ! - call eri_gto_inner_calculation(ld, kg, jb, ia, nsf_ld, nsf_kg, nsf_jb, ncaddr, c, i_nt, & - j_nt, k_nt, l_nt, backup_eris, store_eris_ptr, filter_eris_ptr) + call eri_gto_inner_calculation(ld, kg, jb, ia, nsf_ld, nsf_kg, nsf_jb, ncaddr, c, i_nt, j_nt, & + k_nt, l_nt, backup_eris, store_eris_ptr, filter_eris_ptr, should_compute_eri_hoh) ! else ! From 58067c6567690fd9622bbfea51a74682821a072d Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 22 May 2024 14:27:31 +0100 Subject: [PATCH 166/249] Adding reframe tests for 2, 4 and 8 MPI ranks --- benchmarks/reframe/exx_runonly.py | 21 +++++++++++---------- 1 file changed, 11 insertions(+), 10 deletions(-) diff --git a/benchmarks/reframe/exx_runonly.py b/benchmarks/reframe/exx_runonly.py index 08240b927..560ed2dee 100644 --- a/benchmarks/reframe/exx_runonly.py +++ b/benchmarks/reframe/exx_runonly.py @@ -20,6 +20,7 @@ class ConquestBaseBenchmark(rfm.RunOnlyRegressionTest): @run_after('setup') def setup_variables(self): self.executable = f"{self.conquest_base_dir}/bin/Conquest" + self.num_tasks = self.num_tasks_param self.num_cpus_per_task = self.num_cpus_per_task_param self.env_vars['OMP_NUM_THREADS'] = f'{self.num_cpus_per_task}' self.env_vars['OMP_STACKSIZE'] = '100M' @@ -77,7 +78,7 @@ def extract_memory_perf(self): class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_2(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2"} - num_tasks = 2 + num_tasks_param = parameter([2,4,8]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -91,7 +92,7 @@ def get_input(self): class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_4(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4"} - num_tasks = 2 + num_tasks_param = parameter([2,4,8]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -105,7 +106,7 @@ def get_input(self): class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_6(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6"} - num_tasks = 2 + num_tasks_param = parameter([2,4,8]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -119,7 +120,7 @@ def get_input(self): class test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0_4_SCF(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF"} - num_tasks = 2 + num_tasks_param = parameter([2,4,8]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -133,7 +134,7 @@ def get_input(self): class test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0_6(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6"} - num_tasks = 2 + num_tasks_param = parameter([2,4,8]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -147,7 +148,7 @@ def get_input(self): class test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0_4_SCF(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF"} - num_tasks = 2 + num_tasks_param = parameter([2,4,8]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -161,7 +162,7 @@ def get_input(self): class test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF"} - num_tasks = 2 + num_tasks_param = parameter([2,4,8]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -177,7 +178,7 @@ def get_input(self): class test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0_6(ConquestBaseBenchmark): tags = {"test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6"} - num_tasks = 2 + num_tasks_param = parameter([2,4,8]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -191,7 +192,7 @@ def get_input(self): class test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0_6(ConquestBaseBenchmark): tags = {"test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6"} - num_tasks = 2 + num_tasks_param = parameter([2,4,8]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -206,7 +207,7 @@ def get_input(self): # class Water64(ConquestBaseBenchmark): # tags = {"water64"} -# num_tasks = 8 +# num_tasks_param = 8 # num_cpus_per_task = 4 # @run_before('run') From f6243537c501446575cca0c98be218f6d9f66daa Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 22 May 2024 17:26:04 +0100 Subject: [PATCH 167/249] Write output to stdout for all test_EXX benchmarks for reframe --- .../Conquest_input | 5 ++++- .../Conquest_input | 5 ++++- .../Conquest_input | 3 +++ .../Conquest_input | 6 ++++-- .../Conquest_input | 3 +++ .../Conquest_input | 6 ++++-- .../Conquest_input | 6 ++++-- 7 files changed, 26 insertions(+), 8 deletions(-) diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input index 94f3eb10e..527520629 100644 --- a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4/Conquest_input @@ -1,7 +1,10 @@ IO.Title isolated C2H4 with PBE0 IO.Coordinates Conquest_coord IO.FractionalCoordinates T -IO.Iprint 1 +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T ## General Parameters General.NumberOfSpecies 2 diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input index 8367a965b..24efb8f65 100644 --- a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6/Conquest_input @@ -1,7 +1,10 @@ IO.Title isolated C2H4 with PBE0 IO.Coordinates Conquest_coord IO.FractionalCoordinates T -IO.Iprint 1 +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T ## General Parameters General.NumberOfSpecies 2 diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input index 519c31b4d..9e5e895b0 100644 --- a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF/Conquest_input @@ -2,6 +2,9 @@ IO.Title isolated C2H4 with PBE0 IO.Coordinates Conquest_coord IO.FractionalCoordinates T IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T ## General Parameters General.NumberOfSpecies 2 diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input index 2e4d41680..d77804198 100644 --- a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6/Conquest_input @@ -1,8 +1,10 @@ IO.Title isolated C2H4 with PBE0 IO.Coordinates Conquest_coord IO.FractionalCoordinates T -IO.Iprint 1 -IO.WriteOutToFile T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T ## General Parameters General.NumberOfSpecies 2 diff --git a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input index 64e5a742f..f33481174 100644 --- a/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input +++ b/benchmarks/test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input @@ -2,6 +2,9 @@ IO.Title isolated C2H4 with PBE0 IO.Coordinates Conquest_coord IO.FractionalCoordinates T IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T ## General Parameters General.NumberOfSpecies 2 diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input index 3d4d663b9..a311402ec 100644 --- a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6/Conquest_input @@ -1,8 +1,10 @@ IO.Title isolated C6H6 with PBE0 IO.Coordinates Conquest_coord IO.FractionalCoordinates T -IO.Iprint 1 -IO.WriteOutToFile T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T ## General Parameters General.NumberOfSpecies 2 diff --git a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input index 61431bfd1..886064ed4 100644 --- a/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input +++ b/benchmarks/test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6/Conquest_input @@ -1,8 +1,10 @@ IO.Title isolated C6H6 with PBE0 IO.Coordinates Conquest_coord IO.FractionalCoordinates T -IO.Iprint 1 -IO.WriteOutToFile T +IO.Iprint 0 +IO.WriteOutToFile F +IO.Iprint_exx 4 +IO.TimingOn T ## General Parameters General.NumberOfSpecies 2 From 336ef13381411947f8b7ec44aeeaddbc6e892088 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 23 May 2024 15:27:32 +0100 Subject: [PATCH 168/249] Dynamic scheduling for eri --- src/exx_kernel_default.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index dd58cd7ac..4a40efd07 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1386,7 +1386,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !$omp i_nt,j_nt,k_nt,l_nt) ! Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer - !$omp do schedule(runtime) + !$omp do schedule(dynamic) jb_loop: do nsf_jb = 1, jb%nsup ! ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) From b35b00cc3cb76539813ead27b6c0e6aed0cf0160 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 23 May 2024 16:25:07 +0100 Subject: [PATCH 169/249] Removed num_tasks = 8 from reframe tests --- benchmarks/reframe/exx_runonly.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/benchmarks/reframe/exx_runonly.py b/benchmarks/reframe/exx_runonly.py index 560ed2dee..08739bb34 100644 --- a/benchmarks/reframe/exx_runonly.py +++ b/benchmarks/reframe/exx_runonly.py @@ -78,7 +78,7 @@ def extract_memory_perf(self): class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_2(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.2"} - num_tasks_param = parameter([2,4,8]) + num_tasks_param = parameter([2,4]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -92,7 +92,7 @@ def get_input(self): class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_4(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.4"} - num_tasks_param = parameter([2,4,8]) + num_tasks_param = parameter([2,4]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -106,7 +106,7 @@ def get_input(self): class test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0_6(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullDZP_0.6"} - num_tasks_param = parameter([2,4,8]) + num_tasks_param = parameter([2,4]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -120,7 +120,7 @@ def get_input(self): class test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0_4_SCF(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullSZP_0.4_SCF"} - num_tasks_param = parameter([2,4,8]) + num_tasks_param = parameter([2,4]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -134,7 +134,7 @@ def get_input(self): class test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0_6(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0CRI_fullTZTP_0.6"} - num_tasks_param = parameter([2,4,8]) + num_tasks_param = parameter([2,4]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -148,7 +148,7 @@ def get_input(self): class test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0_4_SCF(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF"} - num_tasks_param = parameter([2,4,8]) + num_tasks_param = parameter([2,4]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -162,7 +162,7 @@ def get_input(self): class test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF(ConquestBaseBenchmark): tags = {"test_EXX_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF"} - num_tasks_param = parameter([2,4,8]) + num_tasks_param = parameter([2,4]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -178,7 +178,7 @@ def get_input(self): class test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0_6(ConquestBaseBenchmark): tags = {"test_EXX_isol_C6H6_4proc_PBE0CRI_fullDZP_0.6"} - num_tasks_param = parameter([2,4,8]) + num_tasks_param = parameter([2,4]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') @@ -192,7 +192,7 @@ def get_input(self): class test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0_6(ConquestBaseBenchmark): tags = {"test_EXX_isol_C6H6_4proc_PBE0CRI_fullSZP_0.6"} - num_tasks_param = parameter([2,4,8]) + num_tasks_param = parameter([2,4]) num_cpus_per_task_param = parameter([1,2,4,8]) @run_before('run') From 58a57e451a789b231dee60dc04173f8f50126894 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 23 May 2024 16:25:47 +0100 Subject: [PATCH 170/249] Dynamic scheduling for cri --- src/exx_kernel_default.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 4a40efd07..183543008 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1124,7 +1124,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !$omp private(nsf_kg,nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer, & !$omp Ome_kj,ncaddr) Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer - !$omp do schedule(runtime) collapse(2) + !$omp do schedule(dynamic) collapse(2) do nsf_kg = 1, kg%nsup do nsf_jb = 1, jb%nsup ! From ec477ec0343c94efade23f1ba837395762c46d11 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Fri, 24 May 2024 17:30:22 +0100 Subject: [PATCH 171/249] update changelog --- src/exx_kernel_default.f90 | 36 ++++++++++++++++++++++++++++++++---- 1 file changed, 32 insertions(+), 4 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 183543008..96e00e5c8 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -756,17 +756,17 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) return end subroutine get_X_matrix ! - ! To ensure thread safety, variables which are altered must be passed in as parameters rather than imported. - ! TODO: Change name to something more descriptive - !!****f* exx_kernel_default/m_kern_exx_cri * + !!****f* exx_kernel_default/cri_eri_inner_calculation * !! !! NAME !! cri_eri_inner_calculation !! !! PURPOSE - !! Deduplicate the inner calculations of m_kern_exx_cri and m_kern_exx_eri + !! Deduplicate the inner calculations of m_kern_exx_cri and m_kern_exx_eri. !! !! INPUTS + !! To ensure thread safety, variables which are altered must be passed in + !! as parameters rather than imported. !! !! AUTHOR !! Connor Aird @@ -843,6 +843,28 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_ end do ! nsf3 = 1, ia%nsup end subroutine cri_eri_inner_calculation ! + !!****f* exx_kernel_default/eri_gto_inner_calculation * + !! + !! NAME + !! eri_gto_inner_calculation + !! + !! PURPOSE + !! simplify m_kern_exx_eri to allow a simple subroutine call inside the threaded region. + !! + !! INPUTS + !! To ensure thread safety, variables which are altered must be passed in + !! as parameters rather than imported. + !! + !! AUTHOR + !! Connor Aird + !! + !! CREATION DATE + !! 2024/05/24 + !! + !! MODIFICATION HISTORY + !! + !! SOURCE + !! subroutine eri_gto_inner_calculation(ld, kg, jb, ia, nsf_ld, nsf_kg, nsf_jb, & ncaddr, c, i_nt, j_nt, k_nt, l_nt, backup_eris, store_eris_ptr, & filter_eris_ptr, should_compute_eri_hoh) @@ -916,6 +938,8 @@ end subroutine eri_gto_inner_calculation !! MODIFICATION HISTORY !! 2024/02/28 Connor !! Combined three instances of nsup loops into one and added omp threading + !! 2024/05/24 Connor + !! Extract inner calculation into cri_eri_inner_calculation to de-duplicate code !! !! SOURCE !! @@ -1192,6 +1216,10 @@ end subroutine m_kern_exx_cri !! 2020/10/27 !! !! MODIFICATION HISTORY + !! 2024/05/24 Connor + !! - Extract inner calculation into cri_eri_inner_calculation + !! - Combine with m_kern_exx_eri_gto + !! - Add omp threading !! !! SOURCE !! From 5c614cd058a83478c6bb98c785cc62195b2aa850 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 28 May 2024 11:31:21 +0100 Subject: [PATCH 172/249] Add eri tests back to testsuite --- testsuite/test_check_output.py | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/testsuite/test_check_output.py b/testsuite/test_check_output.py index bd2392ff7..2a8c8c68b 100644 --- a/testsuite/test_check_output.py +++ b/testsuite/test_check_output.py @@ -83,6 +83,14 @@ class TestClass: [ "test_005_isol_C2H4_4proc_PBE0GTO", ["Harris-Foulkes energy"] + ], + [ + "test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF", + ["Harris-Foulkes energy"] + ], + [ + "test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF", + ["Harris-Foulkes energy"] ] ]) def test_all(self, test_dir, keys, testsuite_directory): From c55a3c1be644cb5acded51ea51937826987f3396 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 28 May 2024 11:56:30 +0100 Subject: [PATCH 173/249] Fix input files for eri tests --- .../Conquest_input | 3 --- .../Conquest_input | 7 ++----- 2 files changed, 2 insertions(+), 8 deletions(-) diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input index ba227e413..8e2b894fb 100644 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input @@ -2,9 +2,6 @@ IO.Title isolated C2H4 with PBE0 IO.Coordinates Conquest_coord IO.FractionalCoordinates T IO.Iprint 0 -IO.WriteOutToFile F -IO.Iprint_exx 4 -IO.TimingOn T ## General Parameters General.NumberOfSpecies 2 diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input index ba227e413..64e5a742f 100644 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input @@ -2,9 +2,6 @@ IO.Title isolated C2H4 with PBE0 IO.Coordinates Conquest_coord IO.FractionalCoordinates T IO.Iprint 0 -IO.WriteOutToFile F -IO.Iprint_exx 4 -IO.TimingOn T ## General Parameters General.NumberOfSpecies 2 @@ -30,8 +27,8 @@ DM.SolutionMethod diagon ## EXX Parameters EXX.Scheme 3 -EXX.GridSpacing 0.4 -EXX.GTO F +EXX.GridSpacing 0.4 +EXX.GTO T ## Atomic Information %block ChemicalSpeciesLabel From 98cc96fa9262021d96b7bebc874b2f875a3c8144 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Tue, 28 May 2024 15:09:38 +0100 Subject: [PATCH 174/249] Add myriad refrence files for eri tests --- .../Conquest_out.myriad.2.ref | 97 +++++++++++++++++++ .../Conquest_out.myriad.4.ref | 97 +++++++++++++++++++ .../Conquest_out.myriad.ref | 97 +++++++++++++++++++ 3 files changed, 291 insertions(+) create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.2.ref create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.4.ref create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.myriad.ref diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.2.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.2.ref new file mode 100644 index 000000000..aa7661838 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.2.ref @@ -0,0 +1,97 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/05/28 at 13:27 +0100 + Code was compiled on 2024/05/28 at 11:32 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-91-g46885280 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 4 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 2 processes + + The calculation will be performed on 2 threads + + Using the default matrix multiplication kernel + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.68219E-07 after 10 iterations + | Number of electrons = 12.000002 + |* Harris-Foulkes energy = -13.038957181266367 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0038127694 0.0000000000 -0.0323295286 + force: 2 -0.0043174473 0.0000000000 0.0313780621 + force: 3 0.0692265493 0.0000000000 -0.0402628143 + force: 4 0.0696510358 0.0000000000 0.0415111488 + force: 5 -0.0653192453 0.0000000000 0.0429220804 + force: 6 -0.0654180826 0.0000000000 -0.0432190573 + + force: Maximum force : 0.06965104(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.06746250 Ha/a0 + force: Total stress: -1.20750600 -0.00137757 -1.17004629 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 285.403 MB + + Total run time was: 946.693 seconds diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.4.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.4.ref new file mode 100644 index 000000000..52db96c28 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.4.ref @@ -0,0 +1,97 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/05/28 at 13:28 +0100 + Code was compiled on 2024/05/28 at 11:32 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-91-g46885280 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 4 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 2 threads + + Using the default matrix multiplication kernel + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.44628E-07 after 7 iterations + | Number of electrons = 12.000002 + |* Harris-Foulkes energy = -12.967703483818312 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 0.0000000000 -0.0373016135 + force: 2 -0.0000000000 0.0000000000 0.0373016135 + force: 3 0.0672366681 -0.0000000000 -0.0420690822 + force: 4 0.0672366681 0.0000000000 0.0420690822 + force: 5 -0.0672366681 0.0000000000 0.0420690822 + force: 6 -0.0672366681 0.0000000000 -0.0420690822 + + force: Maximum force : 0.06723667(Ha/a0) on atom 6 in x direction + force: Force Residual: 0.06824604 Ha/a0 + force: Total stress: -1.20454367 -0.00137690 -1.20694452 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 161.799 MB + + Total run time was: 536.014 seconds diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.myriad.ref b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.myriad.ref new file mode 100644 index 000000000..917b665b8 --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.myriad.ref @@ -0,0 +1,97 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/05/28 at 13:58 +0100 + Code was compiled on 2024/05/28 at 11:32 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-91-g46885280 + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 4 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 2 processes + + The calculation will be performed on 2 threads + + Using the default matrix multiplication kernel + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.73165E-07 after 10 iterations + | Number of electrons = 12.000001 + |* Harris-Foulkes energy = -14.019940356921598 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 0.0000000000 -0.0048633424 + force: 2 0.0000000000 0.0000000000 0.0048633424 + force: 3 0.0584281986 0.0000000000 -0.0345831982 + force: 4 0.0584281986 0.0000000000 0.0345831982 + force: 5 -0.0584281986 0.0000000000 0.0345831982 + force: 6 -0.0584281986 0.0000000000 -0.0345831982 + + force: Maximum force : 0.05842820(Ha/a0) on atom 3 in x direction + force: Force Residual: 0.05550783 Ha/a0 + force: Total stress: -1.04689255 -0.00134924 -0.82870841 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 285.403 MB + + Total run time was: 651.658 seconds From 8b2e3b4a2488b4dcb984f41e9b1c02821c712081 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 29 May 2024 11:08:24 +0900 Subject: [PATCH 175/249] Updates to HGH implementation --- tools/BasisGeneration/read_module.f90 | 194 +++++++++++++++++-------- tools/BasisGeneration/schro_module.f90 | 9 +- 2 files changed, 137 insertions(+), 66 deletions(-) diff --git a/tools/BasisGeneration/read_module.f90 b/tools/BasisGeneration/read_module.f90 index 42727d5a5..ffd1b0253 100644 --- a/tools/BasisGeneration/read_module.f90 +++ b/tools/BasisGeneration/read_module.f90 @@ -493,17 +493,23 @@ subroutine read_hgh_input(i_species) integer :: i_species ! Local variables - integer :: ios, lun, ngrid, ell, en, i, j, n_occ, n_read, max_l, zeta, iexc + integer :: ios, lun, ngrid, ell, en, i, j, k, jp, n_occ, n_read, max_l, zeta, iexc integer :: n_shells, n_nl_proj, this_l, number_of_this_l, max_nl_proj, n_r_proj_max + integer :: info, lwork integer, dimension(0:4) :: count_func integer, dimension(3,0:4) :: index_count_func character(len=2) :: char_in character(len=80) :: line logical :: flag_core_done = .false. logical, dimension(3,0:3) :: flag_min - real(double) :: dummy, dummy2, highest_energy, root_two, proj + real(double) :: dummy, dummy2, highest_energy, root_two, proj, rr_lp, pj, pjp real(double) :: rl_base, rl_sqrt, rr, rr_l, rr_rl, rr_rl2, rr_rl4, rr_rl6 real(double), dimension(:,:), allocatable :: gamma_fac + real(double), dimension(:,:), allocatable :: hnl + real(double), dimension(:,:,:), allocatable :: hnl_pass, hnl_store + real(double), dimension(3) :: eval + real(double), dimension(15):: work + real(double), dimension(3,3) :: tmp write(*,*) 'Starting HGH reading' ! @@ -518,17 +524,6 @@ subroutine read_hgh_input(i_species) open(unit=lun, file=pseudo_file_name, status='old', iostat=ios) if ( ios > 0 ) call cq_abort('Error opening pseudopotential file: '//pseudo_file_name) pseudo(i_species)%filename = pseudo_file_name - ! Functional?! - ! - ! Element, Zion, rloc, C1 through C4 - ! r0 h0/1,1 through 3,3 - ! r1 h1/1,1 through 3,3 - ! k1/1,1 through 3,3 - ! r2 h2 - ! k2 - ! (r0/1/2 for l=0/1/2) - ! Find number of shells and allocate space - ! read(lun,*) max_l, iexc ! ! Assign and initialise XC functional for species @@ -543,15 +538,18 @@ subroutine read_hgh_input(i_species) call cq_abort("Error: unrecognised iexc value: ",iexc) end if call init_xc + ! + ! Set maximum l value and zero arrays + ! hgh_data(i_species)%maxl = max_l pseudo(i_species)%lmax = max_l pseudo(i_species)%flag_pcc = .false. ! Read this somewhere later - allocate(hgh_data(i_species)%r(0:max_l), hgh_data(i_species)%h(3,0:max_l), & - hgh_data(i_species)%k(3,0:max_l)) - !read(lun,'(a)') line + allocate(hgh_data(i_species)%r(0:max_l), hgh_data(i_species)%h(3,0:max_l)) + hgh_data(i_species)%r = zero + hgh_data(i_species)%h = zero if(iprint>4) write(*,fmt='("Reading HGH file, with lmax=",i1)') hgh_data(i_species)%maxl ! - ! Read in local potential + ! Read in parameters for local potential ! read(lun,*) char_in,hgh_data(i_species)%Zion,hgh_data(i_species)%rloc,& hgh_data(i_species)%c1,hgh_data(i_species)%c2,hgh_data(i_species)%c3,hgh_data(i_species)%c4 @@ -566,37 +564,94 @@ subroutine read_hgh_input(i_species) end do pseudo(i_species)%zcore = pseudo(i_species)%z - hgh_data(i_species)%Zion write(*,*) pseudo(i_species)%zcore,' core and ',pseudo(i_species)%zval,' valence electrons' - write(*,*) char_in,hgh_data(i_species)%Zion,hgh_data(i_species)%rloc,& - hgh_data(i_species)%c1,hgh_data(i_species)%c2,hgh_data(i_species)%c3,hgh_data(i_species)%c4 + ! ! Read data for non-local projectors + ! max_nl_proj = 0 local_and_vkb%n_proj = 0 local_and_vkb%n_nl_proj = 0 + ! hnl_pass is used for building diagonal projectors; hnl_store stores original parameters + allocate(hnl_pass(3,3,0:max_l)) + allocate(hnl_store(3,3,0:max_l)) + hnl_pass = zero + hnl_store = zero do ell = 0,max_l - read(lun,*) hgh_data(i_species)%r(ell),hgh_data(i_species)%h(1,ell),hgh_data(i_species)%h(2,ell), & - hgh_data(i_species)%h(3,ell) - write(*,*) hgh_data(i_species)%r(ell),hgh_data(i_species)%h(1,ell),hgh_data(i_species)%h(2,ell), & - hgh_data(i_species)%h(3,ell) - ! Find number of NL projectors - max_nl_proj = 0 - do i=1,3 - if(abs(hgh_data(i_species)%h(i,ell))>RD_ERR) max_nl_proj = i - end do + ! Read number of projectors for this l + read(lun,*) max_nl_proj + allocate(hnl(max_nl_proj,max_nl_proj)) + hnl = zero local_and_vkb%n_proj(ell) = max_nl_proj local_and_vkb%n_nl_proj = local_and_vkb%n_nl_proj + local_and_vkb%n_proj(ell) - ! Read spin-orbit parameters - if(ell>0) then - read(lun,*) hgh_data(i_species)%k(1,ell),hgh_data(i_species)%k(2,ell), & - hgh_data(i_species)%k(3,ell) + ! Read table of projectors + read(lun,*) hgh_data(i_species)%r(ell),(hnl(1,j),j=1,max_nl_proj) + if(max_nl_proj>1) then + do i=2,max_nl_proj + read(lun,*) (hnl(i,j),j=i,max_nl_proj) + end do + do i=1,max_nl_proj + do j=i+1,max_nl_proj + hnl(j,i) = hnl(i,j) + end do + end do + write(*,*) 'H coefficient matrix' + do i=1,max_nl_proj + write(*,*) hnl(:,i) + end do + ! Store original data + hnl_pass(1:max_nl_proj,1:max_nl_proj,ell) = hnl + hnl_store(1:max_nl_proj,1:max_nl_proj,ell) = hnl + ! Diagonalise h matrix + eval = zero + lwork = 15 + info = 0 + call dsyev('V','U',max_nl_proj,hnl_pass(1:max_nl_proj,1:max_nl_proj,ell), & + max_nl_proj,eval(1:max_nl_proj),work,lwork,info) + ! Store diagonal values + do i=1,max_nl_proj + hgh_data(i_species)%h(i,ell) = eval(i) + end do + ! Output and check that transform worked; only for checking during development + !do i=1,max_nl_proj + ! write(*,*) 'Eval and vec: ',eval(i),hnl_pass(1:max_nl_proj,i,ell) + ! hgh_data(i_species)%h(i,ell) = eval(i) + !end do + !! Check diag + !tmp = zero + !do i=1,max_nl_proj + ! do j=1,max_nl_proj + ! do k=1,max_nl_proj + ! tmp(j,i)=tmp(j,i) + hnl(j,k)*hnl_pass(k,i,ell) + ! end do + ! end do + !end do + !hnl = zero + !do i=1,max_nl_proj + ! do j=1,max_nl_proj + ! do k=1,max_nl_proj + ! hnl(j,i) = hnl(j,i) + hnl_pass(k,j,ell)*tmp(k,i) + ! end do + ! end do + !end do + !write(*,*) 'After diag:' + !do i=1,max_nl_proj + ! write(*,*) hnl(:,i) + !end do + else + hgh_data(i_species)%h(1,ell) = hnl(1,1) + hnl_store(1,1,ell) = hnl(1,1) end if + deallocate(hnl) end do + ! + ! Transfer data into Conquest structures + ! write(*,*) 'Number of NL projectors: ',local_and_vkb%n_nl_proj write(*,fmt='("Total number of VKB projectors: ",i2)') local_and_vkb%n_nl_proj call alloc_pseudo_info(pseudo(i_species),local_and_vkb%n_nl_proj) i=0 do ell=0,pseudo(i_species)%lmax zeta=0 - do j=1,local_and_vkb%n_proj(ell)!max_nl_proj + do j=1,local_and_vkb%n_proj(ell) i=i+1 zeta = zeta+1 pseudo(i_species)%pjnl_l(i) = ell @@ -604,7 +659,7 @@ subroutine read_hgh_input(i_species) end do end do pseudo(i_species)%flag_pcc = .false. - ! Identify n_shells and n, l, occupancy for valence electrons and set energy to zero (?) + ! Identify n_shells and n, l, occupancy for valence electrons and set PS energy to zero read(lun,*) n_shells call allocate_val(n_shells) n_occ = 0 @@ -618,10 +673,10 @@ subroutine read_hgh_input(i_species) write(*,*) 'Occupied: ',n_occ call io_close(lun) ! - ! Read grid, charge, partial core, local potential, semilocal potentials + ! Grid size ! - !read(lun,*) char_in, ngrid - ngrid = 1106 ! Arbitrary for now + ngrid = log(45.0_double/(beta/pseudo(i_species)%z))/log(1.012_double) ! Following Hamann + write(*,*) 'Number of grid points ',ngrid call allocate_vkb(ngrid,i_species) ! Assign pseudo-n value for nodes do i = 1,n_shells @@ -637,24 +692,10 @@ subroutine read_hgh_input(i_species) !if(val%en_ps(i)3) write(*,fmt='(i2," valence shells, with ",i2," occupied")') n_shells, n_occ - ! - ! Read and store first block: local data - ! - ! Build mesh - ! Set ngrid - ! Set mesh_z root_two = sqrt(two) - !call io_assign(lun) - !open(unit=lun, file='local.dat') - open(unit=40,file='charge.dat') - do i=1,ngrid - read(40,*) rr,local_and_vkb%charge(i) - ! if(abs(rr-(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)))>1e-5_double) & - ! write(*,*) 'Mesh error: ',rr,(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)) - end do - close(40) - !local_and_vkb%charge = zero - write(*,*) 'Z and Zion are ',pseudo(i_species)%z,hgh_data(i_species)%Zion + ! For now, set atomic density to zero + local_and_vkb%charge = zero + ! Create local potential do i=1,ngrid rr = (beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)) local_and_vkb%rr(i) = rr @@ -666,7 +707,6 @@ subroutine read_hgh_input(i_species) exp(-0.5*rr_rl2)*(hgh_data(i_species)%c1 + hgh_data(i_species)%c2*rr_rl2 + & hgh_data(i_species)%c3*rr_rl4 + hgh_data(i_species)%c4*rr_rl6) end do - !call io_close(lun) local_and_vkb%r_vkb = local_and_vkb%rr(ngrid) local_and_vkb%ngrid_vkb = ngrid ! @@ -674,6 +714,7 @@ subroutine read_hgh_input(i_species) ! ! i from 1 to 3 ! l from 0 to lmax + ! Precalculate normalisation allocate(gamma_fac(3,0:max_l)) ! l + (4i-1)/2 gives l+3/2 = (l+1)+0.5; then l+3 and l+5 do ell = 0,max_l @@ -682,11 +723,10 @@ subroutine read_hgh_input(i_species) ! l + 2i -1 + 0.5 rl_base = rl_sqrt*hgh_data(i_species)%r(ell)**real(ell+2*i-1,double) gamma_fac(i,ell) = rl_base*sqrt(gamma(real(ell+(four*real(i,double)-one)/two,double))) - write(*,*) 'Gamma: ',gamma_fac(i,ell),i,gamma(real(ell+(four*real(i,double)-one)/two,double)) + !write(*,*) 'Gamma: ',gamma_fac(i,ell),i,gamma(real(ell+(four*real(i,double)-one)/two,double)) end do - !rl_base = rl_base*hgh_data(i_species)%r(ell)*hgh_data(i_species)%r(ell) end do - ! We set a grid for KB from the Hamann code + ! Set logarithmic grid and work out projector radius n_r_proj_max = 0 flag_min = .true. do i=1,ngrid @@ -695,7 +735,7 @@ subroutine read_hgh_input(i_species) do j = 1,local_and_vkb%n_proj(ell)!3 ! Fix later to account for number of projectors per l rr_l = local_and_vkb%rr(i)**(ell + 2*(j-1)) proj = root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) - if(projlocal_and_vkb%rr(n_r_proj_max)) n_r_proj_max = i flag_min(j,ell) = .false. @@ -704,21 +744,49 @@ subroutine read_hgh_input(i_species) end do end do write(*,*) 'Projector cutoff is ',local_and_vkb%rr(n_r_proj_max),n_r_proj_max + ! Now calculate projectors local_and_vkb%r_vkb = local_and_vkb%rr(n_r_proj_max) local_and_vkb%ngrid_vkb = n_r_proj_max + local_and_vkb%projector = zero do i=1,local_and_vkb%ngrid_vkb - rr = local_and_vkb%rr(i) !(beta/hgh_data(i_species)%Zion)*exp(alpha*real(i-1,double)) + rr = local_and_vkb%rr(i) do ell = 0,max_l rr_rl = rr/hgh_data(i_species)%r(ell) - do j = 1,local_and_vkb%n_proj(ell)!3 ! Fix later to account for number of projectors per l + do j = 1,local_and_vkb%n_proj(ell) rr_l = rr**(ell + 2*(j-1)) ! r**(l + 2*(i-1)) ! i=1 gives r**l; i=2 gives r**(l+2); i=3 gives r**(l+4) - local_and_vkb%projector(i,j,ell) = rr*root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) + if(local_and_vkb%n_proj(ell)>1) then + do jp=1,local_and_vkb%n_proj(ell) + local_and_vkb%projector(i,jp,ell) = local_and_vkb%projector(i,jp,ell) + & + hnl_pass(j,jp,ell)*rr*root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) + end do + else + local_and_vkb%projector(i,j,ell) = rr*root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) + end if end do + ! Check that diagonal and original projectors give same results - only for development + !dummy = zero + !dummy2 = zero + !do j=1,local_and_vkb%n_proj(ell) + ! dummy = dummy + local_and_vkb%projector(i,j,ell)*hgh_data(i_species)%h(j,ell)* & + ! local_and_vkb%projector(i,j,ell) + ! rr_l = rr**(ell + 2*(j-1)) + ! pj = rr*root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) + ! do jp = 1,local_and_vkb%n_proj(ell) + ! rr_lp = rr**(ell + 2*(jp-1)) + ! pjp = rr*root_two*rr_lp*exp(-0.5*rr_rl*rr_rl)/gamma_fac(jp,ell) + ! dummy2 = dummy2+pj*pjp*hnl_store(j,jp,ell) + ! end do + !end do + !write(41+ell,*) rr,dummy,dummy2 end do end do - deallocate(gamma_fac) + !do ell = 0,max_l + ! flush(41+ell) + !end do + deallocate(gamma_fac,hnl_pass) + ! Store values in Conquest structures n_read = 1 do ell=0,pseudo(i_species)%lmax do j = 1,local_and_vkb%n_proj(ell) diff --git a/tools/BasisGeneration/schro_module.f90 b/tools/BasisGeneration/schro_module.f90 index b38a7ae3f..a24cc1592 100644 --- a/tools/BasisGeneration/schro_module.f90 +++ b/tools/BasisGeneration/schro_module.f90 @@ -122,6 +122,7 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) large_energy = val%en_ps(i_shell) call find_eigenstate_and_energy_vkb(i_species,en,ell,radius_large, psi,large_energy,vha,vxc) val%en_pao(i_shell) = large_energy + ! Accumulate output charge if(ell==0) then newcharge = newcharge + val%occ(i_shell)*psi*psi else if(ell==1) then @@ -130,6 +131,7 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) newcharge = newcharge + val%occ(i_shell)*psi*psi*rr*rr*rr*rr end if end do + ! Find residual resid = zero check = zero do i=1,nmesh @@ -137,6 +139,7 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) check = check + drdi(i)*rr_squared(i)*local_and_vkb%charge(i) end do local_and_vkb%charge = alpha_scf*newcharge + (one-alpha_scf)*local_and_vkb%charge + ! Integrate total_charge = zero check = zero do i=1,nmesh @@ -144,8 +147,8 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) total_charge = total_charge + drdi(i)*rr_squared(i)*newcharge(i) check = check + drdi(i)*rr_squared(i)*local_and_vkb%charge(i) end do - ! If initial charge is zero this is needed - if(abs(check-total_charge)>RD_ERR) local_and_vkb%charge = local_and_vkb%charge*total_charge/check + ! This rescales charge to have full valence value, but can be unstable + !if(abs(check-total_charge)>RD_ERR) local_and_vkb%charge = local_and_vkb%charge*total_charge/check write(*,*) 'Residual is ',resid, total_charge, check if(iprint>0) then write(*,fmt='(/2x,"Unconfined valence state energies (Ha)")') @@ -928,7 +931,7 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc if(abs(energy) Date: Wed, 29 May 2024 09:46:26 +0100 Subject: [PATCH 176/249] Add eri tests to workflow --- .github/workflows/makefile.yml | 12 ++++++++++++ testsuite/test_check_output.py | 4 ++-- 2 files changed, 14 insertions(+), 2 deletions(-) diff --git a/.github/workflows/makefile.yml b/.github/workflows/makefile.yml index 722200360..2b6a37d4c 100644 --- a/.github/workflows/makefile.yml +++ b/.github/workflows/makefile.yml @@ -131,6 +131,18 @@ jobs: run: | mpirun -np ${{matrix.np}} ../../bin/Conquest cat Conquest_out + + - name: Run test 006 + working-directory: ${{github.workspace}}/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF + run: | + mpirun -np ${{matrix.np}} ../../bin/Conquest + cat Conquest_out + + - name: Run test 007 + working-directory: ${{github.workspace}}/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF + run: | + mpirun -np ${{matrix.np}} ../../bin/Conquest + cat Conquest_out - name: Check test results working-directory: ${{github.workspace}}/testsuite diff --git a/testsuite/test_check_output.py b/testsuite/test_check_output.py index 2a8c8c68b..47b615a02 100644 --- a/testsuite/test_check_output.py +++ b/testsuite/test_check_output.py @@ -86,11 +86,11 @@ class TestClass: ], [ "test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF", - ["Harris-Foulkes energy"] + ['Harris-Foulkes energy','Max force','Force residual','Total stress'] ], [ "test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF", - ["Harris-Foulkes energy"] + ['Harris-Foulkes energy','Max force','Force residual','Total stress'] ] ]) def test_all(self, test_dir, keys, testsuite_directory): From 8367dbb73cd4e9c5847a05a2ec3acd5d2ad67e3f Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Wed, 29 May 2024 10:53:09 +0100 Subject: [PATCH 177/249] Fix test 7 --- .../C.gto | 14 +++++++++ .../Conquest_out.ref | 30 +++++++++---------- .../H.gto | 10 +++++++ 3 files changed, 39 insertions(+), 15 deletions(-) create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto create mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto new file mode 100644 index 000000000..fb84513f9 --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto @@ -0,0 +1,14 @@ +C +3 +2S 3 2.0 0 + 3.0500154803 -0.8718503385 0.0000000000 + 0.1599863956 0.3605314379 0.0000000000 + 0.5242567425 0.8731953379 0.0000000000 +2P 3 2.0 0 + 0.1720417090 0.1855258456 0.0000000000 + 2.7272258524 1.7315939925 0.0000000000 + 0.7055493743 0.8775500569 0.0000000000 +3D 3 0.0 1 + 86.0321546336 0.6114404190 0.0000000000 + 3.6206685167 1.5850293864 0.0000000000 + 0.5229417354 0.5889629298 0.0000000000 diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref index dcb4c93c2..539996738 100644 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref @@ -34,7 +34,7 @@ Default k-point sampling of Gamma point only - This job was run on 2024/04/24 at 18:46 +0200 + This job was run on 2024/04/24 at 18:42 +0200 Code was compiled on 2024/03/25 at 16:34 +0100 Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-215-gc00a071c @@ -63,22 +63,22 @@ The functional used will be hyb PBE0 - PulayMixSC: Reached SCF tolerance of 0.55970E-07 after 11 iterations - | Number of electrons = 12.000000 - |* Harris-Foulkes energy = -14.028830939468907 Ha + PulayMixSC: Reached SCF tolerance of 0.73165E-07 after 10 iterations + | Number of electrons = 12.000001 + |* Harris-Foulkes energy = -14.019940353472691 Ha force: Forces on atoms (Ha/a0) force: Atom X Y Z - force: 1 -0.0006939243 0.0000000000 -0.0384822038 - force: 2 -0.0006235821 -0.0000000000 0.0384957819 - force: 3 0.0538283496 0.0000000000 -0.0297448753 - force: 4 0.0536942132 0.0000000000 0.0296363377 - force: 5 -0.0531308562 0.0000000000 0.0292335571 - force: 6 -0.0530780764 0.0000000000 -0.0291384102 + force: 1 -0.0000000000 0.0000000000 -0.0048633431 + force: 2 -0.0000000000 0.0000000000 0.0048633431 + force: 3 0.0584281998 0.0000000000 -0.0345831989 + force: 4 0.0584281998 0.0000000000 0.0345831989 + force: 5 -0.0584281998 0.0000000000 0.0345831989 + force: 6 -0.0584281998 0.0000000000 -0.0345831989 - force: Maximum force : 0.05382835(Ha/a0) on atom 3 in x direction - force: Force Residual: 0.05454528 Ha/a0 - force: Total stress: -0.95572370 -0.00138926 -0.92184508 GPa + force: Maximum force : 0.05842820(Ha/a0) on atom 4 in x direction + force: Force Residual: 0.05550783 Ha/a0 + force: Total stress: -1.04689257 -0.00134924 -0.82870843 GPa BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file @@ -90,6 +90,6 @@ Warnings written to file Conquest_warnings; please check - Max total mem use is 169.528 MB + Max total mem use is 167.596 MB - Total run time was: 539.323 seconds + Total run time was: 147.643 seconds diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto new file mode 100644 index 000000000..973321d65 --- /dev/null +++ b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto @@ -0,0 +1,10 @@ +H +2 +1S 3 1.0 0 + 0.5275548006 0.6715259615 0.0000000000 + 2.7696753856 0.5826356660 0.0000000000 + 0.1171533205 0.3049461091 0.0000000000 +1P 3 0.0 1 + 0.0808680015 0.1247069341 0.0000000000 + 0.6090316947 0.0705490915 0.0000000000 + 3.9474039152 0.0358671499 0.0000000000 From a38fb17a6be78d9de0d60ebec9db0546cfd23b02 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 30 May 2024 14:05:14 +0100 Subject: [PATCH 178/249] use exx_gto instead of is_gto and make nsf_jb index clearer --- src/exx_kernel_default.f90 | 61 +++++++++++++++----------------------- 1 file changed, 24 insertions(+), 37 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 96e00e5c8..797d18b11 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -494,7 +494,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & - mat_p(matX( exxspin ))%length, backup_eris, .false.) + mat_p(matX( exxspin ))%length, backup_eris) else if (scheme == 3 ) then @@ -559,27 +559,14 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! ! Third call to compute and store ERIs ! - if ( exx_gto ) then - - call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem, & - b_rem, & - mat_p(matX( exxspin ))%matrix, & - mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & - mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & - lenb_rem, & - mat_p(matX( exxspin ))%length, backup_eris, .true.) - else - - call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& - ibpart_rem,ibseq_rem, & - b_rem, & - mat_p(matX( exxspin ))%matrix, & - mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & - mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & - lenb_rem, & - mat_p(matX( exxspin ))%length, backup_eris, .false.) - end if + call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& + ibpart_rem,ibseq_rem, & + b_rem, & + mat_p(matX( exxspin ))%matrix, & + mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & + mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + lenb_rem, & + mat_p(matX( exxspin ))%length, backup_eris) else ! @@ -778,7 +765,7 @@ end subroutine get_X_matrix !! !! SOURCE !! - subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_kg, dv, & + subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf_jb, nsf_kg, dv, & multiplier, ncaddr, ia_nsup, ewald_charge, work_out_3d, work_in_3d, & c, backup_eris, store_eris_ptr) @@ -794,7 +781,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_ implicit none real(double), pointer, intent(in) :: Ome_kj(:,:,:), phi_i(:,:,:,:) - integer, intent(in) :: nsf1, nsf2, nsf_kg ! The indices of the loops from which this function is called + integer, intent(in) :: nsf1, nsf_jb, nsf_kg ! The indices of the loops from which this function is called integer, intent(in) :: ncaddr, ia_nsup real(double), intent(in) :: nsf1_array(:,:,:,:), dv, multiplier real(double), intent(out) :: ewald_charge, work_out_3d(:,:,:), work_in_3d(:,:,:) @@ -807,7 +794,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_ work_out_3d = zero ! - work_in_3d = nsf1_array(:,:,:,nsf1) * phi_j(:,:,:,nsf2) + work_in_3d = nsf1_array(:,:,:,nsf1) * phi_j(:,:,:,nsf_jb) ! if (exx_psolver=='fftw' .and. exx_pscheme=='ewald') then call exx_ewald_charge(work_in_3d,extent,dv,ewald_charge) @@ -832,7 +819,7 @@ subroutine cri_eri_inner_calculation(nsf1_array, phi_i, Ome_kj, nsf1, nsf2, nsf_ if ( backup_eris ) then ! ! eris(kpart)%store_eris( count ) = exx_mat_elem - store_eris_ptr(nsf3, nsf2) = exx_mat_elem + store_eris_ptr(nsf3, nsf_jb) = exx_mat_elem ! else ! @@ -1225,7 +1212,7 @@ end subroutine m_kern_exx_cri !! subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ibpart, ibseq, b, c, ahalo, chalo, at, mx_absb, mx_part, & - lenb, lenc, backup_eris, is_gto ) + lenb, lenc, backup_eris ) use numbers, only: zero use matrix_module, only: matrix_halo, matrix_trans @@ -1240,7 +1227,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & use exx_types, only: prim_atomic_data,neigh_atomic_data,grid_spacing,r_int, & extent,ewald_charge,p_ngauss,unit_exx_debug,tmr_std_exx_nsup,eris, & phi_i_1d_buffer,phi_j,phi_k,phi_l,exx_alloc, & - Ome_kj_1d_buffer,work_in_3d,work_out_3d + Ome_kj_1d_buffer,work_in_3d,work_out_3d, exx_gto ! use exx_memory, only: exx_mem_alloc ! @@ -1260,7 +1247,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer, intent(in) :: kpart, k_off real(double), intent(in) :: b(lenb) real(double), intent(inout) :: c(lenc) - logical, intent(in) :: backup_eris, is_gto + logical, intent(in) :: backup_eris ! ! Remote indices integer(integ), intent(in) :: ib_nd_acc(mx_part) @@ -1300,7 +1287,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! dv = grid_spacing**3 count = 0 - should_allocate = exx_alloc .and. (.not. is_gto) + should_allocate = exx_alloc .and. (.not. exx_gto) ! !!$ !!$ ****[ k loop ]**** @@ -1316,7 +1303,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( should_allocate ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','alloc') ! - if (.not. is_gto) call exx_phi_on_grid(inode,kg%global_num,kg%spec,extent, & + if (.not. exx_gto) call exx_phi_on_grid(inode,kg%global_num,kg%spec,extent, & kg%xyz,kg%nsup,phi_k,r_int,xyz_zero) ! jbnab2ch = 0 @@ -1340,7 +1327,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( should_allocate ) call exx_mem_alloc(extent,ld%nsup,0,'phi_l','alloc') ! - if (.not. is_gto) call exx_phi_on_grid(inode,ld%global_num,ld%spec,extent, & + if (.not. exx_gto) call exx_phi_on_grid(inode,ld%global_num,ld%spec,extent, & ld%xyz,ld%nsup,phi_l,r_int,xyz_zero) ! ld_loop: do nsf_ld = 1, ld%nsup @@ -1349,7 +1336,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! kg_loop: do nsf_kg = 1, kg%nsup ! - if ( backup_eris .and. (.not. is_gto) ) then + if ( backup_eris .and. (.not. exx_gto) ) then K_val = real(1,double) else K_val = b(nbaddr+nsf_kg-1) @@ -1368,7 +1355,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & if ( should_allocate ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer ! - if (.not. is_gto) call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & + if (.not. exx_gto) call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) ! !!$ @@ -1391,7 +1378,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! if ( should_allocate ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') ! - if (.not. is_gto) call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & + if (.not. exx_gto) call exx_phi_on_grid(inode,jb%global_num,jb%spec,extent, & jb%xyz,jb%nsup,phi_j,r_int,xyz_zero) ! if ( should_allocate ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','alloc') @@ -1408,7 +1395,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! !$omp parallel default(none) reduction(+: c) & !$omp shared(ld,kg,jb,ia,nsf_kg,nsf_ld,ncbeg,phi_k,phi_j,phi_l,phi_i,extent,dv,eris,K_val, & - !$omp backup_eris,phi_i_1d_buffer,kpart,store_eris_ptr,filter_eris_ptr,is_gto, & + !$omp backup_eris,phi_i_1d_buffer,kpart,store_eris_ptr,filter_eris_ptr,exx_gto, & !$omp should_compute_eri_hoh) & !$omp private(nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj,ncaddr, & !$omp i_nt,j_nt,k_nt,l_nt) @@ -1419,7 +1406,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) ! - if (is_gto) then + if (exx_gto) then ! call eri_gto_inner_calculation(ld, kg, jb, ia, nsf_ld, nsf_kg, nsf_jb, ncaddr, c, i_nt, j_nt, & k_nt, l_nt, backup_eris, store_eris_ptr, filter_eris_ptr, should_compute_eri_hoh) From a6a6adddd26b9df4975b2eef4ee924119ea583b3 Mon Sep 17 00:00:00 2001 From: Connor Aird Date: Thu, 30 May 2024 14:05:23 +0100 Subject: [PATCH 179/249] Fix for #350 --- src/exx_kernel_default.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 797d18b11..67e4984af 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -1304,7 +1304,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & if ( should_allocate ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','alloc') ! if (.not. exx_gto) call exx_phi_on_grid(inode,kg%global_num,kg%spec,extent, & - kg%xyz,kg%nsup,phi_k,r_int,xyz_zero) + xyz_zero,kg%nsup,phi_k,r_int,xyz_zero) ! jbnab2ch = 0 do j = 1, nbnab(k_in_part) From 560c178182428f3a4184024d3bd837e972400cc0 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Fri, 31 May 2024 17:35:45 +0900 Subject: [PATCH 180/249] Tweaks to try and help convergence --- tools/BasisGeneration/read_module.f90 | 33 +++++++++++++++++++++++--- tools/BasisGeneration/schro_module.f90 | 13 ++++++---- 2 files changed, 39 insertions(+), 7 deletions(-) diff --git a/tools/BasisGeneration/read_module.f90 b/tools/BasisGeneration/read_module.f90 index ffd1b0253..0f0efee73 100644 --- a/tools/BasisGeneration/read_module.f90 +++ b/tools/BasisGeneration/read_module.f90 @@ -479,7 +479,7 @@ subroutine read_hgh_input(i_species) use numbers use pseudo_tm_info, ONLY: pseudo use input_module, ONLY: io_assign, io_close, leqi - use mesh, ONLY: alpha, beta, drdi + use mesh, ONLY: alpha, beta use pseudo_atom_info, ONLY: val, allocate_val, local_and_vkb, allocate_vkb, hamann_version, & deltaE_large_radius, hgh_data use pseudo_tm_info, ONLY: alloc_pseudo_info, pseudo @@ -693,8 +693,18 @@ subroutine read_hgh_input(i_species) end do if(iprint>3) write(*,fmt='(i2," valence shells, with ",i2," occupied")') n_shells, n_occ root_two = sqrt(two) - ! For now, set atomic density to zero - local_and_vkb%charge = zero + ! Read density or set to zero + open(unit=40,file='charge.dat',status='old',iostat=ios) + if(ios==0) then + do i=1,ngrid + read(40,*) rr,local_and_vkb%charge(i) + ! if(abs(rr-(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)))>1e-5_double) & + ! write(*,*) 'Mesh error: ',rr,(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)) + end do + close(40) + else + local_and_vkb%charge = zero + end if ! Create local potential do i=1,ngrid rr = (beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)) @@ -752,6 +762,13 @@ subroutine read_hgh_input(i_species) rr = local_and_vkb%rr(i) do ell = 0,max_l rr_rl = rr/hgh_data(i_species)%r(ell) + !if(ell==0) then + ! j=1 + ! rr_l = rr**(ell + 2*(j-1)) + ! local_and_vkb%charge(i) = pseudo(i_species)%zval*root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) + ! + ! ! write(42,*) local_and_vkb%rr(i),local_and_vkb%charge(i) + !end if do j = 1,local_and_vkb%n_proj(ell) rr_l = rr**(ell + 2*(j-1)) ! r**(l + 2*(i-1)) @@ -782,6 +799,16 @@ subroutine read_hgh_input(i_species) !write(41+ell,*) rr,dummy,dummy2 end do end do + !dummy = zero + !do i=1,local_and_vkb%ngrid_vkb + ! dummy = dummy + alpha*(local_and_vkb%rr(i)**3)*local_and_vkb%charge(i) + !end do + !write(*,*) 'charge integral is ',dummy + !local_and_vkb%charge = local_and_vkb%charge*pseudo(i_species)%zval/dummy + !do i=1,local_and_vkb%ngrid_vkb + ! write(43,*) local_and_vkb%rr(i),local_and_vkb%charge(i) + !end do + !flush(43) !do ell = 0,max_l ! flush(41+ell) !end do diff --git a/tools/BasisGeneration/schro_module.f90 b/tools/BasisGeneration/schro_module.f90 index a24cc1592..dbd486f95 100644 --- a/tools/BasisGeneration/schro_module.f90 +++ b/tools/BasisGeneration/schro_module.f90 @@ -120,6 +120,7 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) ell = val%l(i_shell) en = val%npao(i_shell) large_energy = val%en_ps(i_shell) + if(abs(large_energy)1) large_energy = val%en_pao(i_shell-1) call find_eigenstate_and_energy_vkb(i_species,en,ell,radius_large, psi,large_energy,vha,vxc) val%en_pao(i_shell) = large_energy ! Accumulate output charge @@ -310,6 +311,10 @@ subroutine solve_for_occupied_paos(i_species,vha,vxc,atomic_density) end if ! Accumulate atomic charge density atomic_density = atomic_density + val%occ(i_shell)*psi*psi + !do i=1,nmesh + ! write(50+ell,*) rr(i),psi(i)*psi(i)*val%occ(i_shell) + !end do + !flush(50+ell) end if ! These lines orthogonalise to semi-core states where necessary ! They are left for completeness, but I found that they can cause @@ -1031,10 +1036,10 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc if(iprint>5) write(*,fmt='(2x,"Energies (low, mid, high): ",3f18.10)') e_lower,energy,e_upper if(iprint>4) write(*,fmt='(2x,"Energy shift : ",f18.10)') d_energy ! Alternate approach - cusp_psi = xin + xout - cusp_psi = cusp_psi + twelve*(one-f(n_kink))*gout - cusp_psi = cusp_psi*gout/(gsgin + gsgout) - d_energy = cusp_psi + !cusp_psi = xin + xout + !cusp_psi = cusp_psi + twelve*(one-f(n_kink))*gout + !cusp_psi = cusp_psi*gout/(gsgin + gsgout) + !d_energy = cusp_psi if(iprint>4) write(*,fmt='(2x,"Energy shift (alt): ",f18.10)') cusp_psi if(iprint>5) write(*,fmt='(2x,"Number of nodes: ",i4)') n_crossings if ( n_crossings /= n_nodes) then From d25f1dd615ab0776f51fa5377b185d351fde21c8 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Fri, 31 May 2024 17:44:41 +0900 Subject: [PATCH 181/249] Initial check-in of GTH format LDA pseudopotentials --- pseudo-and-pao/GTH_LDA/Ag_q1/Ag.hgh | 13 + .../GTH_LDA/Ag_q1/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ag_q11/Ag.hgh | 15 + .../GTH_LDA/Ag_q11/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ag_q19/Ag.hgh | 16 + .../GTH_LDA/Ag_q19/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Al_q3/Al.hgh | 10 + .../GTH_LDA/Al_q3/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ar_q8/Ar.hgh | 10 + .../GTH_LDA/Ar_q8/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/As_q5/As.hgh | 14 + .../GTH_LDA/As_q5/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Au_q1/Au.hgh | 12 + .../GTH_LDA/Au_q1/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Au_q11/Au.hgh | 14 + .../GTH_LDA/Au_q11/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Au_q19/Au.hgh | 17 + .../GTH_LDA/Au_q19/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/B_q3/B.hgh | 9 + .../GTH_LDA/B_q3/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ba_q10/Ba.hgh | 16 + pseudo-and-pao/GTH_LDA/Ba_q10/BaCQ.ion | 7585 +++++++++++++++++ .../GTH_LDA/Ba_q10/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ba_q2/Ba.hgh | 13 + .../GTH_LDA/Ba_q2/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Be_q2/Be.hgh | 8 + .../GTH_LDA/Be_q2/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Be_q4/Be.hgh | 5 + .../GTH_LDA/Be_q4/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Bi_q5/Bi.hgh | 14 + .../GTH_LDA/Bi_q5/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Br_q7/Br.hgh | 14 + .../GTH_LDA/Br_q7/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/C_q4/C.hgh | 9 + .../GTH_LDA/C_q4/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ca_q10/Ca.hgh | 14 + .../GTH_LDA/Ca_q10/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ca_q2/Ca.hgh | 13 + .../GTH_LDA/Ca_q2/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Cd_q12/Cd.hgh | 15 + .../GTH_LDA/Cd_q12/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Cd_q2/Cd.hgh | 13 + .../GTH_LDA/Cd_q2/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Cl_q7/Cl.hgh | 10 + .../GTH_LDA/Cl_q7/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Co_q17/Co.hgh | 15 + .../GTH_LDA/Co_q17/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Co_q9/Co.hgh | 14 + .../GTH_LDA/Co_q9/Conquest_ion_input | 13 + .../GTH_LDA/Cr_q14/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Cr_q14/Cr.hgh | 15 + .../GTH_LDA/Cr_q6/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Cr_q6/Cr.hgh | 14 + .../GTH_LDA/Cs_q1/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Cs_q1/Cs.hgh | 13 + .../GTH_LDA/Cs_q9/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh | 16 + .../GTH_LDA/Cu_q1/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Cu_q1/Cu.hgh | 13 + .../GTH_LDA/Cu_q11/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Cu_q11/Cu.hgh | 14 + .../GTH_LDA/Cu_q19/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Cu_q19/Cu.hgh | 15 + .../GTH_LDA/F_q7/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/F_q7/F.hgh | 9 + .../GTH_LDA/Fe_q16/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Fe_q16/Fe.hgh | 15 + .../GTH_LDA/Fe_q8/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Fe_q8/Fe.hgh | 14 + .../GTH_LDA/Ga_q13/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ga_q13/Ga.hgh | 15 + .../GTH_LDA/Ga_q3/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ga_q3/Ga.hgh | 14 + .../GTH_LDA/Ge_q4/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ge_q4/Ge.hgh | 14 + .../GTH_LDA/H_q1/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/H_q1/H.hgh | 4 + .../GTH_LDA/He_q2/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/He_q2/He.hgh | 4 + .../GTH_LDA/Hf_q12/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Hf_q12/Hf.hgh | 17 + .../GTH_LDA/Hg_q12/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Hg_q12/Hg.hgh | 14 + .../GTH_LDA/Hg_q2/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Hg_q2/Hg.hgh | 13 + .../GTH_LDA/I_q7/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/I_q7/I.hgh | 14 + .../GTH_LDA/In_q13/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/In_q13/In.hgh | 16 + .../GTH_LDA/In_q3/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/In_q3/In.hgh | 14 + .../GTH_LDA/Ir_q17/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ir_q17/Ir.hgh | 17 + .../GTH_LDA/Ir_q9/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ir_q9/Ir.hgh | 14 + .../GTH_LDA/K_q1/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/K_q1/K.hgh | 13 + .../GTH_LDA/K_q9/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/K_q9/K.hgh | 12 + .../GTH_LDA/Kr_q8/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Kr_q8/Kr.hgh | 14 + .../GTH_LDA/La_q11/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/La_q11/La.hgh | 18 + .../GTH_LDA/Li_q1/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Li_q1/Li.hgh | 8 + .../GTH_LDA/Li_q3/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh | 5 + .../GTH_LDA/Mg_q10/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Mg_q10/Mg.hgh | 10 + .../GTH_LDA/Mg_q2/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Mg_q2/Mg.hgh | 9 + .../GTH_LDA/Mn_q15/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Mn_q15/Mn.hgh | 15 + .../GTH_LDA/Mn_q7/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Mn_q7/Mn.hgh | 14 + .../GTH_LDA/Mo_q14/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Mo_q14/Mo.hgh | 16 + .../GTH_LDA/Mo_q6/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Mo_q6/Mo.hgh | 14 + .../GTH_LDA/N_q5/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/N_q5/N.hgh | 9 + .../GTH_LDA/Na_q1/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Na_q1/Na.hgh | 9 + .../GTH_LDA/Na_q9/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Na_q9/Na.hgh | 10 + .../GTH_LDA/Nb_q13/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Nb_q13/Nb.hgh | 16 + .../GTH_LDA/Nb_q5/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Nb_q5/Nb.hgh | 14 + .../GTH_LDA/Ne_q8/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ne_q8/Ne.hgh | 10 + .../GTH_LDA/Ni_q10/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ni_q10/Ni.hgh | 14 + .../GTH_LDA/Ni_q18/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ni_q18/Ni.hgh | 15 + .../GTH_LDA/O_q6/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/O_q6/O.hgh | 9 + .../GTH_LDA/Os_q16/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Os_q16/Os.hgh | 17 + .../GTH_LDA/Os_q8/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Os_q8/Os.hgh | 14 + .../GTH_LDA/P_q5/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/P_q5/P.hgh | 10 + .../GTH_LDA/Pb_q4/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Pb_q4/Pb.hgh | 14 + .../GTH_LDA/Pd_q10/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Pd_q10/Pd.hgh | 14 + .../GTH_LDA/Pd_q18/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Pd_q18/Pd.hgh | 16 + .../GTH_LDA/Po_q6/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Po_q6/Po.hgh | 14 + .../GTH_LDA/Pt_q10/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Pt_q10/Pt.hgh | 14 + .../GTH_LDA/Pt_q18/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Pt_q18/Pt.hgh | 17 + pseudo-and-pao/GTH_LDA/README.md | 3 + .../GTH_LDA/Rb_q1/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Rb_q1/Rb.hgh | 13 + .../GTH_LDA/Rb_q9/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Rb_q9/Rb.hgh | 14 + .../GTH_LDA/Re_q15/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Re_q15/Re.hgh | 17 + .../GTH_LDA/Re_q7/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Re_q7/Re.hgh | 14 + .../GTH_LDA/Rh_q17/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Rh_q17/Rh.hgh | 16 + .../GTH_LDA/Rh_q9/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Rh_q9/Rh.hgh | 14 + .../GTH_LDA/Rn_q8/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Rn_q8/Rn.hgh | 12 + .../GTH_LDA/Ru_q16/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ru_q16/Ru.hgh | 16 + .../GTH_LDA/Ru_q8/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ru_q8/Ru.hgh | 14 + .../GTH_LDA/S_q6/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/S_q6/S.hgh | 10 + .../GTH_LDA/Sb_q5/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Sb_q5/Sb.hgh | 14 + .../GTH_LDA/Sc_q11/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Sc_q11/Sc.hgh | 15 + .../GTH_LDA/Sc_q3/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Sc_q3/Sc.hgh | 14 + .../GTH_LDA/Se_q6/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Se_q6/Se.hgh | 14 + .../GTH_LDA/Si_q4/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Si_q4/Si.hgh | 10 + pseudo-and-pao/GTH_LDA/Si_q4/SiCQ.ion | 5531 ++++++++++++ .../GTH_LDA/Sn_q4/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Sn_q4/Sn.hgh | 14 + .../GTH_LDA/Sr_q10/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Sr_q10/Sr.hgh | 14 + .../GTH_LDA/Sr_q2/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Sr_q2/Sr.hgh | 13 + .../GTH_LDA/Ta_q13/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ta_q13/Ta.hgh | 17 + .../GTH_LDA/Ta_q5/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ta_q5/Ta.hgh | 14 + .../GTH_LDA/Tc_q15/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Tc_q15/Tc.hgh | 16 + .../GTH_LDA/Tc_q7/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Tc_q7/Tc.hgh | 14 + .../GTH_LDA/Te_q6/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Te_q6/Te.hgh | 14 + .../GTH_LDA/Ti_q12/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ti_q12/Ti.hgh | 15 + .../GTH_LDA/Ti_q4/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Ti_q4/Ti.hgh | 14 + .../GTH_LDA/Tl_q13/Conquest_ion_input | 13 + pseudo-and-pao/GTH_LDA/Tl_q13/Tl.hgh | 15 + .../GTH_LDA/Tl_q3/Conquest_ion_input | 13 + 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-2.376061 0.000000 0.000000 0.000000 +3 + 1.012705 0.897931 0.289824 0.007267 + -0.748323 -0.018764 + 0.029787 +2 + 1.235842 0.130081 0.117263 + -0.277495 +1 + 1.016159 -0.038842 +1 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input new file mode 100644 index 000000000..03abca4d5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ag +%endblock + +%block Ag +Atom.PseudopotentialFile Ag.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ag_q11/Ag.hgh b/pseudo-and-pao/GTH_LDA/Ag_q11/Ag.hgh new file mode 100644 index 000000000..0a97b0a27 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ag_q11/Ag.hgh @@ -0,0 +1,15 @@ +2 3 +Ag 11.00 0.570000 1.017053 0.000000 0.000000 0.000000 +3 + 0.498900 2.990284 -1.515264 0.538172 + 3.912395 -1.389553 + 2.205847 +2 + 0.630009 1.813968 -0.551231 + 1.304450 +2 + 0.387660 -3.420076 0.449755 + -1.019949 +2 +4 2 10.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input new file mode 100644 index 000000000..03abca4d5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ag +%endblock + +%block Ag +Atom.PseudopotentialFile Ag.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ag_q19/Ag.hgh b/pseudo-and-pao/GTH_LDA/Ag_q19/Ag.hgh new file mode 100644 index 000000000..d5ff4f497 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ag_q19/Ag.hgh @@ -0,0 +1,16 @@ +2 3 +Ag 19.00 0.400000 26.102135 -5.217344 0.000000 0.000000 +2 + 0.308145 1.556928 3.688114 + -4.761335 +2 + 0.421004 0.245508 -0.890601 + 1.053773 +2 + 0.447222 1.870119 -3.093688 + 3.507912 +4 +4 0 2.0 0 +4 1 6.0 0 +4 2 10.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input new file mode 100644 index 000000000..03abca4d5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ag +%endblock + +%block Ag +Atom.PseudopotentialFile Ag.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Al_q3/Al.hgh b/pseudo-and-pao/GTH_LDA/Al_q3/Al.hgh new file mode 100644 index 000000000..4a2d98036 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Al_q3/Al.hgh @@ -0,0 +1,10 @@ +1 3 +Al 3.00 0.450000 -8.491351 0.000000 0.000000 0.000000 +2 + 0.460104 5.088340 -1.037843 + 2.679700 +1 + 0.536744 2.193438 +2 +3 0 2.0 0 +3 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input new file mode 100644 index 000000000..706e1e4f3 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Al +%endblock + +%block Al +Atom.PseudopotentialFile Al.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ar_q8/Ar.hgh b/pseudo-and-pao/GTH_LDA/Ar_q8/Ar.hgh new file mode 100644 index 000000000..e8362e331 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ar_q8/Ar.hgh @@ -0,0 +1,10 @@ +1 3 +Ar 8.00 0.400000 -7.100000 0.000000 0.000000 0.000000 +2 + 0.317381 10.249487 -2.169845 + 5.602516 +1 + 0.351619 4.978801 +2 +3 0 2.0 0 +3 1 6.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input new file mode 100644 index 000000000..64c18fae7 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ar +%endblock + +%block Ar +Atom.PseudopotentialFile Ar.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/As_q5/As.hgh b/pseudo-and-pao/GTH_LDA/As_q5/As.hgh new file mode 100644 index 000000000..409ee3fcc --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/As_q5/As.hgh @@ -0,0 +1,14 @@ +2 3 +As 5.00 0.520000 0.000000 0.000000 0.000000 0.000000 +3 + 0.456400 4.560761 -0.655459 -0.335174 + 1.692389 0.865415 + -1.373804 +2 + 0.550562 1.812247 0.273292 + -0.646727 +1 + 0.685283 0.312373 +2 +4 0 2.0 0 +4 1 3.0 0 diff --git a/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input new file mode 100644 index 000000000..085f76f89 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 As +%endblock + +%block As +Atom.PseudopotentialFile As.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Au_q1/Au.hgh b/pseudo-and-pao/GTH_LDA/Au_q1/Au.hgh new file mode 100644 index 000000000..75c38d03f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Au_q1/Au.hgh @@ -0,0 +1,12 @@ +1 3 +Au 1.00 0.650000 -1.963712 -1.698123 0.000000 0.000000 +3 + 0.919308 1.539599 0.181557 -0.193238 + -0.468779 0.498938 + -0.792039 +3 + 1.140351 0.471229 0.210248 -0.062360 + -0.497538 0.147570 + -0.209758 +1 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input new file mode 100644 index 000000000..85ec2783a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Au +%endblock + +%block Au +Atom.PseudopotentialFile Au.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Au_q11/Au.hgh b/pseudo-and-pao/GTH_LDA/Au_q11/Au.hgh new file mode 100644 index 000000000..bb6597a3f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Au_q11/Au.hgh @@ -0,0 +1,14 @@ +2 3 +Au 11.00 0.590000 11.604428 0.000000 0.000000 0.000000 +2 + 0.521180 2.538614 -1.046137 + 2.701113 +2 + 0.630613 0.394853 -0.869592 + 2.057831 +2 + 0.440706 -4.719070 0.727771 + -1.650429 +2 +5 2 10.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input new file mode 100644 index 000000000..85ec2783a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Au +%endblock + +%block Au +Atom.PseudopotentialFile Au.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Au_q19/Au.hgh b/pseudo-and-pao/GTH_LDA/Au_q19/Au.hgh new file mode 100644 index 000000000..4985b1bb2 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Au_q19/Au.hgh @@ -0,0 +1,17 @@ +2 3 +Au 19.00 0.490000 9.073226 -0.340134 0.000000 0.000000 +3 + 0.288038 -5.901820 26.425374 -15.508378 + -59.339390 40.042459 + -31.782717 +2 + 0.355867 -7.088587 8.197964 + -9.699962 +2 + 0.333862 -8.825723 9.565353 + -10.846091 +4 +5 0 2.0 0 +5 1 6.0 0 +5 2 10.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input new file mode 100644 index 000000000..85ec2783a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Au +%endblock + +%block Au +Atom.PseudopotentialFile Au.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/B_q3/B.hgh b/pseudo-and-pao/GTH_LDA/B_q3/B.hgh new file mode 100644 index 000000000..fb9965d33 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/B_q3/B.hgh @@ -0,0 +1,9 @@ +1 3 +B 3.00 0.433930 -5.578642 0.804251 0.000000 0.000000 +1 + 0.373843 6.233928 +0 + 0.360393 +2 +2 0 2.0 0 +2 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input new file mode 100644 index 000000000..9a4ebd20b --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 B +%endblock + +%block B +Atom.PseudopotentialFile B.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ba_q10/Ba.hgh b/pseudo-and-pao/GTH_LDA/Ba_q10/Ba.hgh new file mode 100644 index 000000000..abfbac613 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ba_q10/Ba.hgh @@ -0,0 +1,16 @@ +3 3 +Ba 10.00 0.540000 24.478653 -2.500850 0.000000 0.000000 +2 + 0.514776 1.046729 0.378475 + -0.977217 +2 + 0.375190 -0.202439 -0.287492 + 0.680331 +1 + 0.665403 0.378418 +1 + 0.304920 -18.795208 +3 +5 0 2.0 0 +5 1 6.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ba_q10/BaCQ.ion b/pseudo-and-pao/GTH_LDA/Ba_q10/BaCQ.ion new file mode 100644 index 000000000..9938e564f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ba_q10/BaCQ.ion @@ -0,0 +1,7585 @@ + + + Git Branch: f-implement-gthhgh-pseudopotentials; tag, hash: v1.1-110-g8b2e3b4a + Date generated : 2024/05/31 at 17:15 + + + Hamann input file name: Ba.hgh (appended at end of file) + Core radii (bohr) : l=0 3.271 l=1 2.516 l=2 0.000 l=3 0.000 + 3 valence shells : 5s 5p 6s + XC functional code : 000001 + XC description : LDA PZ81 + + +Ba basis set with LDA PZ81 functional +n = 5, l = 0, 2 zetas + Radii: 7.27 4.79 +n = 5, l = 1, 2 zetas + Radii: 7.27 4.79 +n = 6, l = 0, 2 zetas + Radii: 7.27 4.79 +n = 6, l = 1, 1 zetas, polarisation shell + Radii: 7.27 + + + Ba ca nrl nc + + +Ba # Element symbol +Ba # Label + 56.00 # Atomic number + 10.0000000000 # Valence charge + 137.3300000000 # Mass + 0.0000000000 # Self energy + 1 7 # Lmax for basis, no of orbitals + 3 6 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 5 1 0 2.000000 #orbital l, n, z, is_polarized, population + 728 0.0100048903499340 7.2735552844020264 + 0.00000000000 0.00017493873 + 0.01000489035 0.00024784193 + 0.02000978070 0.00046659890 + 0.03001467105 0.00083135143 + 0.04001956140 0.00134233469 + 0.05002445175 0.00199987577 + 0.06002934210 0.00280439181 + 0.07003423245 0.00375638759 + 0.08003912280 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+Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Co_q17/Co.hgh b/pseudo-and-pao/GTH_LDA/Co_q17/Co.hgh new file mode 100644 index 000000000..322082677 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Co_q17/Co.hgh @@ -0,0 +1,15 @@ +2 3 +Co 17.00 0.355000 3.418391 0.482078 0.000000 0.000000 +2 + 0.259140 11.195226 3.038675 + -7.845825 +2 + 0.251425 -0.551464 1.960436 + -4.639237 +1 + 0.221665 -12.075354 +4 +3 0 2.0 0 +3 1 6.0 0 +3 2 7.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input new file mode 100644 index 000000000..088e8aeef --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Co +%endblock + +%block Co +Atom.PseudopotentialFile Co.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Co_q9/Co.hgh b/pseudo-and-pao/GTH_LDA/Co_q9/Co.hgh new file mode 100644 index 000000000..87a86b6f4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Co_q9/Co.hgh @@ -0,0 +1,14 @@ +2 3 +Co 9.00 0.580000 0.000000 0.000000 0.000000 0.000000 +3 + 0.440457 3.334978 -1.112766 0.754134 + 2.873150 -1.947165 + 3.091028 +2 + 0.610048 1.634005 -0.150473 + 0.356083 +1 + 0.291661 -10.358800 +2 +3 2 7.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input new file mode 100644 index 000000000..088e8aeef --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Co +%endblock + +%block Co +Atom.PseudopotentialFile Co.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input new file mode 100644 index 000000000..c8c674bd3 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cr +%endblock + +%block Cr +Atom.PseudopotentialFile Cr.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Cr_q14/Cr.hgh b/pseudo-and-pao/GTH_LDA/Cr_q14/Cr.hgh new file mode 100644 index 000000000..50df7706a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cr_q14/Cr.hgh @@ -0,0 +1,15 @@ +2 3 +Cr 14.00 0.370000 5.113362 -0.646819 0.000000 0.000000 +2 + 0.306011 8.617835 1.602522 + -4.137695 +2 + 0.241090 3.161588 2.126791 + -5.032906 +1 + 0.219577 -11.157868 +4 +3 0 2.0 0 +3 1 6.0 0 +3 2 5.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input new file mode 100644 index 000000000..c8c674bd3 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cr +%endblock + +%block Cr +Atom.PseudopotentialFile Cr.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Cr_q6/Cr.hgh b/pseudo-and-pao/GTH_LDA/Cr_q6/Cr.hgh new file mode 100644 index 000000000..0afbd5280 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cr_q6/Cr.hgh @@ -0,0 +1,14 @@ +2 3 +Cr 6.00 0.660000 0.000000 0.000000 0.000000 0.000000 +3 + 0.498578 2.400756 -0.802613 0.720258 + 2.072337 -1.859698 + 2.952179 +2 + 0.719768 1.145557 -0.117576 + 0.278236 +1 + 0.354341 -6.615878 +2 +3 2 5.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input new file mode 100644 index 000000000..9e0827879 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cs +%endblock + +%block Cs +Atom.PseudopotentialFile Cs.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Cs_q1/Cs.hgh b/pseudo-and-pao/GTH_LDA/Cs_q1/Cs.hgh new file mode 100644 index 000000000..770090da6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cs_q1/Cs.hgh @@ -0,0 +1,13 @@ +2 3 +Cs 1.00 1.200000 0.000000 0.000000 0.000000 0.000000 +3 + 1.224737 0.611527 -0.092886 -0.071735 + 0.239830 0.185218 + -0.294024 +2 + 1.280478 0.244893 -0.096043 + 0.227279 +1 + 1.107522 -0.542163 +1 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input new file mode 100644 index 000000000..9e0827879 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cs +%endblock + +%block Cs +Atom.PseudopotentialFile Cs.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh b/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh new file mode 100644 index 000000000..0bf50227b --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh @@ -0,0 +1,16 @@ +3 3 +Cs 9.00 0.540000 35.234438 -3.318070 0.000000 0.000000 +2 + 0.456821 -0.282378 1.077059 + -2.780956 +2 + 0.362467 -2.696733 0.968099 + -2.290940 +1 + 0.761462 0.183754 +1 + 0.333507 -17.948259 +3 +5 0 2.0 0 +5 1 6.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input new file mode 100644 index 000000000..03fa57cd6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cu +%endblock + +%block Cu +Atom.PseudopotentialFile Cu.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Cu_q1/Cu.hgh b/pseudo-and-pao/GTH_LDA/Cu_q1/Cu.hgh new file mode 100644 index 000000000..cd7fad497 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q1/Cu.hgh @@ -0,0 +1,13 @@ +2 3 +Cu 1.00 0.580000 0.000000 0.000000 0.000000 0.000000 +3 + 0.843283 0.975787 0.318386 -0.032507 + -0.822070 0.083931 + -0.133237 +2 + 1.089543 0.024580 0.105222 + -0.249001 +1 + 1.291602 -0.065292 +1 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input new file mode 100644 index 000000000..03fa57cd6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cu +%endblock + +%block Cu +Atom.PseudopotentialFile Cu.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Cu_q11/Cu.hgh b/pseudo-and-pao/GTH_LDA/Cu_q11/Cu.hgh new file mode 100644 index 000000000..2e4ba1441 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q11/Cu.hgh @@ -0,0 +1,14 @@ +2 3 +Cu 11.00 0.530000 0.000000 0.000000 0.000000 0.000000 +3 + 0.423734 3.888050 -1.269015 0.558725 + 3.276584 -1.442622 + 2.290091 +2 + 0.572177 1.751272 -0.158442 + 0.374943 +1 + 0.266143 -12.676957 +2 +3 2 10.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input new file mode 100644 index 000000000..03fa57cd6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cu +%endblock + +%block Cu +Atom.PseudopotentialFile Cu.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Cu_q19/Cu.hgh b/pseudo-and-pao/GTH_LDA/Cu_q19/Cu.hgh new file mode 100644 index 000000000..9cef16eda --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q19/Cu.hgh @@ -0,0 +1,15 @@ +2 3 +Cu 19.00 0.345000 0.381589 1.386801 0.000000 0.000000 +2 + 0.251319 0.034004 11.198623 + -14.457360 +2 + 0.220381 -14.271601 16.044035 + -18.983558 +1 + 0.217739 -12.508310 +4 +3 0 2.0 0 +3 1 6.0 0 +3 2 10.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input new file mode 100644 index 000000000..a80ca4f46 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 F +%endblock + +%block F +Atom.PseudopotentialFile F.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/F_q7/F.hgh b/pseudo-and-pao/GTH_LDA/F_q7/F.hgh new file mode 100644 index 000000000..02306a720 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/F_q7/F.hgh @@ -0,0 +1,9 @@ +1 3 +F 7.00 0.218525 -21.307361 3.072869 0.000000 0.000000 +1 + 0.195567 23.584942 +0 + 0.174268 +2 +2 0 2.0 0 +2 1 5.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input new file mode 100644 index 000000000..5784eb55d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Fe +%endblock + +%block Fe +Atom.PseudopotentialFile Fe.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Fe_q16/Fe.hgh b/pseudo-and-pao/GTH_LDA/Fe_q16/Fe.hgh new file mode 100644 index 000000000..da65b47bd --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Fe_q16/Fe.hgh @@ -0,0 +1,15 @@ +2 3 +Fe 16.00 0.360000 5.392507 -0.030066 0.000000 0.000000 +2 + 0.269268 10.193723 2.647177 + -6.834982 +2 + 0.247686 0.145613 2.212172 + -5.234954 +1 + 0.223021 -12.026941 +4 +3 0 2.0 0 +3 1 6.0 0 +3 2 6.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input new file mode 100644 index 000000000..5784eb55d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Fe +%endblock + +%block Fe +Atom.PseudopotentialFile Fe.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Fe_q8/Fe.hgh b/pseudo-and-pao/GTH_LDA/Fe_q8/Fe.hgh new file mode 100644 index 000000000..dae2f4fa4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Fe_q8/Fe.hgh @@ -0,0 +1,14 @@ +2 3 +Fe 8.00 0.610000 0.000000 0.000000 0.000000 0.000000 +3 + 0.454482 3.016640 -1.000406 0.794782 + 2.583038 -2.052117 + 3.257635 +2 + 0.638903 1.499642 -0.138129 + 0.326874 +1 + 0.308732 -9.145354 +2 +3 2 6.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input new file mode 100644 index 000000000..124cf00b4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ga +%endblock + +%block Ga +Atom.PseudopotentialFile Ga.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ga_q13/Ga.hgh b/pseudo-and-pao/GTH_LDA/Ga_q13/Ga.hgh new file mode 100644 index 000000000..49d8520e2 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ga_q13/Ga.hgh @@ -0,0 +1,15 @@ +2 3 +Ga 13.00 0.490000 0.000000 0.000000 0.000000 0.000000 +3 + 0.395302 12.457037 -7.085417 1.847127 + 12.151587 -4.769262 + 3.785485 +2 + 0.580854 1.578986 0.328693 + -0.388914 +1 + 0.239081 -16.135751 +3 +3 2 10.0 0 +4 0 2.0 0 +4 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input new file mode 100644 index 000000000..124cf00b4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ga +%endblock + +%block Ga +Atom.PseudopotentialFile Ga.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ga_q3/Ga.hgh b/pseudo-and-pao/GTH_LDA/Ga_q3/Ga.hgh new file mode 100644 index 000000000..b6eb4213a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ga_q3/Ga.hgh @@ -0,0 +1,14 @@ +2 3 +Ga 3.00 0.560000 0.000000 0.000000 0.000000 0.000000 +3 + 0.610791 2.369325 0.096443 -0.134625 + -0.249015 0.347599 + -0.551796 +2 + 0.704596 0.746305 0.216838 + -0.513132 +1 + 0.982580 0.075437 +2 +4 0 2.0 0 +4 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input new file mode 100644 index 000000000..31965afea --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ge +%endblock + +%block Ge +Atom.PseudopotentialFile Ge.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ge_q4/Ge.hgh b/pseudo-and-pao/GTH_LDA/Ge_q4/Ge.hgh new file mode 100644 index 000000000..971befde1 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ge_q4/Ge.hgh @@ -0,0 +1,14 @@ +2 3 +Ge 4.00 0.540000 0.000000 0.000000 0.000000 0.000000 +3 + 0.493743 3.826891 -0.426118 -0.327956 + 1.100231 0.846778 + -1.344218 +2 + 0.601064 1.362518 0.265112 + -0.627370 +1 + 0.788369 0.191205 +2 +4 0 2.0 0 +4 1 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input new file mode 100644 index 000000000..394eeb99d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 H +%endblock + +%block H +Atom.PseudopotentialFile H.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/H_q1/H.hgh b/pseudo-and-pao/GTH_LDA/H_q1/H.hgh new file mode 100644 index 000000000..060375cfc --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/H_q1/H.hgh @@ -0,0 +1,4 @@ +-1 3 +H 1.00 0.200000 -4.180237 0.725075 0.000000 0.000000 +1 +1 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input new file mode 100644 index 000000000..33bb8a950 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 He +%endblock + +%block He +Atom.PseudopotentialFile He.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/He_q2/He.hgh b/pseudo-and-pao/GTH_LDA/He_q2/He.hgh new file mode 100644 index 000000000..2fda6514d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/He_q2/He.hgh @@ -0,0 +1,4 @@ +-1 3 +He 2.00 0.200000 -9.112023 1.698368 0.000000 0.000000 +1 +1 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input new file mode 100644 index 000000000..8d89050e3 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Hf +%endblock + +%block Hf +Atom.PseudopotentialFile Hf.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Hf_q12/Hf.hgh b/pseudo-and-pao/GTH_LDA/Hf_q12/Hf.hgh new file mode 100644 index 000000000..a177500bd --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Hf_q12/Hf.hgh @@ -0,0 +1,17 @@ +2 3 +Hf 12.00 0.560000 5.134801 0.529191 0.000000 0.000000 +3 + 0.422810 2.564442 2.329109 0.270754 + -6.013732 -0.699083 + 1.109760 +2 + 0.472681 -1.025275 0.791296 + -1.872548 +2 + 0.426388 1.459363 2.329480 + -5.282764 +4 +5 0 2.0 0 +5 1 6.0 0 +5 2 2.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input new file mode 100644 index 000000000..6a62a1aa7 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Hg +%endblock + +%block Hg +Atom.PseudopotentialFile Hg.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Hg_q12/Hg.hgh b/pseudo-and-pao/GTH_LDA/Hg_q12/Hg.hgh new file mode 100644 index 000000000..f9198cf03 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Hg_q12/Hg.hgh @@ -0,0 +1,14 @@ +2 3 +Hg 12.00 0.570000 2.134572 0.000000 0.000000 0.000000 +2 + 0.521802 3.293920 -1.805198 + 4.661001 +2 + 0.621648 2.100960 -0.714150 + 1.689988 +2 + 0.401894 -1.669886 1.090607 + -2.473265 +2 +5 2 10.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input new file mode 100644 index 000000000..6a62a1aa7 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Hg +%endblock + +%block Hg +Atom.PseudopotentialFile Hg.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Hg_q2/Hg.hgh b/pseudo-and-pao/GTH_LDA/Hg_q2/Hg.hgh new file mode 100644 index 000000000..9ef46de03 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Hg_q2/Hg.hgh @@ -0,0 +1,13 @@ +2 3 +Hg 2.00 0.640000 -3.296329 0.000000 0.000000 0.000000 +3 + 0.812108 1.765041 0.180530 -0.195166 + -0.466127 0.503915 + -0.799941 +2 + 1.053714 0.474056 0.224733 + -0.531816 +1 + 1.100000 0.120638 +1 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input new file mode 100644 index 000000000..065e24905 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 I +%endblock + +%block I +Atom.PseudopotentialFile I.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/I_q7/I.hgh b/pseudo-and-pao/GTH_LDA/I_q7/I.hgh new file mode 100644 index 000000000..0025d964c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/I_q7/I.hgh @@ -0,0 +1,14 @@ +2 3 +I 7.00 0.560000 14.661825 0.000000 0.000000 0.000000 +3 + 0.552830 1.338054 0.323336 -0.114043 + -0.834851 0.294458 + -0.467438 +2 + 0.562251 0.674496 0.244159 + -0.577787 +1 + 0.794325 0.224345 +2 +5 0 2.0 0 +5 1 5.0 0 diff --git a/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input new file mode 100644 index 000000000..d52d31a24 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 In +%endblock + +%block In +Atom.PseudopotentialFile In.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/In_q13/In.hgh b/pseudo-and-pao/GTH_LDA/In_q13/In.hgh new file mode 100644 index 000000000..51621ba4e --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/In_q13/In.hgh @@ -0,0 +1,16 @@ +2 3 +In 13.00 0.530000 2.395404 0.000000 0.000000 0.000000 +3 + 0.474081 3.554411 -1.841269 0.381831 + 4.754135 -0.985883 + 1.565040 +2 + 0.559819 2.223664 -0.860062 + 2.035278 +2 + 0.360488 -4.566414 0.341207 + -0.773785 +3 +4 2 10.0 0 +5 0 2.0 0 +5 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input new file mode 100644 index 000000000..d52d31a24 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 In +%endblock + +%block In +Atom.PseudopotentialFile In.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/In_q3/In.hgh b/pseudo-and-pao/GTH_LDA/In_q3/In.hgh new file mode 100644 index 000000000..c7e520171 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/In_q3/In.hgh @@ -0,0 +1,14 @@ +2 3 +In 3.00 0.610000 2.865777 0.000000 0.000000 0.000000 +3 + 0.770602 1.256194 0.153856 -0.067905 + -0.397255 0.175331 + -0.278329 +2 + 0.858132 0.494459 0.160913 + -0.380789 +1 + 1.088691 0.129208 +2 +5 0 2.0 0 +5 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input new file mode 100644 index 000000000..0cd0aed58 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ir +%endblock + +%block Ir +Atom.PseudopotentialFile Ir.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ir_q17/Ir.hgh b/pseudo-and-pao/GTH_LDA/Ir_q17/Ir.hgh new file mode 100644 index 000000000..c0b1d9883 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ir_q17/Ir.hgh @@ -0,0 +1,17 @@ +2 3 +Ir 17.00 0.510000 4.904509 1.313786 0.000000 0.000000 +3 + 0.404469 3.243278 2.833285 0.721429 + -7.315509 -1.862721 + 2.956978 +2 + 0.411426 -0.380574 1.480880 + -3.504403 +2 + 0.376428 0.754315 2.590887 + -5.875580 +4 +5 0 2.0 0 +5 1 6.0 0 +5 2 7.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input new file mode 100644 index 000000000..0cd0aed58 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ir +%endblock + +%block Ir +Atom.PseudopotentialFile Ir.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ir_q9/Ir.hgh b/pseudo-and-pao/GTH_LDA/Ir_q9/Ir.hgh new file mode 100644 index 000000000..fd4c85665 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ir_q9/Ir.hgh @@ -0,0 +1,14 @@ +2 3 +Ir 9.00 0.641000 10.720016 0.000000 0.000000 0.000000 +2 + 0.509960 2.445999 -1.088710 + 2.811037 +2 + 0.684971 0.461792 -0.551347 + 1.304726 +2 + 0.471745 -4.545484 0.721156 + -1.635428 +2 +5 2 7.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input new file mode 100644 index 000000000..2412a637a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 K +%endblock + +%block K +Atom.PseudopotentialFile K.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/K_q1/K.hgh b/pseudo-and-pao/GTH_LDA/K_q1/K.hgh new file mode 100644 index 000000000..a6fd51450 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/K_q1/K.hgh @@ -0,0 +1,13 @@ +2 3 +K 1.00 0.950000 0.000000 0.000000 0.000000 0.000000 +3 + 0.955364 0.914612 -0.111368 -0.073247 + 0.287551 0.189123 + -0.300224 +2 + 1.086411 0.315462 -0.028817 + 0.068194 +1 + 0.720606 -1.529514 +1 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input new file mode 100644 index 000000000..2412a637a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 K +%endblock + +%block K +Atom.PseudopotentialFile K.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/K_q9/K.hgh b/pseudo-and-pao/GTH_LDA/K_q9/K.hgh new file mode 100644 index 000000000..c15426aa5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/K_q9/K.hgh @@ -0,0 +1,12 @@ +1 3 +K 9.00 0.400000 -4.989348 -0.756048 0.000000 0.000000 +2 + 0.294826 11.238705 -2.737339 + 7.067779 +2 + 0.322359 5.256702 -0.396777 + 0.938947 +3 +3 0 2.0 0 +3 1 6.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input new file mode 100644 index 000000000..c5645577a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Kr +%endblock + +%block Kr +Atom.PseudopotentialFile Kr.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Kr_q8/Kr.hgh b/pseudo-and-pao/GTH_LDA/Kr_q8/Kr.hgh new file mode 100644 index 000000000..a393aeae8 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Kr_q8/Kr.hgh @@ -0,0 +1,14 @@ +2 3 +Kr 8.00 0.500000 0.000000 0.000000 0.000000 0.000000 +3 + 0.410759 5.911194 -0.761960 -0.355732 + 1.967372 0.918497 + -1.458069 +2 + 0.430256 3.524357 0.292084 + -0.691198 +1 + 0.517120 0.629228 +2 +4 0 2.0 0 +4 1 6.0 0 diff --git a/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input new file mode 100644 index 000000000..a9ad6e64b --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 La +%endblock + +%block La +Atom.PseudopotentialFile La.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/La_q11/La.hgh b/pseudo-and-pao/GTH_LDA/La_q11/La.hgh new file mode 100644 index 000000000..32cfb6475 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/La_q11/La.hgh @@ -0,0 +1,18 @@ +3 3 +La 11.00 0.535000 19.909308 -1.474830 0.000000 0.000000 +2 + 0.551775 1.293272 0.434479 + -1.121819 +3 + 0.476308 1.172527 0.350236 0.008876 + -0.828810 -0.021005 + 0.029857 +1 + 0.626672 0.328377 +1 + 0.299310 -18.269439 +4 +5 0 2.0 0 +5 1 6.0 0 +5 2 1.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input new file mode 100644 index 000000000..9e7fd5766 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Li +%endblock + +%block Li +Atom.PseudopotentialFile Li.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Li_q1/Li.hgh b/pseudo-and-pao/GTH_LDA/Li_q1/Li.hgh new file mode 100644 index 000000000..00973003a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Li_q1/Li.hgh @@ -0,0 +1,8 @@ +1 3 +Li 1.00 0.787553 -1.892612 0.286060 0.000000 0.000000 +1 + 0.666375 1.858811 +1 + 1.079306 -0.005895 +1 +2 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input new file mode 100644 index 000000000..9e7fd5766 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Li +%endblock + +%block Li +Atom.PseudopotentialFile Li.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh b/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh new file mode 100644 index 000000000..af676d3a7 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh @@ -0,0 +1,5 @@ +-1 3 +Li 3.00 0.400000 -14.034868 9.553476 -1.766488 0.084370 +2 +1 0 2.0 0 +2 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input new file mode 100644 index 000000000..771f26aea --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mg +%endblock + +%block Mg +Atom.PseudopotentialFile Mg.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Mg_q10/Mg.hgh b/pseudo-and-pao/GTH_LDA/Mg_q10/Mg.hgh new file mode 100644 index 000000000..1a57d5258 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mg_q10/Mg.hgh @@ -0,0 +1,10 @@ +1 3 +Mg 10.00 0.210950 -19.419008 2.871331 0.000000 0.000000 +1 + 0.141547 40.316626 +1 + 0.105469 -10.891113 +3 +2 0 2.0 0 +2 1 6.0 0 +3 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input new file mode 100644 index 000000000..771f26aea --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mg +%endblock + +%block Mg +Atom.PseudopotentialFile Mg.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Mg_q2/Mg.hgh b/pseudo-and-pao/GTH_LDA/Mg_q2/Mg.hgh new file mode 100644 index 000000000..b5185d96f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mg_q2/Mg.hgh @@ -0,0 +1,9 @@ +1 3 +Mg 2.00 0.651812 -2.864297 0.000000 0.000000 0.000000 +2 + 0.556478 2.970957 -0.515084 + 1.329941 +1 + 0.677569 1.049881 +1 +3 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input new file mode 100644 index 000000000..edd84aba6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mn +%endblock + +%block Mn +Atom.PseudopotentialFile Mn.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Mn_q15/Mn.hgh b/pseudo-and-pao/GTH_LDA/Mn_q15/Mn.hgh new file mode 100644 index 000000000..74604db15 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mn_q15/Mn.hgh @@ -0,0 +1,15 @@ +2 3 +Mn 15.00 0.365000 6.748683 -0.576569 0.000000 0.000000 +2 + 0.280753 9.379532 2.159297 + -5.575280 +2 + 0.254536 0.371176 1.787103 + -4.229057 +1 + 0.221422 -12.115385 +4 +3 0 2.0 0 +3 1 6.0 0 +3 2 5.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input new file mode 100644 index 000000000..edd84aba6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mn +%endblock + +%block Mn +Atom.PseudopotentialFile Mn.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Mn_q7/Mn.hgh b/pseudo-and-pao/GTH_LDA/Mn_q7/Mn.hgh new file mode 100644 index 000000000..b2db4876f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mn_q7/Mn.hgh @@ -0,0 +1,14 @@ +2 3 +Mn 7.00 0.640000 0.000000 0.000000 0.000000 0.000000 +3 + 0.481246 2.799031 -0.962863 0.625950 + 2.486101 -1.616195 + 2.565630 +2 + 0.669304 1.368776 -0.133857 + 0.316763 +1 + 0.327763 -7.995418 +2 +3 2 5.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input new file mode 100644 index 000000000..6cf5bcf96 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mo +%endblock + +%block Mo +Atom.PseudopotentialFile Mo.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Mo_q14/Mo.hgh b/pseudo-and-pao/GTH_LDA/Mo_q14/Mo.hgh new file mode 100644 index 000000000..9f79fbff5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mo_q14/Mo.hgh @@ -0,0 +1,16 @@ +2 3 +Mo 14.00 0.430000 16.237452 1.496536 0.000000 0.000000 +2 + 0.376255 3.362426 2.048528 + -5.289276 +2 + 0.361734 -0.379571 1.718923 + -4.067713 +2 + 0.525828 -1.543211 -0.473760 + 1.074388 +4 +4 0 2.0 0 +4 1 6.0 0 +4 2 5.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input new file mode 100644 index 000000000..6cf5bcf96 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mo +%endblock + +%block Mo +Atom.PseudopotentialFile Mo.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Mo_q6/Mo.hgh b/pseudo-and-pao/GTH_LDA/Mo_q6/Mo.hgh new file mode 100644 index 000000000..1251c668f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Mo_q6/Mo.hgh @@ -0,0 +1,14 @@ +2 3 +Mo 6.00 0.699000 7.995868 0.000000 0.000000 0.000000 +2 + 0.678126 1.289607 -0.386568 + 0.998113 +2 + 0.800771 0.301412 -0.313389 + 0.741615 +2 + 0.453384 -2.809708 3.007755 + -6.820946 +2 +4 2 5.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input new file mode 100644 index 000000000..27e83ecda --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 N +%endblock + +%block N +Atom.PseudopotentialFile N.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/N_q5/N.hgh b/pseudo-and-pao/GTH_LDA/N_q5/N.hgh new file mode 100644 index 000000000..7d136e8a5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/N_q5/N.hgh @@ -0,0 +1,9 @@ +1 3 +N 5.00 0.289179 -12.234820 1.766407 0.000000 0.000000 +1 + 0.256605 13.552243 +0 + 0.270134 +2 +2 0 2.0 0 +2 1 3.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input new file mode 100644 index 000000000..5bce94cc8 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Na +%endblock + +%block Na +Atom.PseudopotentialFile Na.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Na_q1/Na.hgh b/pseudo-and-pao/GTH_LDA/Na_q1/Na.hgh new file mode 100644 index 000000000..24246309a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Na_q1/Na.hgh @@ -0,0 +1,9 @@ +1 3 +Na 1.00 0.885509 -1.238867 0.000000 0.000000 0.000000 +2 + 0.661104 1.847271 -0.225409 + 0.582004 +1 + 0.857119 0.471133 +1 +3 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input new file mode 100644 index 000000000..5bce94cc8 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Na +%endblock + +%block Na +Atom.PseudopotentialFile Na.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Na_q9/Na.hgh b/pseudo-and-pao/GTH_LDA/Na_q9/Na.hgh new file mode 100644 index 000000000..3ba346891 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Na_q9/Na.hgh @@ -0,0 +1,10 @@ +1 3 +Na 9.00 0.246318 -7.545593 1.125997 0.000000 0.000000 +1 + 0.141251 36.556987 +1 + 0.139668 -10.392083 +3 +2 0 2.0 0 +2 1 6.0 0 +3 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input new file mode 100644 index 000000000..199027f21 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Nb +%endblock + +%block Nb +Atom.PseudopotentialFile Nb.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Nb_q13/Nb.hgh b/pseudo-and-pao/GTH_LDA/Nb_q13/Nb.hgh new file mode 100644 index 000000000..9f5bcc508 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Nb_q13/Nb.hgh @@ -0,0 +1,16 @@ +2 3 +Nb 13.00 0.460000 13.505394 0.752434 0.000000 0.000000 +2 + 0.393708 3.222025 1.781317 + -4.599342 +2 + 0.403626 -0.822037 0.949685 + -2.247366 +2 + 0.513644 -1.489848 -0.363269 + 0.823817 +4 +4 0 2.0 0 +4 1 6.0 0 +4 2 4.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input new file mode 100644 index 000000000..199027f21 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Nb +%endblock + +%block Nb +Atom.PseudopotentialFile Nb.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Nb_q5/Nb.hgh b/pseudo-and-pao/GTH_LDA/Nb_q5/Nb.hgh new file mode 100644 index 000000000..df161fbfa --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Nb_q5/Nb.hgh @@ -0,0 +1,14 @@ +2 3 +Nb 5.00 0.724000 4.021058 0.000000 0.000000 0.000000 +2 + 0.699708 1.532651 -0.553164 + 1.428264 +2 + 0.846672 0.609675 -0.252189 + 0.596788 +2 + 0.516072 -2.696830 0.747410 + -1.694967 +2 +4 2 4.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input new file mode 100644 index 000000000..58b2d08d1 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ne +%endblock + +%block Ne +Atom.PseudopotentialFile Ne.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ne_q8/Ne.hgh b/pseudo-and-pao/GTH_LDA/Ne_q8/Ne.hgh new file mode 100644 index 000000000..0806863df --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ne_q8/Ne.hgh @@ -0,0 +1,10 @@ +1 3 +Ne 8.00 0.190000 -27.692852 4.005906 0.000000 0.000000 +2 + 0.179488 28.506098 0.416828 + -1.076245 +1 + 0.214913 -0.000090 +2 +2 0 2.0 0 +2 1 6.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input new file mode 100644 index 000000000..78a71486a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ni +%endblock + +%block Ni +Atom.PseudopotentialFile Ni.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ni_q10/Ni.hgh b/pseudo-and-pao/GTH_LDA/Ni_q10/Ni.hgh new file mode 100644 index 000000000..c12b87a44 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ni_q10/Ni.hgh @@ -0,0 +1,14 @@ +2 3 +Ni 10.00 0.560000 0.000000 0.000000 0.000000 0.000000 +3 + 0.425399 3.619651 -1.196351 0.746222 + 3.088965 -1.926736 + 3.058598 +2 + 0.584081 1.742220 -0.163259 + 0.386341 +1 + 0.278113 -11.608428 +2 +3 2 8.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input new file mode 100644 index 000000000..78a71486a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ni +%endblock + +%block Ni +Atom.PseudopotentialFile Ni.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ni_q18/Ni.hgh b/pseudo-and-pao/GTH_LDA/Ni_q18/Ni.hgh new file mode 100644 index 000000000..f8143adcf --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ni_q18/Ni.hgh @@ -0,0 +1,15 @@ +2 3 +Ni 18.00 0.350000 3.610311 0.449638 0.000000 0.000000 +2 + 0.245105 12.161131 3.516254 + -9.078929 +2 + 0.234741 -0.820624 2.547747 + -6.029071 +1 + 0.214949 -13.395062 +4 +3 0 2.0 0 +3 1 6.0 0 +3 2 8.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input new file mode 100644 index 000000000..7ddfad4e1 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 O +%endblock + +%block O +Atom.PseudopotentialFile O.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/O_q6/O.hgh b/pseudo-and-pao/GTH_LDA/O_q6/O.hgh new file mode 100644 index 000000000..721cecb14 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/O_q6/O.hgh @@ -0,0 +1,9 @@ +1 3 +O 6.00 0.247621 -16.580318 2.395701 0.000000 0.000000 +1 + 0.221786 18.266917 +0 + 0.256829 +2 +2 0 2.0 0 +2 1 4.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input new file mode 100644 index 000000000..da26fcf0a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Os +%endblock + +%block Os +Atom.PseudopotentialFile Os.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Os_q16/Os.hgh b/pseudo-and-pao/GTH_LDA/Os_q16/Os.hgh new file mode 100644 index 000000000..b60b1e0bf --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Os_q16/Os.hgh @@ -0,0 +1,17 @@ +2 3 +Os 16.00 0.520000 5.613073 0.921955 0.000000 0.000000 +3 + 0.410578 2.785758 2.591851 0.548220 + -6.692130 -1.415499 + 2.247034 +2 + 0.422395 -0.590005 1.275474 + -3.018323 +2 + 0.380252 0.880133 2.527968 + -5.732892 +4 +5 0 2.0 0 +5 1 6.0 0 +5 2 6.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input new file mode 100644 index 000000000..da26fcf0a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Os +%endblock + +%block Os +Atom.PseudopotentialFile Os.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Os_q8/Os.hgh b/pseudo-and-pao/GTH_LDA/Os_q8/Os.hgh new file mode 100644 index 000000000..1addcf54f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Os_q8/Os.hgh @@ -0,0 +1,14 @@ +2 3 +Os 8.00 0.667000 9.440459 0.000000 0.000000 0.000000 +2 + 0.510307 2.402367 -1.179984 + 3.046706 +2 + 0.717553 0.499523 -0.445094 + 1.053284 +2 + 0.487586 -4.142035 0.734681 + -1.666100 +2 +5 2 6.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input new file mode 100644 index 000000000..62a15e691 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 P +%endblock + +%block P +Atom.PseudopotentialFile P.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/P_q5/P.hgh b/pseudo-and-pao/GTH_LDA/P_q5/P.hgh new file mode 100644 index 000000000..2b5a60a82 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/P_q5/P.hgh @@ -0,0 +1,10 @@ +1 3 +P 5.00 0.430000 -6.654220 0.000000 0.000000 0.000000 +2 + 0.389803 6.842136 -1.493691 + 3.856693 +1 + 0.440796 3.282606 +2 +3 0 2.0 0 +3 1 3.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input new file mode 100644 index 000000000..f804425f0 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Pb +%endblock + +%block Pb +Atom.PseudopotentialFile Pb.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Pb_q4/Pb.hgh b/pseudo-and-pao/GTH_LDA/Pb_q4/Pb.hgh new file mode 100644 index 000000000..e1bdee132 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pb_q4/Pb.hgh @@ -0,0 +1,14 @@ +2 3 +Pb 4.00 0.617500 0.753143 0.000000 0.000000 0.000000 +3 + 0.705259 1.979927 0.063889 -0.196659 + -0.164960 0.507770 + -0.806060 +2 + 0.846641 0.864420 0.228601 + -0.540969 +1 + 0.971939 0.374967 +2 +6 0 2.0 0 +6 1 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input new file mode 100644 index 000000000..ba2635853 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Pd +%endblock + +%block Pd +Atom.PseudopotentialFile Pd.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Pd_q10/Pd.hgh b/pseudo-and-pao/GTH_LDA/Pd_q10/Pd.hgh new file mode 100644 index 000000000..8c23eef16 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pd_q10/Pd.hgh @@ -0,0 +1,14 @@ +2 3 +Pd 10.00 0.596000 5.209665 0.000000 0.000000 0.000000 +2 + 0.582204 2.411076 -0.898114 + 2.318920 +2 + 0.688787 1.227253 -0.320322 + 0.758021 +2 + 0.442835 -4.377131 -0.182235 + 0.413271 +2 +4 2 9.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input new file mode 100644 index 000000000..ba2635853 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Pd +%endblock + +%block Pd +Atom.PseudopotentialFile Pd.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Pd_q18/Pd.hgh b/pseudo-and-pao/GTH_LDA/Pd_q18/Pd.hgh new file mode 100644 index 000000000..af8b69eeb --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pd_q18/Pd.hgh @@ -0,0 +1,16 @@ +2 3 +Pd 18.00 0.410000 15.720259 0.140765 0.000000 0.000000 +2 + 0.342151 5.177686 2.266787 + -5.852819 +2 + 0.343111 -0.372561 1.377064 + -3.258728 +2 + 0.494916 -1.608273 -0.637895 + 1.446609 +4 +4 0 2.0 0 +4 1 6.0 0 +4 2 9.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input new file mode 100644 index 000000000..1be95af90 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Po +%endblock + +%block Po +Atom.PseudopotentialFile Po.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Po_q6/Po.hgh b/pseudo-and-pao/GTH_LDA/Po_q6/Po.hgh new file mode 100644 index 000000000..2a4ab72cd --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Po_q6/Po.hgh @@ -0,0 +1,14 @@ +2 3 +Po 6.00 0.592500 10.411731 0.000000 0.000000 0.000000 +3 + 0.647950 1.144203 0.284994 -0.082802 + -0.735851 0.213793 + -0.339386 +2 + 0.748947 0.594562 0.149421 + -0.353595 +1 + 0.880468 0.433232 +2 +6 0 2.0 0 +6 1 4.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input new file mode 100644 index 000000000..ab679245e --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Pt +%endblock + +%block Pt +Atom.PseudopotentialFile Pt.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Pt_q10/Pt.hgh b/pseudo-and-pao/GTH_LDA/Pt_q10/Pt.hgh new file mode 100644 index 000000000..2eac89b29 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pt_q10/Pt.hgh @@ -0,0 +1,14 @@ +2 3 +Pt 10.00 0.616000 11.027417 0.000000 0.000000 0.000000 +2 + 0.520132 2.447430 -1.022607 + 2.640360 +2 + 0.658976 0.408453 -0.696287 + 1.647716 +2 + 0.451243 -4.552295 0.927069 + -2.102396 +2 +5 2 9.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input new file mode 100644 index 000000000..ab679245e --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Pt +%endblock + +%block Pt +Atom.PseudopotentialFile Pt.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Pt_q18/Pt.hgh b/pseudo-and-pao/GTH_LDA/Pt_q18/Pt.hgh new file mode 100644 index 000000000..ac9db76af --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Pt_q18/Pt.hgh @@ -0,0 +1,17 @@ +2 3 +Pt 18.00 0.500000 5.445832 1.156382 0.000000 0.000000 +3 + 0.409942 2.994366 2.884897 1.035209 + -7.448772 -2.672899 + 4.243095 +2 + 0.398652 -0.225181 1.596063 + -3.776974 +2 + 0.367964 0.632067 2.537907 + -5.755431 +4 +5 0 2.0 0 +5 1 6.0 0 +5 2 9.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/README.md b/pseudo-and-pao/GTH_LDA/README.md new file mode 100644 index 000000000..c29899e70 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/README.md @@ -0,0 +1,3 @@ +This directory contains GTH/HGH pseudopotentials for the LDA XC functional +based on the data distributed with CP2K (which in turn tabulates the results in +Phys. Rev. B 54, 1703 (1996), Phys. Rev. B 58, 3641 (1998) and Theor. Chem. Acc. 114, 145 (2005) diff --git a/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input new file mode 100644 index 000000000..f8087f6ac --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Rb +%endblock + +%block Rb +Atom.PseudopotentialFile Rb.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Rb_q1/Rb.hgh b/pseudo-and-pao/GTH_LDA/Rb_q1/Rb.hgh new file mode 100644 index 000000000..61387ca8f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rb_q1/Rb.hgh @@ -0,0 +1,13 @@ +2 3 +Rb 1.00 1.096207 0.847333 -0.748120 0.000000 0.000000 +3 + 0.955699 0.887460 -0.349765 -0.001647 + 0.903088 0.004252 + -0.006750 +2 + 1.156681 0.461734 -0.142034 + 0.336113 +1 + 0.664323 -1.362938 +1 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input new file mode 100644 index 000000000..f8087f6ac --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Rb +%endblock + +%block Rb +Atom.PseudopotentialFile Rb.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Rb_q9/Rb.hgh b/pseudo-and-pao/GTH_LDA/Rb_q9/Rb.hgh new file mode 100644 index 000000000..9b11cb579 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rb_q9/Rb.hgh @@ -0,0 +1,14 @@ +2 3 +Rb 9.00 0.490000 4.504151 -0.741018 0.000000 0.000000 +2 + 0.282301 9.536329 -3.674157 + 9.486634 +2 + 0.301886 2.209592 -2.313715 + 5.475249 +1 + 0.514895 0.449376 +3 +4 0 2.0 0 +4 1 6.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input new file mode 100644 index 000000000..a015cf481 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Re +%endblock + +%block Re +Atom.PseudopotentialFile Re.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Re_q15/Re.hgh b/pseudo-and-pao/GTH_LDA/Re_q15/Re.hgh new file mode 100644 index 000000000..4306227a0 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Re_q15/Re.hgh @@ -0,0 +1,17 @@ +2 3 +Re 15.00 0.530000 5.592660 0.943957 0.000000 0.000000 +3 + 0.403252 2.760720 2.477321 0.211949 + -6.396415 -0.547249 + 0.868732 +2 + 0.440951 -0.900546 1.061180 + -2.511211 +2 + 0.390395 0.875251 2.501356 + -5.672543 +4 +5 0 2.0 0 +5 1 6.0 0 +5 2 5.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input new file mode 100644 index 000000000..a015cf481 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Re +%endblock + +%block Re +Atom.PseudopotentialFile Re.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Re_q7/Re.hgh b/pseudo-and-pao/GTH_LDA/Re_q7/Re.hgh new file mode 100644 index 000000000..b98ad4408 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Re_q7/Re.hgh @@ -0,0 +1,14 @@ +2 3 +Re 7.00 0.693000 8.180816 0.000000 0.000000 0.000000 +2 + 0.509816 2.269379 -1.366594 + 3.528529 +2 + 0.745839 0.496693 -0.391234 + 0.925829 +2 + 0.500954 -3.689630 0.835441 + -1.894601 +2 +5 2 5.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input new file mode 100644 index 000000000..b01a532da --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Rh +%endblock + +%block Rh +Atom.PseudopotentialFile Rh.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Rh_q17/Rh.hgh b/pseudo-and-pao/GTH_LDA/Rh_q17/Rh.hgh new file mode 100644 index 000000000..cd7347bd5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rh_q17/Rh.hgh @@ -0,0 +1,16 @@ +2 3 +Rh 17.00 0.420000 15.225012 0.415911 0.000000 0.000000 +2 + 0.350052 4.715292 2.248470 + -5.805525 +2 + 0.350253 -0.504694 1.425369 + -3.373040 +2 + 0.496950 -1.685594 -0.611921 + 1.387707 +4 +4 0 2.0 0 +4 1 6.0 0 +4 2 8.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input new file mode 100644 index 000000000..b01a532da --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Rh +%endblock + +%block Rh +Atom.PseudopotentialFile Rh.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Rh_q9/Rh.hgh b/pseudo-and-pao/GTH_LDA/Rh_q9/Rh.hgh new file mode 100644 index 000000000..52a2857bd --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rh_q9/Rh.hgh @@ -0,0 +1,14 @@ +2 3 +Rh 9.00 0.621429 5.397962 0.000000 0.000000 0.000000 +2 + 0.598079 2.242111 -0.833310 + 2.151597 +2 + 0.709586 1.155278 -0.297852 + 0.704846 +2 + 0.369207 -1.053058 4.817013 + -10.923960 +2 +4 2 8.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input new file mode 100644 index 000000000..1779a0e5d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Rn +%endblock + +%block Rn +Atom.PseudopotentialFile Rn.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Rn_q8/Rn.hgh b/pseudo-and-pao/GTH_LDA/Rn_q8/Rn.hgh new file mode 100644 index 000000000..04a4e75ba --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Rn_q8/Rn.hgh @@ -0,0 +1,12 @@ +2 3 +Rn 8 0.57000000 14.62918461 0.00000000 0.00000000 0.00000000 + 3 + 0.61518195 0.98183224 0.40238854 -0.02938821 + -1.03896274 0.07588004 + -0.12045584 + 0.67669721 0.61227859 0.14541822 + -0.34412231 + 0.78833715 0.55774596 +2 +6 0 2.0 0 +6 1 6.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input new file mode 100644 index 000000000..aef99978d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ru +%endblock + +%block Ru +Atom.PseudopotentialFile Ru.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ru_q16/Ru.hgh b/pseudo-and-pao/GTH_LDA/Ru_q16/Ru.hgh new file mode 100644 index 000000000..5b54c6fcd --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ru_q16/Ru.hgh @@ -0,0 +1,16 @@ +2 3 +Ru 16.00 0.430000 13.582571 0.596227 0.000000 0.000000 +2 + 0.364084 4.480632 2.040551 + -5.268679 +2 + 0.364053 -0.320372 1.292965 + -3.059714 +2 + 0.495850 -1.597870 -0.513935 + 1.165495 +4 +4 0 2.0 0 +4 1 6.0 0 +4 2 7.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input new file mode 100644 index 000000000..aef99978d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ru +%endblock + +%block Ru +Atom.PseudopotentialFile Ru.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Ru_q8/Ru.hgh b/pseudo-and-pao/GTH_LDA/Ru_q8/Ru.hgh new file mode 100644 index 000000000..ee7b1501c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Ru_q8/Ru.hgh @@ -0,0 +1,14 @@ +2 3 +Ru 8.00 0.647214 8.687723 0.000000 0.000000 0.000000 +2 + 0.625656 1.637866 -0.514849 + 1.329335 +2 + 0.746425 0.639012 -0.274834 + 0.650376 +2 + 0.440358 -4.883365 1.350985 + -3.063746 +2 +4 2 7.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input new file mode 100644 index 000000000..6078a51be --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 S +%endblock + +%block S +Atom.PseudopotentialFile S.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/S_q6/S.hgh b/pseudo-and-pao/GTH_LDA/S_q6/S.hgh new file mode 100644 index 000000000..bef8c7bca --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/S_q6/S.hgh @@ -0,0 +1,10 @@ +1 3 +S 6.00 0.420000 -6.554492 0.000000 0.000000 0.000000 +2 + 0.361757 7.905303 -1.731881 + 4.471698 +1 + 0.405285 3.866579 +2 +3 0 2.0 0 +3 1 4.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input new file mode 100644 index 000000000..27c034a44 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Sb +%endblock + +%block Sb +Atom.PseudopotentialFile Sb.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Sb_q5/Sb.hgh b/pseudo-and-pao/GTH_LDA/Sb_q5/Sb.hgh new file mode 100644 index 000000000..9c587c23a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sb_q5/Sb.hgh @@ -0,0 +1,14 @@ +2 3 +Sb 5.00 0.590000 6.680228 0.000000 0.000000 0.000000 +3 + 0.597684 1.951477 -0.014538 -0.191918 + 0.037537 0.495531 + -0.786631 +2 + 0.672122 0.970313 0.197230 + -0.466731 +1 + 0.856557 0.300103 +2 +5 0 2.0 0 +5 1 3.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input new file mode 100644 index 000000000..d91ff68c4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Sc +%endblock + +%block Sc +Atom.PseudopotentialFile Sc.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Sc_q11/Sc.hgh b/pseudo-and-pao/GTH_LDA/Sc_q11/Sc.hgh new file mode 100644 index 000000000..320af7058 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sc_q11/Sc.hgh @@ -0,0 +1,15 @@ +2 3 +Sc 11.00 0.385000 7.425036 -0.489852 0.000000 0.000000 +2 + 0.359707 6.119585 0.992821 + -2.563453 +2 + 0.243234 6.376618 2.542399 + -6.016415 +1 + 0.252945 -8.020892 +4 +3 0 2.0 0 +3 1 6.0 0 +3 2 1.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input new file mode 100644 index 000000000..d91ff68c4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Sc +%endblock + +%block Sc +Atom.PseudopotentialFile Sc.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Sc_q3/Sc.hgh b/pseudo-and-pao/GTH_LDA/Sc_q3/Sc.hgh new file mode 100644 index 000000000..34ad86dca --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Sc_q3/Sc.hgh @@ -0,0 +1,14 @@ +2 3 +Sc 3.00 0.750000 0.000000 0.000000 0.000000 0.000000 +3 + 0.597079 1.835768 -0.671695 0.346074 + 1.734309 -0.893560 + 1.418483 +2 + 0.847994 0.784127 -0.104264 + 0.246733 +1 + 0.454653 -3.859241 +2 +3 2 1.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input new file mode 100644 index 000000000..4d502c645 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Se +%endblock + +%block Se +Atom.PseudopotentialFile Se.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Se_q6/Se.hgh b/pseudo-and-pao/GTH_LDA/Se_q6/Se.hgh new file mode 100644 index 000000000..250fe56b5 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Se_q6/Se.hgh @@ -0,0 +1,14 @@ +2 3 +Se 6.00 0.510000 0.000000 0.000000 0.000000 0.000000 +3 + 0.432531 5.145131 -0.794740 -0.334051 + 2.052009 0.862517 + -1.369203 +2 + 0.472473 2.858806 0.249604 + -0.590670 +1 + 0.613420 0.434829 +2 +4 0 2.0 0 +4 1 4.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input new file mode 100644 index 000000000..20431e9b6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Si +%endblock + +%block Si +Atom.PseudopotentialFile Si.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Si_q4/Si.hgh b/pseudo-and-pao/GTH_LDA/Si_q4/Si.hgh new file mode 100644 index 000000000..dd53a990d --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Si_q4/Si.hgh @@ -0,0 +1,10 @@ +1 3 +Si 4.00 0.440000 -7.336103 0.000000 0.000000 0.000000 +2 + 0.422738 5.906928 -1.261894 + 3.258196 +1 + 0.484278 2.727013 +2 +3 0 2.0 0 +3 1 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Si_q4/SiCQ.ion b/pseudo-and-pao/GTH_LDA/Si_q4/SiCQ.ion new file mode 100644 index 000000000..3e03f3c93 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Si_q4/SiCQ.ion @@ -0,0 +1,5531 @@ + + + Git Branch: f-implement-gthhgh-pseudopotentials; tag, hash: v1.1-110-g8b2e3b4a + Date generated : 2024/05/31 at 17:08 + + + Hamann input file name: Si.hgh (appended at end of file) + Core radii (bohr) : l=0 2.911 l=1 3.202 + 2 valence shells : 3s 3p + XC functional code : 000001 + XC description : LDA PZ81 + + +Si basis set with LDA PZ81 functional +n = 3, l = 0, 2 zetas + Radii: 7.56 4.02 +n = 3, l = 1, 2 zetas + Radii: 7.56 4.02 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 7.56 + + + Si ca nrl nc + + +Si # Element symbol +Si # Label + 14.00 # Atomic number + 4.0000000000 # Valence charge + 28.0900000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population + 756 0.0100106406279676 7.5580336741155003 + 0.00000000000 -0.00006547283 + 0.01001064063 0.00001514700 + 0.02002128126 0.00025695281 + 0.03003192188 0.00065978324 + 0.04004256251 0.00122336888 + 0.05005320314 0.00194733203 + 0.06006384377 0.00283118655 + 0.07007448440 0.00387433778 + 0.08008512502 0.00507608251 + 0.09009576565 0.00643560903 + 0.10010640628 0.00795199719 + 0.11011704691 0.00962421854 + 0.12012768754 0.01145113656 + 0.13013832816 0.01343150687 + 0.14014896879 0.01556397762 + 0.15015960942 0.01784708982 + 0.16017025005 0.02027927783 + 0.17018089068 0.02285886991 + 0.18019153130 0.02558408882 + 0.19020217193 0.02845305253 + 0.20021281256 0.03146377501 + 0.21022345319 0.03461416711 + 0.22023409382 0.03790203759 + 0.23024473444 0.04132509412 + 0.24025537507 0.04488094456 + 0.25026601570 0.04856709820 + 0.26027665633 0.05238096722 + 0.27028729696 0.05631986818 + 0.28029793758 0.06038102370 + 0.29030857821 0.06456156423 + 0.30031921884 0.06885852994 + 0.31032985947 0.07326887275 + 0.32034050009 0.07778945847 + 0.33035114072 0.08241706911 + 0.34036178135 0.08714840523 + 0.35037242198 0.09198008856 + 0.36038306261 0.09690866456 + 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3.12644575035 0.00000000000 +# Vna:_______________ + 756 0.01001064063 7.55803367412 # npts, delta, cutoff + 0.00000000000 -12.64118107124 + 0.01001064063 -12.63865690705 + 0.02002128126 -12.63108794541 + 0.03003192188 -12.61848477088 + 0.04004256251 -12.60086499538 + 0.05005320314 -12.57825321493 + 0.06006384377 -12.55068094932 + 0.07007448440 -12.51818656476 + 0.08008512502 -12.48081518002 + 0.09009576565 -12.43861855623 + 0.10010640628 -12.39165497079 + 0.11011704691 -12.33998907581 + 0.12012768754 -12.28369174158 + 0.13013832816 -12.22283988561 + 0.14014896879 -12.15751628780 + 0.15015960942 -12.08780939247 + 0.16017025005 -12.01381309781 + 0.17018089068 -11.93562653351 + 0.18019153130 -11.85335382738 + 0.19020217193 -11.76710386166 + 0.20021281256 -11.67699001991 + 0.21022345319 -11.58312992521 + 0.22023409382 -11.48564517072 + 0.23024473444 -11.38466104326 + 0.24025537507 -11.28030624099 + 0.25026601570 -11.17271258603 + 0.26027665633 -11.06201473282 + 0.27028729696 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/dev/null +++ b/pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 V +%endblock + +%block V +Atom.PseudopotentialFile V.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/V_q13/V.hgh b/pseudo-and-pao/GTH_LDA/V_q13/V.hgh new file mode 100644 index 000000000..a339e9426 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/V_q13/V.hgh @@ -0,0 +1,15 @@ +2 3 +V 13.00 0.375000 4.941291 -0.096443 0.000000 0.000000 +2 + 0.326651 7.659390 1.507454 + -3.892229 +2 + 0.246407 4.256230 2.510620 + -5.941212 +1 + 0.240791 -8.828518 +4 +3 0 2.0 0 +3 1 6.0 0 +3 2 3.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input new file mode 100644 index 000000000..a74d9f4f4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 V +%endblock + +%block V +Atom.PseudopotentialFile V.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/V_q5/V.hgh b/pseudo-and-pao/GTH_LDA/V_q5/V.hgh new file mode 100644 index 000000000..d3a8ebe4b --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/V_q5/V.hgh @@ -0,0 +1,14 @@ +2 3 +V 5.00 0.690000 0.000000 0.000000 0.000000 0.000000 +3 + 0.514704 2.208670 -0.734613 0.750559 + 1.896763 -1.937936 + 3.076377 +2 + 0.743504 1.115751 -0.121131 + 0.286649 +1 + 0.374890 -5.841633 +2 +3 2 3.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input new file mode 100644 index 000000000..79e0f9a74 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 W +%endblock + +%block W +Atom.PseudopotentialFile W.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/W_q14/W.hgh b/pseudo-and-pao/GTH_LDA/W_q14/W.hgh new file mode 100644 index 000000000..f83cc4743 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/W_q14/W.hgh @@ -0,0 +1,17 @@ +2 3 +W 14.00 0.540000 4.800251 0.901544 0.000000 0.000000 +3 + 0.418570 2.692204 2.332557 0.297239 + -6.022638 -0.767467 + 1.218316 +2 + 0.449555 -0.702084 1.036024 + -2.451680 +2 + 0.399602 1.177436 2.448917 + -5.553621 +4 +5 0 2.0 0 +5 1 6.0 0 +5 2 4.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input new file mode 100644 index 000000000..79e0f9a74 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 W +%endblock + +%block W +Atom.PseudopotentialFile W.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/W_q6/W.hgh b/pseudo-and-pao/GTH_LDA/W_q6/W.hgh new file mode 100644 index 000000000..640e6b21f --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/W_q6/W.hgh @@ -0,0 +1,14 @@ +2 3 +W 6.00 0.719000 4.058450 0.000000 0.000000 0.000000 +2 + 0.582463 2.161166 -1.061778 + 2.741500 +2 + 0.742307 0.600973 -0.549326 + 1.299943 +2 + 0.534959 -2.517063 0.347977 + -0.789137 +2 +5 2 4.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input new file mode 100644 index 000000000..9f20d086c --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Xe +%endblock + +%block Xe +Atom.PseudopotentialFile Xe.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Xe_q8/Xe.hgh b/pseudo-and-pao/GTH_LDA/Xe_q8/Xe.hgh new file mode 100644 index 000000000..8f8563b04 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Xe_q8/Xe.hgh @@ -0,0 +1,14 @@ +2 3 +Xe 8.00 0.560000 12.734280 0.000000 0.000000 0.000000 +3 + 0.507371 2.236451 0.156295 -0.276303 + -0.403551 0.713412 + -1.132507 +2 + 0.541024 1.130043 0.318101 + -0.752764 +1 + 0.729821 0.280131 +2 +5 0 2.0 0 +5 1 6.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input new file mode 100644 index 000000000..2fafa5772 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Y +%endblock + +%block Y +Atom.PseudopotentialFile Y.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Y_q11/Y.hgh b/pseudo-and-pao/GTH_LDA/Y_q11/Y.hgh new file mode 100644 index 000000000..967b5f9c4 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Y_q11/Y.hgh @@ -0,0 +1,16 @@ +2 3 +Y 11.00 0.475000 6.892621 -1.448411 0.000000 0.000000 +2 + 0.259296 11.068494 -4.058746 + 10.479636 +2 + 0.288511 3.019075 -1.809679 + 4.282482 +2 + 0.503642 0.339919 -0.007956 + 0.018043 +4 +4 0 2.0 0 +4 1 6.0 0 +4 2 1.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input new file mode 100644 index 000000000..2fafa5772 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Y +%endblock + +%block Y +Atom.PseudopotentialFile Y.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Y_q3/Y.hgh b/pseudo-and-pao/GTH_LDA/Y_q3/Y.hgh new file mode 100644 index 000000000..304c058a9 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Y_q3/Y.hgh @@ -0,0 +1,15 @@ +2 3 +Y 3.00 0.900000 -0.343891 0.000000 0.000000 0.000000 +3 + 0.782457 1.520655 -0.574893 -0.046115 + 1.484368 0.119067 + -0.189013 +2 + 0.949864 0.780950 -0.155821 + 0.368739 +2 + 0.653851 -1.256930 0.033234 + -0.075368 +2 +4 2 1.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input new file mode 100644 index 000000000..ee0898f48 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Zn +%endblock + +%block Zn +Atom.PseudopotentialFile Zn.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Zn_q12/Zn.hgh b/pseudo-and-pao/GTH_LDA/Zn_q12/Zn.hgh new file mode 100644 index 000000000..3ebb613ce --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q12/Zn.hgh @@ -0,0 +1,14 @@ +2 3 +Zn 12.00 0.510000 0.000000 0.000000 0.000000 0.000000 +3 + 0.400866 4.278710 -1.404864 0.695223 + 3.627342 -1.795058 + 2.849567 +2 + 0.539618 2.023884 -0.182444 + 0.431742 +1 + 0.252151 -14.338368 +2 +3 2 10.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input new file mode 100644 index 000000000..ee0898f48 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Zn +%endblock + +%block Zn +Atom.PseudopotentialFile Zn.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Zn_q2/Zn.hgh b/pseudo-and-pao/GTH_LDA/Zn_q2/Zn.hgh new file mode 100644 index 000000000..d31115b6e --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q2/Zn.hgh @@ -0,0 +1,13 @@ +2 3 +Zn 2.00 0.570000 0.000000 0.000000 0.000000 0.000000 +3 + 0.640712 2.088557 0.084536 -0.229658 + -0.218270 0.592974 + -0.941317 +2 + 0.967605 0.163546 0.095962 + -0.227086 +1 + 1.330352 0.010486 +1 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input new file mode 100644 index 000000000..ee0898f48 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Zn +%endblock + +%block Zn +Atom.PseudopotentialFile Zn.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Zn_q20/Zn.hgh b/pseudo-and-pao/GTH_LDA/Zn_q20/Zn.hgh new file mode 100644 index 000000000..fc5971cd6 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q20/Zn.hgh @@ -0,0 +1,15 @@ +2 3 +Zn 20.00 0.340000 -0.621649 1.274223 0.000000 0.000000 +2 + 0.238928 0.308444 12.358778 + -15.955113 +2 + 0.239601 -9.437442 8.395964 + -9.934238 +1 + 0.206562 -14.032174 +4 +3 0 2.0 0 +3 1 6.0 0 +3 2 10.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input new file mode 100644 index 000000000..a1f9ebd6a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Zr +%endblock + +%block Zr +Atom.PseudopotentialFile Zr.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Zr_q12/Zr.hgh b/pseudo-and-pao/GTH_LDA/Zr_q12/Zr.hgh new file mode 100644 index 000000000..717bced49 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zr_q12/Zr.hgh @@ -0,0 +1,16 @@ +2 3 +Zr 12.00 0.470000 6.342618 -1.732171 0.000000 0.000000 +2 + 0.262510 11.101775 -3.714117 + 9.589809 +2 + 0.288814 3.446820 -1.787087 + 4.229020 +2 + 0.588252 0.334637 0.086216 + -0.195520 +4 +4 0 2.0 0 +4 1 6.0 0 +4 2 2.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input new file mode 100644 index 000000000..a1f9ebd6a --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Zr +%endblock + +%block Zr +Atom.PseudopotentialFile Zr.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_LDA/Zr_q4/Zr.hgh b/pseudo-and-pao/GTH_LDA/Zr_q4/Zr.hgh new file mode 100644 index 000000000..095e2d440 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zr_q4/Zr.hgh @@ -0,0 +1,15 @@ +2 3 +Zr 4.00 0.750000 -0.782611 0.000000 0.000000 0.000000 +3 + 0.649998 1.739877 -0.924949 0.294075 + 2.388208 -0.759298 + 1.205349 +2 + 0.874408 1.018294 -0.223215 + 0.528223 +2 + 0.630668 -1.173911 -0.093562 + 0.212179 +2 +4 2 2.0 0 +5 0 2.0 0 From 5bf9b32786e9b74c7533e415de747b4c8b39c728 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 5 Jun 2024 17:12:06 +0100 Subject: [PATCH 182/249] Updates to improve convergence with GTH potentials --- tools/BasisGeneration/read_module.f90 | 2 +- tools/BasisGeneration/schro_module.f90 | 69 +++++++++++++++++++++----- 2 files changed, 58 insertions(+), 13 deletions(-) diff --git a/tools/BasisGeneration/read_module.f90 b/tools/BasisGeneration/read_module.f90 index 0f0efee73..a214fb627 100644 --- a/tools/BasisGeneration/read_module.f90 +++ b/tools/BasisGeneration/read_module.f90 @@ -745,7 +745,7 @@ subroutine read_hgh_input(i_species) do j = 1,local_and_vkb%n_proj(ell)!3 ! Fix later to account for number of projectors per l rr_l = local_and_vkb%rr(i)**(ell + 2*(j-1)) proj = root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) - if(proj<1e-8.and.flag_min(j,ell)) then + if(abs(proj)<1e-8.and.flag_min(j,ell)) then local_and_vkb%core_radius(ell) = local_and_vkb%rr(i) if(local_and_vkb%rr(i)>local_and_vkb%rr(n_r_proj_max)) n_r_proj_max = i flag_min(j,ell) = .false. diff --git a/tools/BasisGeneration/schro_module.f90 b/tools/BasisGeneration/schro_module.f90 index dbd486f95..bc042d699 100644 --- a/tools/BasisGeneration/schro_module.f90 +++ b/tools/BasisGeneration/schro_module.f90 @@ -102,17 +102,20 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) real(double), dimension(nmesh) :: vha, vxc ! Local variables - integer :: i_shell, ell, en, i + integer :: i_shell, ell, en, i, iter, maxiter real(double) :: radius_large, large_energy, resid, alpha_scf, total_charge, check real(double), allocatable, dimension(:) :: psi, newcharge allocate(psi(nmesh),newcharge(nmesh)) psi = zero newcharge = zero - alpha_scf = 0.5_double + alpha_scf = 0.2_double + maxiter = 100 + iter = 0 if(iprint>2) write(*,fmt='(/2x,"Finding unconfined energies for valence states")') resid = one - do while(resid>1e-12_double) + do while(resid>1e-12_double.and.iter2) write(*,fmt='(2x,"n=",i2," l=",i2)') val%n(i_shell), val%l(i_shell) @@ -120,7 +123,14 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) ell = val%l(i_shell) en = val%npao(i_shell) large_energy = val%en_ps(i_shell) - if(abs(large_energy)1) large_energy = val%en_pao(i_shell-1) + if(ps_format==hgh) then + if(resid<0.01_double) then + large_energy = val%en_ps(i_shell) + else + large_energy = zero!half*val%en_ps(i_shell) + end if + end if + !if(abs(large_energy)1) large_energy = val%en_pao(i_shell-1) call find_eigenstate_and_energy_vkb(i_species,en,ell,radius_large, psi,large_energy,vha,vxc) val%en_pao(i_shell) = large_energy ! Accumulate output charge @@ -171,6 +181,7 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) call get_vxc(nmesh,rr,local_and_vkb%charge,vxc) if(pseudo(i_species)%flag_pcc) local_and_vkb%charge = local_and_vkb%charge - local_and_vkb%pcc end do + if(iter>maxiter) call cq_abort("Exceeded iterations in SCF") return end subroutine find_unconfined_valence_states @@ -888,7 +899,7 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc real(double), OPTIONAL :: width, prefac ! Local variables - real(double) :: g_temp, dy_L, dy_R + real(double) :: g_temp, dy_L, dy_R, e_step real(double), dimension(:), allocatable :: f, potential integer :: classical_tp, i, n_crossings, n_nodes, n_loop, loop, nmax, n_kink, n_nodes_lower, n_nodes_upper, n_kink_vkb real(double) :: l_half_sq, dx_sq_over_twelve, fac, norm, d_energy, e_lower, e_upper, df_cusp, cusp_psi, tol @@ -920,21 +931,22 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc e_lower = -half!zero end if ! Energy bounds - allow for unbound states - e_upper = five ! One failed to find the tightest PAO for O + e_upper = half!five ! One failed to find the tightest PAO for O do i=1,nmesh potential(i) = local_and_vkb%local(i) + vha(i) + vxc(i) ! Half when using Siesta !g_temp = l_l_plus_one/(rr_squared(i)) + potential(i) !if(g_temp4) write(*,fmt='(2x,"Kink is at ",f18.10," with ",i2," crossings")') rr(n_kink),n_crossings ! If we haven't found enough nodes, we need to try further if(n_crossings/=n_nodes) then !write(*,*) 'Found ',n_crossings,' crossings so far; continuing ',n_kink_vkb @@ -976,16 +989,30 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc if(n_kink == nmax) then if(iprint>4) write(*,fmt='(2x,"No kink found - adjusting lower bound")') e_lower = energy - energy = half*(e_lower+e_upper) + if(e_upper-e_lower>e_step) then + energy = energy + e_step + else + energy = half*(e_lower+e_upper) + end if cycle end if if(n_crossings /= n_nodes) then if ( n_crossings > n_nodes ) then e_upper = energy + if(e_upper-e_lower>e_step) then + energy = energy - e_step + else + energy = half * ( e_upper + e_lower ) + end if else e_lower = energy + if(e_upper-e_lower>e_step) then + energy = energy + e_step + else + energy = half * ( e_upper + e_lower ) + end if end if - energy = half * ( e_upper + e_lower ) + !energy = half * ( e_upper + e_lower ) if(iprint>4) write(*,fmt='(2x,"Nodes found: ",i3," but required: ",i3)') n_crossings, n_nodes cycle end if @@ -1045,10 +1072,20 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc if ( n_crossings /= n_nodes) then if ( n_crossings > n_nodes ) then e_upper = energy + if(e_upper-e_lower>e_step) then + energy = energy - e_step + else + energy = half * ( e_upper + e_lower ) + end if else e_lower = energy + if(e_upper-e_lower>e_step) then + energy = energy + e_step + else + energy = half * ( e_upper + e_lower ) + end if end if - energy = half * ( e_upper + e_lower ) + !energy = half * ( e_upper + e_lower ) cycle end if if(d_energy>zero) then @@ -1057,7 +1094,15 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc e_upper = energy end if if(energy+d_energye_lower) then - energy = energy + d_energy + if(abs(d_energy)zero) then + energy = energy + e_step + else + energy = energy - e_step + end if + end if else energy = half*(e_lower + e_upper) end if From 66c91f3769f1f5f013a91384139fdae923222910 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 6 Jun 2024 12:11:07 +0100 Subject: [PATCH 183/249] Update input files to fix most elements 103 of 116 elemental configurations work with this update. Still broken are: Ag_q1, Au_q1, Ba_q2, Be_q4, H_q1, He_q2, Hg_q12, Li_q3, Sr_q2, Ta_q5, W_q6, Y_q3, Zr_q4 Note that this needs the new GTH/HGH branch for ion file creation --- .../GTH_LDA/Ag_q1/Conquest_ion_input | 2 -- .../GTH_LDA/Ag_q11/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Ag_q19/Ag.hgh | 4 ++-- .../GTH_LDA/Ag_q19/Conquest_ion_input | 3 +-- .../GTH_LDA/Al_q3/Conquest_ion_input | 2 -- .../GTH_LDA/Ar_q8/Conquest_ion_input | 2 -- .../GTH_LDA/As_q5/Conquest_ion_input | 3 +-- .../GTH_LDA/Au_q1/Conquest_ion_input | 3 +-- .../GTH_LDA/Au_q11/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Au_q19/Au.hgh | 4 ++-- .../GTH_LDA/Au_q19/Conquest_ion_input | 3 +-- .../GTH_LDA/B_q3/Conquest_ion_input | 2 -- pseudo-and-pao/GTH_LDA/Ba_q10/Ba.hgh | 4 ++-- .../GTH_LDA/Ba_q10/Conquest_ion_input | 21 ++++++++++++++++++- .../GTH_LDA/Ba_q2/Conquest_ion_input | 17 ++++++++++++++- .../GTH_LDA/Be_q2/Conquest_ion_input | 3 +-- .../GTH_LDA/Be_q4/Conquest_ion_input | 2 -- .../GTH_LDA/Bi_q5/Conquest_ion_input | 3 +-- .../GTH_LDA/Br_q7/Conquest_ion_input | 2 -- .../GTH_LDA/C_q4/Conquest_ion_input | 2 -- pseudo-and-pao/GTH_LDA/Ca_q10/Ca.hgh | 4 ++-- .../GTH_LDA/Ca_q10/Conquest_ion_input | 3 +-- .../GTH_LDA/Ca_q2/Conquest_ion_input | 3 +-- .../GTH_LDA/Cd_q12/Conquest_ion_input | 3 +-- .../GTH_LDA/Cd_q2/Conquest_ion_input | 3 +-- .../GTH_LDA/Cl_q7/Conquest_ion_input | 2 -- pseudo-and-pao/GTH_LDA/Co_q17/Co.hgh | 4 ++-- .../GTH_LDA/Co_q17/Conquest_ion_input | 3 +-- .../GTH_LDA/Co_q9/Conquest_ion_input | 3 +-- .../GTH_LDA/Cr_q14/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Cr_q14/Cr.hgh | 4 ++-- .../GTH_LDA/Cr_q6/Conquest_ion_input | 3 +-- .../GTH_LDA/Cs_q1/Conquest_ion_input | 3 +-- .../GTH_LDA/Cs_q9/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh | 2 +- .../GTH_LDA/Cu_q1/Conquest_ion_input | 3 +-- .../GTH_LDA/Cu_q11/Conquest_ion_input | 3 +-- .../GTH_LDA/Cu_q19/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Cu_q19/Cu.hgh | 4 ++-- .../GTH_LDA/F_q7/Conquest_ion_input | 2 -- .../GTH_LDA/Fe_q16/Conquest_ion_input | 4 ++-- pseudo-and-pao/GTH_LDA/Fe_q16/Fe.hgh | 4 ++-- .../GTH_LDA/Fe_q8/Conquest_ion_input | 3 +-- .../GTH_LDA/Ga_q13/Conquest_ion_input | 2 -- pseudo-and-pao/GTH_LDA/Ga_q13/Ga.hgh | 2 +- .../GTH_LDA/Ga_q3/Conquest_ion_input | 3 +-- .../GTH_LDA/Ge_q4/Conquest_ion_input | 3 +-- .../GTH_LDA/H_q1/Conquest_ion_input | 2 -- .../GTH_LDA/He_q2/Conquest_ion_input | 2 -- .../GTH_LDA/Hf_q12/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Hf_q12/Hf.hgh | 4 ++-- .../GTH_LDA/Hg_q12/Conquest_ion_input | 2 -- .../GTH_LDA/Hg_q2/Conquest_ion_input | 3 +-- .../GTH_LDA/I_q7/Conquest_ion_input | 3 +-- .../GTH_LDA/In_q13/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/In_q13/In.hgh | 2 +- .../GTH_LDA/In_q3/Conquest_ion_input | 3 +-- .../GTH_LDA/Ir_q17/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Ir_q17/Ir.hgh | 4 ++-- .../GTH_LDA/Ir_q9/Conquest_ion_input | 3 +-- .../GTH_LDA/K_q1/Conquest_ion_input | 3 +-- .../GTH_LDA/K_q9/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/K_q9/K.hgh | 4 ++-- .../GTH_LDA/Kr_q8/Conquest_ion_input | 2 -- .../GTH_LDA/La_q11/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/La_q11/La.hgh | 4 ++-- .../GTH_LDA/Li_q1/Conquest_ion_input | 3 +-- .../GTH_LDA/Li_q3/Conquest_ion_input | 2 -- pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh | 2 +- .../GTH_LDA/Mg_q10/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Mg_q10/Mg.hgh | 4 ++-- .../GTH_LDA/Mg_q2/Conquest_ion_input | 2 -- .../GTH_LDA/Mn_q15/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Mn_q15/Mn.hgh | 4 ++-- .../GTH_LDA/Mn_q7/Conquest_ion_input | 3 +-- .../GTH_LDA/Mo_q14/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Mo_q14/Mo.hgh | 4 ++-- .../GTH_LDA/Mo_q6/Conquest_ion_input | 3 +-- .../GTH_LDA/N_q5/Conquest_ion_input | 2 -- .../GTH_LDA/Na_q1/Conquest_ion_input | 3 +-- .../GTH_LDA/Na_q9/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Na_q9/Na.hgh | 4 ++-- .../GTH_LDA/Nb_q13/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Nb_q13/Nb.hgh | 4 ++-- .../GTH_LDA/Nb_q5/Conquest_ion_input | 3 +-- .../GTH_LDA/Ne_q8/Conquest_ion_input | 2 -- .../GTH_LDA/Ni_q10/Conquest_ion_input | 3 +-- .../GTH_LDA/Ni_q18/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Ni_q18/Ni.hgh | 4 ++-- .../GTH_LDA/O_q6/Conquest_ion_input | 2 -- .../GTH_LDA/Os_q16/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Os_q16/Os.hgh | 4 ++-- .../GTH_LDA/Os_q8/Conquest_ion_input | 3 +-- .../GTH_LDA/P_q5/Conquest_ion_input | 2 -- .../GTH_LDA/Pb_q4/Conquest_ion_input | 3 +-- .../GTH_LDA/Pd_q10/Conquest_ion_input | 3 +-- .../GTH_LDA/Pd_q18/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Pd_q18/Pd.hgh | 4 ++-- .../GTH_LDA/Po_q6/Conquest_ion_input | 3 +-- .../GTH_LDA/Pt_q10/Conquest_ion_input | 3 +-- .../GTH_LDA/Pt_q18/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Pt_q18/Pt.hgh | 4 ++-- .../GTH_LDA/Rb_q1/Conquest_ion_input | 17 ++++++++++++++- .../GTH_LDA/Rb_q9/Conquest_ion_input | 21 ++++++++++++++++++- pseudo-and-pao/GTH_LDA/Rb_q9/Rb.hgh | 4 ++-- .../GTH_LDA/Re_q15/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Re_q15/Re.hgh | 4 ++-- .../GTH_LDA/Re_q7/Conquest_ion_input | 3 +-- .../GTH_LDA/Rh_q17/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Rh_q17/Rh.hgh | 4 ++-- .../GTH_LDA/Rh_q9/Conquest_ion_input | 3 +-- .../GTH_LDA/Rn_q8/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Rn_q8/Rn.hgh | 4 +++- .../GTH_LDA/Ru_q16/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Ru_q16/Ru.hgh | 4 ++-- .../GTH_LDA/Ru_q8/Conquest_ion_input | 3 +-- .../GTH_LDA/S_q6/Conquest_ion_input | 2 -- .../GTH_LDA/Sb_q5/Conquest_ion_input | 3 +-- .../GTH_LDA/Sc_q11/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Sc_q11/Sc.hgh | 4 ++-- .../GTH_LDA/Sc_q3/Conquest_ion_input | 3 +-- .../GTH_LDA/Se_q6/Conquest_ion_input | 2 -- .../GTH_LDA/Si_q4/Conquest_ion_input | 2 -- .../GTH_LDA/Sn_q4/Conquest_ion_input | 3 +-- .../GTH_LDA/Sr_q10/Conquest_ion_input | 21 ++++++++++++++++++- pseudo-and-pao/GTH_LDA/Sr_q10/Sr.hgh | 4 ++-- .../GTH_LDA/Sr_q2/Conquest_ion_input | 17 ++++++++++++++- .../GTH_LDA/Ta_q13/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Ta_q13/Ta.hgh | 4 ++-- .../GTH_LDA/Ta_q5/Conquest_ion_input | 2 -- .../GTH_LDA/Tc_q15/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Tc_q15/Tc.hgh | 4 ++-- .../GTH_LDA/Tc_q7/Conquest_ion_input | 3 +-- .../GTH_LDA/Te_q6/Conquest_ion_input | 3 +-- .../GTH_LDA/Ti_q12/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Ti_q12/Ti.hgh | 4 ++-- .../GTH_LDA/Ti_q4/Conquest_ion_input | 3 +-- .../GTH_LDA/Tl_q13/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Tl_q13/Tl.hgh | 2 +- .../GTH_LDA/Tl_q3/Conquest_ion_input | 3 +-- .../GTH_LDA/V_q13/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/V_q13/V.hgh | 4 ++-- .../GTH_LDA/V_q5/Conquest_ion_input | 3 +-- .../GTH_LDA/W_q14/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/W_q14/W.hgh | 4 ++-- .../GTH_LDA/W_q6/Conquest_ion_input | 3 +-- .../GTH_LDA/Xe_q8/Conquest_ion_input | 3 +-- .../GTH_LDA/Y_q11/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Y_q11/Y.hgh | 4 ++-- .../GTH_LDA/Y_q3/Conquest_ion_input | 3 +-- .../GTH_LDA/Zn_q12/Conquest_ion_input | 3 +-- .../GTH_LDA/Zn_q2/Conquest_ion_input | 3 +-- .../GTH_LDA/Zn_q20/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Zn_q20/Zn.hgh | 4 ++-- .../GTH_LDA/Zr_q12/Conquest_ion_input | 3 +-- pseudo-and-pao/GTH_LDA/Zr_q12/Zr.hgh | 4 ++-- .../GTH_LDA/Zr_q4/Conquest_ion_input | 3 +-- 157 files changed, 273 insertions(+), 302 deletions(-) diff --git a/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input index 03abca4d5..05cd508c5 100644 --- a/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input index 03abca4d5..c03840191 100644 --- a/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ag Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ag_q19/Ag.hgh b/pseudo-and-pao/GTH_LDA/Ag_q19/Ag.hgh index d5ff4f497..0fa43c7a7 100644 --- a/pseudo-and-pao/GTH_LDA/Ag_q19/Ag.hgh +++ b/pseudo-and-pao/GTH_LDA/Ag_q19/Ag.hgh @@ -10,7 +10,7 @@ Ag 19.00 0.400000 26.102135 -5.217344 0.000000 0.000000 0.447222 1.870119 -3.093688 3.507912 4 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 4 2 10.0 0 5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input index 03abca4d5..2ef602872 100644 --- a/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ag Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input index 706e1e4f3..063a17f6b 100644 --- a/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Al.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input index 64c18fae7..a892ab269 100644 --- a/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Ar.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input index 085f76f89..16b23aefa 100644 --- a/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block As Atom.PseudopotentialFile As.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.04 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input index 85ec2783a..02a3db95c 100644 --- a/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Au Atom.PseudopotentialFile Au.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.001 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input index 85ec2783a..e35f43403 100644 --- a/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Au Atom.PseudopotentialFile Au.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.010 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Au_q19/Au.hgh b/pseudo-and-pao/GTH_LDA/Au_q19/Au.hgh index 4985b1bb2..df75c7cb6 100644 --- a/pseudo-and-pao/GTH_LDA/Au_q19/Au.hgh +++ b/pseudo-and-pao/GTH_LDA/Au_q19/Au.hgh @@ -11,7 +11,7 @@ Au 19.00 0.490000 9.073226 -0.340134 0.000000 0.000000 0.333862 -8.825723 9.565353 -10.846091 4 -5 0 2.0 0 -5 1 6.0 0 +5 0 2.0 1 +5 1 6.0 1 5 2 10.0 0 6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input index 85ec2783a..a37d81fea 100644 --- a/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Au Atom.PseudopotentialFile Au.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input index 9a4ebd20b..4c8b9192e 100644 --- a/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile B.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ba_q10/Ba.hgh b/pseudo-and-pao/GTH_LDA/Ba_q10/Ba.hgh index abfbac613..e24d8f4ef 100644 --- a/pseudo-and-pao/GTH_LDA/Ba_q10/Ba.hgh +++ b/pseudo-and-pao/GTH_LDA/Ba_q10/Ba.hgh @@ -11,6 +11,6 @@ Ba 10.00 0.540000 24.478653 -2.500850 0.000000 0.000000 1 0.304920 -18.795208 3 -5 0 2.0 0 -5 1 6.0 0 +5 0 2.0 1 +5 1 6.0 1 6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ba_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ba_q10/Conquest_ion_input index f9ac5e7fc..84c3e35c5 100644 --- a/pseudo-and-pao/GTH_LDA/Ba_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ba_q10/Conquest_ion_input @@ -8,6 +8,25 @@ General.PSFormat hgh %block Ba Atom.PseudopotentialFile Ba.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock BaBlock %endblock - +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block BaBlock +# n, l, number of zetas +5 0 1 +5 1 1 +6 0 2 +6 1 1 +5 2 1 +# Radii for PAOs (bohr) +4.6 +5.6 +11.6 6.2 +11.6 +11.6 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input index f9ac5e7fc..8f2de1be2 100644 --- a/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input @@ -8,6 +8,21 @@ General.PSFormat hgh %block Ba Atom.PseudopotentialFile Ba.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 3 +Atom.BasisBlock BaBlock %endblock - +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block BaBlock +# n, l, number of zetas +6 0 2 +6 1 1 +5 2 1 +# Radii for PAOs (bohr) +11.6 6.2 +11.6 +11.6 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Be_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Be_q2/Conquest_ion_input index 42add89da..67fba905d 100644 --- a/pseudo-and-pao/GTH_LDA/Be_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Be_q2/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Be Atom.PseudopotentialFile Be.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.04 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input index 42add89da..4aef43eab 100644 --- a/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Be.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input index 834ae4739..c0a9edd5b 100644 --- a/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Bi Atom.PseudopotentialFile Bi.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.004 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input index a3043d096..466420aee 100644 --- a/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Br.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/C_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/C_q4/Conquest_ion_input index eba9529a2..db988052e 100644 --- a/pseudo-and-pao/GTH_LDA/C_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/C_q4/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile C.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ca_q10/Ca.hgh b/pseudo-and-pao/GTH_LDA/Ca_q10/Ca.hgh index c0b2c8059..54b651ff1 100644 --- a/pseudo-and-pao/GTH_LDA/Ca_q10/Ca.hgh +++ b/pseudo-and-pao/GTH_LDA/Ca_q10/Ca.hgh @@ -9,6 +9,6 @@ Ca 10.00 0.390000 -4.928146 -1.232854 0.000000 0.000000 1 0.904330 0.016806 3 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input index cf49d8880..281ebe3f4 100644 --- a/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ca Atom.PseudopotentialFile Ca.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input index cf49d8880..3d0de3df0 100644 --- a/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ca Atom.PseudopotentialFile Ca.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.04 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input index acd487812..dc6be75f7 100644 --- a/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Cd Atom.PseudopotentialFile Cd.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input index acd487812..dc6be75f7 100644 --- a/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Cd Atom.PseudopotentialFile Cd.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Cl_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cl_q7/Conquest_ion_input index f9e1c2bb4..26b2ca479 100644 --- a/pseudo-and-pao/GTH_LDA/Cl_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cl_q7/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Cl.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Co_q17/Co.hgh b/pseudo-and-pao/GTH_LDA/Co_q17/Co.hgh index 322082677..00205045c 100644 --- a/pseudo-and-pao/GTH_LDA/Co_q17/Co.hgh +++ b/pseudo-and-pao/GTH_LDA/Co_q17/Co.hgh @@ -9,7 +9,7 @@ Co 17.00 0.355000 3.418391 0.482078 0.000000 0.000000 1 0.221665 -12.075354 4 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 3 2 7.0 0 4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input index 088e8aeef..a30137eae 100644 --- a/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Co Atom.PseudopotentialFile Co.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input index 088e8aeef..06789aca2 100644 --- a/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Co Atom.PseudopotentialFile Co.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.004 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input index c8c674bd3..29ab5bcd6 100644 --- a/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Cr Atom.PseudopotentialFile Cr.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Cr_q14/Cr.hgh b/pseudo-and-pao/GTH_LDA/Cr_q14/Cr.hgh index 50df7706a..4c2cee889 100644 --- a/pseudo-and-pao/GTH_LDA/Cr_q14/Cr.hgh +++ b/pseudo-and-pao/GTH_LDA/Cr_q14/Cr.hgh @@ -9,7 +9,7 @@ Cr 14.00 0.370000 5.113362 -0.646819 0.000000 0.000000 1 0.219577 -11.157868 4 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 3 2 5.0 0 4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input index c8c674bd3..6fbc2d15e 100644 --- a/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Cr Atom.PseudopotentialFile Cr.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.008 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input index 9e0827879..0f5375344 100644 --- a/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Cs Atom.PseudopotentialFile Cs.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.02 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input index 9e0827879..86c987746 100644 --- a/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Cs Atom.PseudopotentialFile Cs.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh b/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh index 0bf50227b..d4a07e951 100644 --- a/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh +++ b/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh @@ -11,6 +11,6 @@ Cs 9.00 0.540000 35.234438 -3.318070 0.000000 0.000000 1 0.333507 -17.948259 3 -5 0 2.0 0 +5 0 2.0 1 5 1 6.0 0 6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input index 03fa57cd6..bd03495f1 100644 --- a/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Cu Atom.PseudopotentialFile Cu.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.003 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input index 03fa57cd6..0bfaf9c64 100644 --- a/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Cu Atom.PseudopotentialFile Cu.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input index 03fa57cd6..489ef0334 100644 --- a/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Cu Atom.PseudopotentialFile Cu.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Cu_q19/Cu.hgh b/pseudo-and-pao/GTH_LDA/Cu_q19/Cu.hgh index 9cef16eda..b2c55fe82 100644 --- a/pseudo-and-pao/GTH_LDA/Cu_q19/Cu.hgh +++ b/pseudo-and-pao/GTH_LDA/Cu_q19/Cu.hgh @@ -9,7 +9,7 @@ Cu 19.00 0.345000 0.381589 1.386801 0.000000 0.000000 1 0.217739 -12.508310 4 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 3 2 10.0 0 4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input index a80ca4f46..f0148bdb2 100644 --- a/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile F.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input index 5784eb55d..6cb459fd7 100644 --- a/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input @@ -8,6 +8,6 @@ General.PSFormat hgh %block Fe Atom.PseudopotentialFile Fe.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.04 +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Fe_q16/Fe.hgh b/pseudo-and-pao/GTH_LDA/Fe_q16/Fe.hgh index da65b47bd..58c0b9c97 100644 --- a/pseudo-and-pao/GTH_LDA/Fe_q16/Fe.hgh +++ b/pseudo-and-pao/GTH_LDA/Fe_q16/Fe.hgh @@ -9,7 +9,7 @@ Fe 16.00 0.360000 5.392507 -0.030066 0.000000 0.000000 1 0.223021 -12.026941 4 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 3 2 6.0 0 4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input index 5784eb55d..a3d00af02 100644 --- a/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Fe Atom.PseudopotentialFile Fe.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.004 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input index 124cf00b4..720450ea1 100644 --- a/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Ga.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ga_q13/Ga.hgh b/pseudo-and-pao/GTH_LDA/Ga_q13/Ga.hgh index 49d8520e2..16289eee1 100644 --- a/pseudo-and-pao/GTH_LDA/Ga_q13/Ga.hgh +++ b/pseudo-and-pao/GTH_LDA/Ga_q13/Ga.hgh @@ -10,6 +10,6 @@ Ga 13.00 0.490000 0.000000 0.000000 0.000000 0.000000 1 0.239081 -16.135751 3 -3 2 10.0 0 +3 2 10.0 1 4 0 2.0 0 4 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input index 124cf00b4..63d703ff2 100644 --- a/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ga Atom.PseudopotentialFile Ga.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.02 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input index 31965afea..b83e0bf6b 100644 --- a/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ge Atom.PseudopotentialFile Ge.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.04 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input index 394eeb99d..a0b895ad7 100644 --- a/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile H.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input index 33bb8a950..995d4f03f 100644 --- a/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile He.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input index 8d89050e3..c437a8d5a 100644 --- a/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Hf Atom.PseudopotentialFile Hf.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Hf_q12/Hf.hgh b/pseudo-and-pao/GTH_LDA/Hf_q12/Hf.hgh index a177500bd..c5bad05c7 100644 --- a/pseudo-and-pao/GTH_LDA/Hf_q12/Hf.hgh +++ b/pseudo-and-pao/GTH_LDA/Hf_q12/Hf.hgh @@ -11,7 +11,7 @@ Hf 12.00 0.560000 5.134801 0.529191 0.000000 0.000000 0.426388 1.459363 2.329480 -5.282764 4 -5 0 2.0 0 -5 1 6.0 0 +5 0 2.0 1 +5 1 6.0 1 5 2 2.0 0 6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input index 6a62a1aa7..8604a74d2 100644 --- a/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Hg.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input index 6a62a1aa7..80a9bc658 100644 --- a/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Hg Atom.PseudopotentialFile Hg.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.002 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input index 065e24905..0210d2029 100644 --- a/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block I Atom.PseudopotentialFile I.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.04 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input index d52d31a24..f3592fda8 100644 --- a/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block In Atom.PseudopotentialFile In.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.03 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/In_q13/In.hgh b/pseudo-and-pao/GTH_LDA/In_q13/In.hgh index 51621ba4e..75be420d8 100644 --- a/pseudo-and-pao/GTH_LDA/In_q13/In.hgh +++ b/pseudo-and-pao/GTH_LDA/In_q13/In.hgh @@ -11,6 +11,6 @@ In 13.00 0.530000 2.395404 0.000000 0.000000 0.000000 0.360488 -4.566414 0.341207 -0.773785 3 -4 2 10.0 0 +4 2 10.0 1 5 0 2.0 0 5 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input index d52d31a24..79745aedb 100644 --- a/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block In Atom.PseudopotentialFile In.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.010 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input index 0cd0aed58..5cd5f39af 100644 --- a/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ir Atom.PseudopotentialFile Ir.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ir_q17/Ir.hgh b/pseudo-and-pao/GTH_LDA/Ir_q17/Ir.hgh index c0b1d9883..794eb07ce 100644 --- a/pseudo-and-pao/GTH_LDA/Ir_q17/Ir.hgh +++ b/pseudo-and-pao/GTH_LDA/Ir_q17/Ir.hgh @@ -11,7 +11,7 @@ Ir 17.00 0.510000 4.904509 1.313786 0.000000 0.000000 0.376428 0.754315 2.590887 -5.875580 4 -5 0 2.0 0 -5 1 6.0 0 +5 0 2.0 1 +5 1 6.0 1 5 2 7.0 0 6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input index 0cd0aed58..0b86a88f4 100644 --- a/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ir Atom.PseudopotentialFile Ir.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input index 2412a637a..4d7118b91 100644 --- a/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block K Atom.PseudopotentialFile K.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.03 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input index 2412a637a..f9ab9412a 100644 --- a/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block K Atom.PseudopotentialFile K.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/K_q9/K.hgh b/pseudo-and-pao/GTH_LDA/K_q9/K.hgh index c15426aa5..5a2b9d596 100644 --- a/pseudo-and-pao/GTH_LDA/K_q9/K.hgh +++ b/pseudo-and-pao/GTH_LDA/K_q9/K.hgh @@ -7,6 +7,6 @@ K 9.00 0.400000 -4.989348 -0.756048 0.000000 0.000000 0.322359 5.256702 -0.396777 0.938947 3 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input index c5645577a..7bde0a787 100644 --- a/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Kr.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input index a9ad6e64b..daed54d38 100644 --- a/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block La Atom.PseudopotentialFile La.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/La_q11/La.hgh b/pseudo-and-pao/GTH_LDA/La_q11/La.hgh index 32cfb6475..97c9f3b8d 100644 --- a/pseudo-and-pao/GTH_LDA/La_q11/La.hgh +++ b/pseudo-and-pao/GTH_LDA/La_q11/La.hgh @@ -12,7 +12,7 @@ La 11.00 0.535000 19.909308 -1.474830 0.000000 0.000000 1 0.299310 -18.269439 4 -5 0 2.0 0 -5 1 6.0 0 +5 0 2.0 1 +5 1 6.0 1 5 2 1.0 0 6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input index 9e7fd5766..1efaf95b5 100644 --- a/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Li Atom.PseudopotentialFile Li.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.01 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input index 9e7fd5766..f00d01b54 100644 --- a/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Li.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh b/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh index af676d3a7..113595b98 100644 --- a/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh +++ b/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh @@ -1,5 +1,5 @@ -1 3 Li 3.00 0.400000 -14.034868 9.553476 -1.766488 0.084370 2 -1 0 2.0 0 +1 0 2.0 1 2 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input index 771f26aea..e7b361ac7 100644 --- a/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Mg Atom.PseudopotentialFile Mg.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Mg_q10/Mg.hgh b/pseudo-and-pao/GTH_LDA/Mg_q10/Mg.hgh index 1a57d5258..0ecbf91cc 100644 --- a/pseudo-and-pao/GTH_LDA/Mg_q10/Mg.hgh +++ b/pseudo-and-pao/GTH_LDA/Mg_q10/Mg.hgh @@ -5,6 +5,6 @@ Mg 10.00 0.210950 -19.419008 2.871331 0.000000 0.000000 1 0.105469 -10.891113 3 -2 0 2.0 0 -2 1 6.0 0 +2 0 2.0 1 +2 1 6.0 1 3 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input index 771f26aea..fb03db8a0 100644 --- a/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Mg.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input index edd84aba6..5b18448af 100644 --- a/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Mn Atom.PseudopotentialFile Mn.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Mn_q15/Mn.hgh b/pseudo-and-pao/GTH_LDA/Mn_q15/Mn.hgh index 74604db15..ad1993550 100644 --- a/pseudo-and-pao/GTH_LDA/Mn_q15/Mn.hgh +++ b/pseudo-and-pao/GTH_LDA/Mn_q15/Mn.hgh @@ -9,7 +9,7 @@ Mn 15.00 0.365000 6.748683 -0.576569 0.000000 0.000000 1 0.221422 -12.115385 4 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 3 2 5.0 0 4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input index edd84aba6..c3692f5be 100644 --- a/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Mn Atom.PseudopotentialFile Mn.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.002 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input index 6cf5bcf96..8febbb760 100644 --- a/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Mo Atom.PseudopotentialFile Mo.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Mo_q14/Mo.hgh b/pseudo-and-pao/GTH_LDA/Mo_q14/Mo.hgh index 9f79fbff5..19aea8db3 100644 --- a/pseudo-and-pao/GTH_LDA/Mo_q14/Mo.hgh +++ b/pseudo-and-pao/GTH_LDA/Mo_q14/Mo.hgh @@ -10,7 +10,7 @@ Mo 14.00 0.430000 16.237452 1.496536 0.000000 0.000000 0.525828 -1.543211 -0.473760 1.074388 4 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 4 2 5.0 0 5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input index 6cf5bcf96..421c4b5e0 100644 --- a/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Mo Atom.PseudopotentialFile Mo.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.008 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input index 27e83ecda..630f65831 100644 --- a/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile N.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input index 5bce94cc8..fa3183d29 100644 --- a/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Na Atom.PseudopotentialFile Na.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.02 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input index 5bce94cc8..18542cf74 100644 --- a/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Na Atom.PseudopotentialFile Na.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Na_q9/Na.hgh b/pseudo-and-pao/GTH_LDA/Na_q9/Na.hgh index 3ba346891..c30a34cda 100644 --- a/pseudo-and-pao/GTH_LDA/Na_q9/Na.hgh +++ b/pseudo-and-pao/GTH_LDA/Na_q9/Na.hgh @@ -5,6 +5,6 @@ Na 9.00 0.246318 -7.545593 1.125997 0.000000 0.000000 1 0.139668 -10.392083 3 -2 0 2.0 0 -2 1 6.0 0 +2 0 2.0 1 +2 1 6.0 1 3 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input index 199027f21..b73908028 100644 --- a/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Nb Atom.PseudopotentialFile Nb.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Nb_q13/Nb.hgh b/pseudo-and-pao/GTH_LDA/Nb_q13/Nb.hgh index 9f5bcc508..8fb516531 100644 --- a/pseudo-and-pao/GTH_LDA/Nb_q13/Nb.hgh +++ b/pseudo-and-pao/GTH_LDA/Nb_q13/Nb.hgh @@ -10,7 +10,7 @@ Nb 13.00 0.460000 13.505394 0.752434 0.000000 0.000000 0.513644 -1.489848 -0.363269 0.823817 4 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 4 2 4.0 0 5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input index 199027f21..2bf82349c 100644 --- a/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Nb Atom.PseudopotentialFile Nb.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input index 58b2d08d1..454b88ae6 100644 --- a/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Ne.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input index 78a71486a..50c7376f7 100644 --- a/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ni Atom.PseudopotentialFile Ni.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.003 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input index 78a71486a..d420acd75 100644 --- a/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ni Atom.PseudopotentialFile Ni.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ni_q18/Ni.hgh b/pseudo-and-pao/GTH_LDA/Ni_q18/Ni.hgh index f8143adcf..320ed444b 100644 --- a/pseudo-and-pao/GTH_LDA/Ni_q18/Ni.hgh +++ b/pseudo-and-pao/GTH_LDA/Ni_q18/Ni.hgh @@ -9,7 +9,7 @@ Ni 18.00 0.350000 3.610311 0.449638 0.000000 0.000000 1 0.214949 -13.395062 4 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 3 2 8.0 0 4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input index 7ddfad4e1..45f14f61c 100644 --- a/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile O.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input index da26fcf0a..e146c467b 100644 --- a/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Os Atom.PseudopotentialFile Os.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Os_q16/Os.hgh b/pseudo-and-pao/GTH_LDA/Os_q16/Os.hgh index b60b1e0bf..347e80266 100644 --- a/pseudo-and-pao/GTH_LDA/Os_q16/Os.hgh +++ b/pseudo-and-pao/GTH_LDA/Os_q16/Os.hgh @@ -11,7 +11,7 @@ Os 16.00 0.520000 5.613073 0.921955 0.000000 0.000000 0.380252 0.880133 2.527968 -5.732892 4 -5 0 2.0 0 -5 1 6.0 0 +5 0 2.0 1 +5 1 6.0 1 5 2 6.0 0 6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input index da26fcf0a..8a586b554 100644 --- a/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Os Atom.PseudopotentialFile Os.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.008 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input index 62a15e691..e59e5dc58 100644 --- a/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile P.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input index f804425f0..7d33bf3c4 100644 --- a/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Pb Atom.PseudopotentialFile Pb.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.0048 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input index ba2635853..3419a04bd 100644 --- a/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Pd Atom.PseudopotentialFile Pd.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input index ba2635853..07a58d8a0 100644 --- a/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Pd Atom.PseudopotentialFile Pd.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Pd_q18/Pd.hgh b/pseudo-and-pao/GTH_LDA/Pd_q18/Pd.hgh index af8b69eeb..db7198403 100644 --- a/pseudo-and-pao/GTH_LDA/Pd_q18/Pd.hgh +++ b/pseudo-and-pao/GTH_LDA/Pd_q18/Pd.hgh @@ -10,7 +10,7 @@ Pd 18.00 0.410000 15.720259 0.140765 0.000000 0.000000 0.494916 -1.608273 -0.637895 1.446609 4 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 4 2 9.0 0 5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input index 1be95af90..919a81639 100644 --- a/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Po Atom.PseudopotentialFile Po.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input index ab679245e..7db102ad3 100644 --- a/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Pt Atom.PseudopotentialFile Pt.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.011 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input index ab679245e..f9f7199f7 100644 --- a/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Pt Atom.PseudopotentialFile Pt.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Pt_q18/Pt.hgh b/pseudo-and-pao/GTH_LDA/Pt_q18/Pt.hgh index ac9db76af..7998d3a7c 100644 --- a/pseudo-and-pao/GTH_LDA/Pt_q18/Pt.hgh +++ b/pseudo-and-pao/GTH_LDA/Pt_q18/Pt.hgh @@ -11,7 +11,7 @@ Pt 18.00 0.500000 5.445832 1.156382 0.000000 0.000000 0.367964 0.632067 2.537907 -5.755431 4 -5 0 2.0 0 -5 1 6.0 0 +5 0 2.0 1 +5 1 6.0 1 5 2 9.0 0 6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input index f8087f6ac..a633d47af 100644 --- a/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input @@ -8,6 +8,21 @@ General.PSFormat hgh %block Rb Atom.PseudopotentialFile Rb.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 3 +Atom.BasisBlock RbBlock %endblock - +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block RbBlock +# n, l, number of zetas +5 0 2 +5 1 1 +4 2 1 +# Radii for PAOs (bohr) +12.7 8.2 +12.7 +12.7 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input index f8087f6ac..f587e06ff 100644 --- a/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input @@ -8,6 +8,25 @@ General.PSFormat hgh %block Rb Atom.PseudopotentialFile Rb.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock RbBlock %endblock - +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block RbBlock +# n, l, number of zetas +4 0 1 +4 1 1 +5 0 2 +5 1 1 +4 2 1 +# Radii for PAOs (bohr) +4.5 +5.5 +12.7 6.4 +12.7 +12.7 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Rb_q9/Rb.hgh b/pseudo-and-pao/GTH_LDA/Rb_q9/Rb.hgh index 9b11cb579..da4256253 100644 --- a/pseudo-and-pao/GTH_LDA/Rb_q9/Rb.hgh +++ b/pseudo-and-pao/GTH_LDA/Rb_q9/Rb.hgh @@ -9,6 +9,6 @@ Rb 9.00 0.490000 4.504151 -0.741018 0.000000 0.000000 1 0.514895 0.449376 3 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input index a015cf481..b7ddbd7a3 100644 --- a/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Re Atom.PseudopotentialFile Re.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Re_q15/Re.hgh b/pseudo-and-pao/GTH_LDA/Re_q15/Re.hgh index 4306227a0..ab2b5e9fe 100644 --- a/pseudo-and-pao/GTH_LDA/Re_q15/Re.hgh +++ b/pseudo-and-pao/GTH_LDA/Re_q15/Re.hgh @@ -11,7 +11,7 @@ Re 15.00 0.530000 5.592660 0.943957 0.000000 0.000000 0.390395 0.875251 2.501356 -5.672543 4 -5 0 2.0 0 -5 1 6.0 0 +5 0 2.0 1 +5 1 6.0 1 5 2 5.0 0 6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input index a015cf481..e2524447c 100644 --- a/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Re Atom.PseudopotentialFile Re.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.008 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input index b01a532da..9d13403d8 100644 --- a/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Rh Atom.PseudopotentialFile Rh.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Rh_q17/Rh.hgh b/pseudo-and-pao/GTH_LDA/Rh_q17/Rh.hgh index cd7347bd5..80658fe42 100644 --- a/pseudo-and-pao/GTH_LDA/Rh_q17/Rh.hgh +++ b/pseudo-and-pao/GTH_LDA/Rh_q17/Rh.hgh @@ -10,7 +10,7 @@ Rh 17.00 0.420000 15.225012 0.415911 0.000000 0.000000 0.496950 -1.685594 -0.611921 1.387707 4 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 4 2 8.0 0 5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input index b01a532da..adc6f1d74 100644 --- a/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Rh Atom.PseudopotentialFile Rh.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.006 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input index 1779a0e5d..9cc061855 100644 --- a/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Rn Atom.PseudopotentialFile Rn.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Rn_q8/Rn.hgh b/pseudo-and-pao/GTH_LDA/Rn_q8/Rn.hgh index 04a4e75ba..cf2102490 100644 --- a/pseudo-and-pao/GTH_LDA/Rn_q8/Rn.hgh +++ b/pseudo-and-pao/GTH_LDA/Rn_q8/Rn.hgh @@ -1,11 +1,13 @@ 2 3 -Rn 8 0.57000000 14.62918461 0.00000000 0.00000000 0.00000000 +Rn 8.00 0.57000000 14.62918461 0.00000000 0.00000000 0.00000000 3 0.61518195 0.98183224 0.40238854 -0.02938821 -1.03896274 0.07588004 -0.12045584 + 2 0.67669721 0.61227859 0.14541822 -0.34412231 + 1 0.78833715 0.55774596 2 6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input index aef99978d..391fdc7ea 100644 --- a/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ru Atom.PseudopotentialFile Ru.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ru_q16/Ru.hgh b/pseudo-and-pao/GTH_LDA/Ru_q16/Ru.hgh index 5b54c6fcd..ca335fa6c 100644 --- a/pseudo-and-pao/GTH_LDA/Ru_q16/Ru.hgh +++ b/pseudo-and-pao/GTH_LDA/Ru_q16/Ru.hgh @@ -10,7 +10,7 @@ Ru 16.00 0.430000 13.582571 0.596227 0.000000 0.000000 0.495850 -1.597870 -0.513935 1.165495 4 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 4 2 7.0 0 5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input index aef99978d..f19c7b23e 100644 --- a/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ru Atom.PseudopotentialFile Ru.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.006 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input index 6078a51be..ee1a843ff 100644 --- a/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile S.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input index 27c034a44..ba769a03e 100644 --- a/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Sb Atom.PseudopotentialFile Sb.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.02 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input index d91ff68c4..d3ea24fcf 100644 --- a/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Sc Atom.PseudopotentialFile Sc.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Sc_q11/Sc.hgh b/pseudo-and-pao/GTH_LDA/Sc_q11/Sc.hgh index 320af7058..1966b709e 100644 --- a/pseudo-and-pao/GTH_LDA/Sc_q11/Sc.hgh +++ b/pseudo-and-pao/GTH_LDA/Sc_q11/Sc.hgh @@ -9,7 +9,7 @@ Sc 11.00 0.385000 7.425036 -0.489852 0.000000 0.000000 1 0.252945 -8.020892 4 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 3 2 1.0 0 4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input index d91ff68c4..d5c702afb 100644 --- a/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Sc Atom.PseudopotentialFile Sc.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.006 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input index 4d502c645..53f9e9ea8 100644 --- a/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Se.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input index 20431e9b6..2c5c2cebf 100644 --- a/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Si.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input index e2ba46876..48d6d5478 100644 --- a/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Sn Atom.PseudopotentialFile Sn.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.015 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Sr_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sr_q10/Conquest_ion_input index 118524d3c..c86af85f8 100644 --- a/pseudo-and-pao/GTH_LDA/Sr_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sr_q10/Conquest_ion_input @@ -8,6 +8,25 @@ General.PSFormat hgh %block Sr Atom.PseudopotentialFile Sr.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock SrBlock %endblock - +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block SrBlock +# n, l, number of zetas +4 0 1 +4 1 1 +5 0 2 +5 1 1 +4 2 1 +# Radii for PAOs (bohr) +4.1 +4.9 +10.8 5.8 +10.8 +10.8 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Sr_q10/Sr.hgh b/pseudo-and-pao/GTH_LDA/Sr_q10/Sr.hgh index a993b7c26..880b5f337 100644 --- a/pseudo-and-pao/GTH_LDA/Sr_q10/Sr.hgh +++ b/pseudo-and-pao/GTH_LDA/Sr_q10/Sr.hgh @@ -9,6 +9,6 @@ Sr 10.00 0.480000 5.571455 -1.079963 0.000000 0.000000 1 0.502045 0.438728 3 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input index 118524d3c..85e0039a5 100644 --- a/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input @@ -8,6 +8,21 @@ General.PSFormat hgh %block Sr Atom.PseudopotentialFile Sr.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 3 +Atom.BasisBlock SrBlock %endblock - +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block SrBlock +# n, l, number of zetas +5 0 2 +5 1 1 +4 2 1 +# Radii for PAOs (bohr) +10.8 5.8 +10.8 +10.8 +%endblock diff --git a/pseudo-and-pao/GTH_LDA/Ta_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ta_q13/Conquest_ion_input index 15ff8321d..940fd5557 100644 --- a/pseudo-and-pao/GTH_LDA/Ta_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ta_q13/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ta Atom.PseudopotentialFile Ta.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ta_q13/Ta.hgh b/pseudo-and-pao/GTH_LDA/Ta_q13/Ta.hgh index c6d0ebaea..9aad991f6 100644 --- a/pseudo-and-pao/GTH_LDA/Ta_q13/Ta.hgh +++ b/pseudo-and-pao/GTH_LDA/Ta_q13/Ta.hgh @@ -11,7 +11,7 @@ Ta 13.00 0.550000 4.546236 0.779422 0.000000 0.000000 0.410994 1.348495 2.375420 -5.386947 4 -5 0 2.0 0 -5 1 6.0 0 +5 0 2.0 1 +5 1 6.0 1 5 2 3.0 0 6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ta_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ta_q5/Conquest_ion_input index 15ff8321d..88ab1edb7 100644 --- a/pseudo-and-pao/GTH_LDA/Ta_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ta_q5/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Ta.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input index 85b230c79..901ac8d20 100644 --- a/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Tc Atom.PseudopotentialFile Tc.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Tc_q15/Tc.hgh b/pseudo-and-pao/GTH_LDA/Tc_q15/Tc.hgh index 61aba860a..5b7926cc1 100644 --- a/pseudo-and-pao/GTH_LDA/Tc_q15/Tc.hgh +++ b/pseudo-and-pao/GTH_LDA/Tc_q15/Tc.hgh @@ -10,7 +10,7 @@ Tc 15.00 0.430000 14.910011 1.046381 0.000000 0.000000 0.510487 -1.586709 -0.499301 1.132307 4 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 4 2 5.0 0 5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input index 85b230c79..a581576f6 100644 --- a/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Tc Atom.PseudopotentialFile Tc.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.004 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input index be492eea1..ab6a509b7 100644 --- a/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Te Atom.PseudopotentialFile Te.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.025 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ti_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ti_q12/Conquest_ion_input index 03c293af5..349f6257d 100644 --- a/pseudo-and-pao/GTH_LDA/Ti_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ti_q12/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ti Atom.PseudopotentialFile Ti.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Ti_q12/Ti.hgh b/pseudo-and-pao/GTH_LDA/Ti_q12/Ti.hgh index 5d4ee2f3c..13bb970b7 100644 --- a/pseudo-and-pao/GTH_LDA/Ti_q12/Ti.hgh +++ b/pseudo-and-pao/GTH_LDA/Ti_q12/Ti.hgh @@ -9,7 +9,7 @@ Ti 12.00 0.380000 7.548789 -0.588377 0.000000 0.000000 1 0.242948 -9.125896 4 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 3 2 2.0 0 4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input index 03c293af5..95d512bbb 100644 --- a/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Ti Atom.PseudopotentialFile Ti.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Tl_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tl_q13/Conquest_ion_input index 442744846..069aba783 100644 --- a/pseudo-and-pao/GTH_LDA/Tl_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Tl_q13/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Tl Atom.PseudopotentialFile Tl.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Tl_q13/Tl.hgh b/pseudo-and-pao/GTH_LDA/Tl_q13/Tl.hgh index 422338f56..6c6192e09 100644 --- a/pseudo-and-pao/GTH_LDA/Tl_q13/Tl.hgh +++ b/pseudo-and-pao/GTH_LDA/Tl_q13/Tl.hgh @@ -10,6 +10,6 @@ Tl 13.00 0.550000 7.301886 0.000000 0.000000 0.000000 0.393185 -3.200652 1.326534 -3.008296 3 -5 2 10.0 0 +5 2 10.0 1 6 0 2.0 0 6 1 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input index 442744846..96986125f 100644 --- a/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Tl Atom.PseudopotentialFile Tl.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.004 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input index a74d9f4f4..e1ab27bc9 100644 --- a/pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block V Atom.PseudopotentialFile V.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/V_q13/V.hgh b/pseudo-and-pao/GTH_LDA/V_q13/V.hgh index a339e9426..861ea4d6d 100644 --- a/pseudo-and-pao/GTH_LDA/V_q13/V.hgh +++ b/pseudo-and-pao/GTH_LDA/V_q13/V.hgh @@ -9,7 +9,7 @@ V 13.00 0.375000 4.941291 -0.096443 0.000000 0.000000 1 0.240791 -8.828518 4 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 3 2 3.0 0 4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input index a74d9f4f4..8ce78b617 100644 --- a/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block V Atom.PseudopotentialFile V.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.004 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input index 79e0f9a74..2673944c4 100644 --- a/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block W Atom.PseudopotentialFile W.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/W_q14/W.hgh b/pseudo-and-pao/GTH_LDA/W_q14/W.hgh index f83cc4743..ae18e8a49 100644 --- a/pseudo-and-pao/GTH_LDA/W_q14/W.hgh +++ b/pseudo-and-pao/GTH_LDA/W_q14/W.hgh @@ -11,7 +11,7 @@ W 14.00 0.540000 4.800251 0.901544 0.000000 0.000000 0.399602 1.177436 2.448917 -5.553621 4 -5 0 2.0 0 -5 1 6.0 0 +5 0 2.0 1 +5 1 6.0 1 5 2 4.0 0 6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input index 79e0f9a74..fb4efcc04 100644 --- a/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block W Atom.PseudopotentialFile W.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input index 9f20d086c..7bb7ae3bd 100644 --- a/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Xe Atom.PseudopotentialFile Xe.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.020 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input index 2fafa5772..e556d9418 100644 --- a/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Y Atom.PseudopotentialFile Y.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Y_q11/Y.hgh b/pseudo-and-pao/GTH_LDA/Y_q11/Y.hgh index 967b5f9c4..80c535ea5 100644 --- a/pseudo-and-pao/GTH_LDA/Y_q11/Y.hgh +++ b/pseudo-and-pao/GTH_LDA/Y_q11/Y.hgh @@ -10,7 +10,7 @@ Y 11.00 0.475000 6.892621 -1.448411 0.000000 0.000000 0.503642 0.339919 -0.007956 0.018043 4 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 4 2 1.0 0 5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input index 2fafa5772..782fbdd87 100644 --- a/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Y Atom.PseudopotentialFile Y.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input index ee0898f48..e9632ff44 100644 --- a/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Zn Atom.PseudopotentialFile Zn.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.004 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input index ee0898f48..4117a469d 100644 --- a/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Zn Atom.PseudopotentialFile Zn.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input index ee0898f48..b63a8d55b 100644 --- a/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Zn Atom.PseudopotentialFile Zn.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Zn_q20/Zn.hgh b/pseudo-and-pao/GTH_LDA/Zn_q20/Zn.hgh index fc5971cd6..f8dc259b0 100644 --- a/pseudo-and-pao/GTH_LDA/Zn_q20/Zn.hgh +++ b/pseudo-and-pao/GTH_LDA/Zn_q20/Zn.hgh @@ -9,7 +9,7 @@ Zn 20.00 0.340000 -0.621649 1.274223 0.000000 0.000000 1 0.206562 -14.032174 4 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 3 2 10.0 0 4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input index a1f9ebd6a..3fbe95749 100644 --- a/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Zr Atom.PseudopotentialFile Zr.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_LDA/Zr_q12/Zr.hgh b/pseudo-and-pao/GTH_LDA/Zr_q12/Zr.hgh index 717bced49..ec947ca4d 100644 --- a/pseudo-and-pao/GTH_LDA/Zr_q12/Zr.hgh +++ b/pseudo-and-pao/GTH_LDA/Zr_q12/Zr.hgh @@ -10,7 +10,7 @@ Zr 12.00 0.470000 6.342618 -1.732171 0.000000 0.000000 0.588252 0.334637 0.086216 -0.195520 4 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 4 2 2.0 0 5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input index a1f9ebd6a..bfe6cc493 100644 --- a/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Zr Atom.PseudopotentialFile Zr.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.005 %endblock - - From 606fb71e9920d5fe4676134b813de1f1a951fca9 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Fri, 7 Jun 2024 16:54:37 +0100 Subject: [PATCH 184/249] Close to finishing GTH/HGH PAO solver Note that many changes are entirely heuristic --- tools/BasisGeneration/read_module.f90 | 70 +++++++++++--------------- tools/BasisGeneration/schro_module.f90 | 32 ++++++++---- 2 files changed, 50 insertions(+), 52 deletions(-) diff --git a/tools/BasisGeneration/read_module.f90 b/tools/BasisGeneration/read_module.f90 index a214fb627..0a4c440e8 100644 --- a/tools/BasisGeneration/read_module.f90 +++ b/tools/BasisGeneration/read_module.f90 @@ -21,11 +21,14 @@ module read integer :: ps_format integer :: energy_units ! Local for reading; 1 is Ha, 2 is eV + integer :: max_scf_iters, max_solver_iters real(double) :: energy_conv ! Define a factor for energy conversion (often 1.0) real(double) :: energy_semicore ! Threshold for semi-core states real(double) :: shallow_state_energy ! Energy to define shallow states (maybe too large) real(double), save :: gen_energy_semicore ! System-wide threshold for semi-core states real(double) :: width, prefac ! Defaults + real(double) :: alpha_scf + real(double) :: e_step logical, save :: flag_gen_use_Vl logical :: flag_adjust_deltaE = .false. @@ -96,6 +99,16 @@ subroutine read_general_input gen_energy_semicore = fdf_double('General.SemicoreEnergy',-one) if(gen_energy_semicore>zero) & write(*,fmt='(4x,"Error: your semi-core threshold is positive ! ",f6.3)') gen_energy_semicore + ! + ! SCF parameters + ! + alpha_scf = fdf_double('General.SCFMixing',half) + max_scf_iters = fdf_integer('General.SCFMaxIters',200) + ! + ! Solver parameters + ! + e_step = fdf_double('General.SolverStep',0.1_double) + max_solver_iters = fdf_integer('General.SolverMaxIters',200) return end subroutine read_general_input @@ -479,7 +492,7 @@ subroutine read_hgh_input(i_species) use numbers use pseudo_tm_info, ONLY: pseudo use input_module, ONLY: io_assign, io_close, leqi - use mesh, ONLY: alpha, beta + use mesh, ONLY: alpha, beta, rr_squared, drdi use pseudo_atom_info, ONLY: val, allocate_val, local_and_vkb, allocate_vkb, hamann_version, & deltaE_large_radius, hgh_data use pseudo_tm_info, ONLY: alloc_pseudo_info, pseudo @@ -503,7 +516,7 @@ subroutine read_hgh_input(i_species) logical :: flag_core_done = .false. logical, dimension(3,0:3) :: flag_min real(double) :: dummy, dummy2, highest_energy, root_two, proj, rr_lp, pj, pjp - real(double) :: rl_base, rl_sqrt, rr, rr_l, rr_rl, rr_rl2, rr_rl4, rr_rl6 + real(double) :: rl_base, rl_sqrt, rr, rr_l, rr_rl, rr_rl2, rr_rl4, rr_rl6, charge real(double), dimension(:,:), allocatable :: gamma_fac real(double), dimension(:,:), allocatable :: hnl real(double), dimension(:,:,:), allocatable :: hnl_pass, hnl_store @@ -511,7 +524,7 @@ subroutine read_hgh_input(i_species) real(double), dimension(15):: work real(double), dimension(3,3) :: tmp - write(*,*) 'Starting HGH reading' + write(*,fmt='("Using GTH/HGH pseudopotential")') ! ! Zero arrays ! @@ -547,7 +560,7 @@ subroutine read_hgh_input(i_species) allocate(hgh_data(i_species)%r(0:max_l), hgh_data(i_species)%h(3,0:max_l)) hgh_data(i_species)%r = zero hgh_data(i_species)%h = zero - if(iprint>4) write(*,fmt='("Reading HGH file, with lmax=",i1)') hgh_data(i_species)%maxl + write(*,fmt='("Maximum angular momentum for pseudopotential is l=",i1)') hgh_data(i_species)%maxl!pseudo(i_species)%lmax ! ! Read in parameters for local potential ! @@ -558,12 +571,12 @@ subroutine read_hgh_input(i_species) do i=1,n_species if(leqi(char_in,pte(i))) then pseudo(i_species)%z = i - write(*,*) 'Z is ',pseudo(i_species)%z exit end if end do pseudo(i_species)%zcore = pseudo(i_species)%z - hgh_data(i_species)%Zion - write(*,*) pseudo(i_species)%zcore,' core and ',pseudo(i_species)%zval,' valence electrons' + write(*,fmt='("There are ",f6.2," core and ",f6.2," valence electrons")') pseudo(i_species)%zcore, pseudo(i_species)%zval + write(*,fmt='("The atomic number is",f6.2)') pseudo(i_species)%z ! ! Read data for non-local projectors ! @@ -593,10 +606,6 @@ subroutine read_hgh_input(i_species) hnl(j,i) = hnl(i,j) end do end do - write(*,*) 'H coefficient matrix' - do i=1,max_nl_proj - write(*,*) hnl(:,i) - end do ! Store original data hnl_pass(1:max_nl_proj,1:max_nl_proj,ell) = hnl hnl_store(1:max_nl_proj,1:max_nl_proj,ell) = hnl @@ -610,32 +619,6 @@ subroutine read_hgh_input(i_species) do i=1,max_nl_proj hgh_data(i_species)%h(i,ell) = eval(i) end do - ! Output and check that transform worked; only for checking during development - !do i=1,max_nl_proj - ! write(*,*) 'Eval and vec: ',eval(i),hnl_pass(1:max_nl_proj,i,ell) - ! hgh_data(i_species)%h(i,ell) = eval(i) - !end do - !! Check diag - !tmp = zero - !do i=1,max_nl_proj - ! do j=1,max_nl_proj - ! do k=1,max_nl_proj - ! tmp(j,i)=tmp(j,i) + hnl(j,k)*hnl_pass(k,i,ell) - ! end do - ! end do - !end do - !hnl = zero - !do i=1,max_nl_proj - ! do j=1,max_nl_proj - ! do k=1,max_nl_proj - ! hnl(j,i) = hnl(j,i) + hnl_pass(k,j,ell)*tmp(k,i) - ! end do - ! end do - !end do - !write(*,*) 'After diag:' - !do i=1,max_nl_proj - ! write(*,*) hnl(:,i) - !end do else hgh_data(i_species)%h(1,ell) = hnl(1,1) hnl_store(1,1,ell) = hnl(1,1) @@ -645,7 +628,6 @@ subroutine read_hgh_input(i_species) ! ! Transfer data into Conquest structures ! - write(*,*) 'Number of NL projectors: ',local_and_vkb%n_nl_proj write(*,fmt='("Total number of VKB projectors: ",i2)') local_and_vkb%n_nl_proj call alloc_pseudo_info(pseudo(i_species),local_and_vkb%n_nl_proj) i=0 @@ -667,10 +649,9 @@ subroutine read_hgh_input(i_species) read(lun,*) val%n(i), val%l(i), val%occ(i), val%semicore(i) val%en_ps(i) = zero if(val%occ(i)>RD_ERR) n_occ = n_occ + 1 - write(*,*) 'n, l, occ: ',val%n(i), val%l(i), val%occ(i) + write(*,fmt='("n, l and occupancy: ",i1," ",i1,f6.2)') val%n(i), val%l(i), val%occ(i) end do val%n_occ = n_occ - write(*,*) 'Occupied: ',n_occ call io_close(lun) ! ! Grid size @@ -696,12 +677,17 @@ subroutine read_hgh_input(i_species) ! Read density or set to zero open(unit=40,file='charge.dat',status='old',iostat=ios) if(ios==0) then + !charge = zero do i=1,ngrid read(40,*) rr,local_and_vkb%charge(i) + charge = charge + alpha*rr*rr*rr*local_and_vkb%charge(i) ! if(abs(rr-(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)))>1e-5_double) & ! write(*,*) 'Mesh error: ',rr,(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)) end do close(40) + if(iprint>4) write(*,*) 'Charge read in integrates to : ',charge + ! Normalise + local_and_vkb%charge = local_and_vkb%charge*pseudo(i_species)%zval/charge else local_and_vkb%charge = zero end if @@ -737,7 +723,7 @@ subroutine read_hgh_input(i_species) end do end do ! Set logarithmic grid and work out projector radius - n_r_proj_max = 0 + n_r_proj_max = 1 flag_min = .true. do i=1,ngrid do ell = 0,max_l @@ -746,14 +732,14 @@ subroutine read_hgh_input(i_species) rr_l = local_and_vkb%rr(i)**(ell + 2*(j-1)) proj = root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) if(abs(proj)<1e-8.and.flag_min(j,ell)) then - local_and_vkb%core_radius(ell) = local_and_vkb%rr(i) + if(local_and_vkb%rr(i)>local_and_vkb%core_radius(ell)) local_and_vkb%core_radius(ell) = local_and_vkb%rr(i) if(local_and_vkb%rr(i)>local_and_vkb%rr(n_r_proj_max)) n_r_proj_max = i flag_min(j,ell) = .false. + write(*,'("l=",i1," core radius ",f6.3," bohr")') ell, local_and_vkb%core_radius(ell) end if end do end do end do - write(*,*) 'Projector cutoff is ',local_and_vkb%rr(n_r_proj_max),n_r_proj_max ! Now calculate projectors local_and_vkb%r_vkb = local_and_vkb%rr(n_r_proj_max) local_and_vkb%ngrid_vkb = n_r_proj_max diff --git a/tools/BasisGeneration/schro_module.f90 b/tools/BasisGeneration/schro_module.f90 index bc042d699..d3f0f74dc 100644 --- a/tools/BasisGeneration/schro_module.f90 +++ b/tools/BasisGeneration/schro_module.f90 @@ -92,8 +92,9 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) use numbers use mesh, ONLY: rr, nmesh, drdi_squared, rr_squared,drdi use radial_xc, ONLY: get_vxc - use read, ONLY: ps_format, hgh + use read, ONLY: ps_format, hgh, alpha_scf, max_scf_iters use pseudo_tm_info, ONLY: pseudo + use GenComms, ONLY: cq_abort implicit none @@ -103,14 +104,13 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) ! Local variables integer :: i_shell, ell, en, i, iter, maxiter - real(double) :: radius_large, large_energy, resid, alpha_scf, total_charge, check + real(double) :: radius_large, large_energy, resid, total_charge, check real(double), allocatable, dimension(:) :: psi, newcharge allocate(psi(nmesh),newcharge(nmesh)) psi = zero newcharge = zero - alpha_scf = 0.2_double - maxiter = 100 + maxiter = max_scf_iters iter = 0 if(iprint>2) write(*,fmt='(/2x,"Finding unconfined energies for valence states")') resid = one @@ -150,6 +150,12 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) check = check + drdi(i)*rr_squared(i)*local_and_vkb%charge(i) end do local_and_vkb%charge = alpha_scf*newcharge + (one-alpha_scf)*local_and_vkb%charge + ! We can use these lines to write out the charge for future solvers + !open(unit=70,file='charge_out.dat',position="append") + !do i=1,nmesh + ! write(70,*) rr(i), newcharge(i)!local_and_vkb%charge(i) + !end do + !close(70) ! Integrate total_charge = zero check = zero @@ -160,7 +166,7 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) end do ! This rescales charge to have full valence value, but can be unstable !if(abs(check-total_charge)>RD_ERR) local_and_vkb%charge = local_and_vkb%charge*total_charge/check - write(*,*) 'Residual is ',resid, total_charge, check + if(iprint>2) write(*,fmt='("Iteration ",i4," residual ",e14.6)') iter,resid if(iprint>0) then write(*,fmt='(/2x,"Unconfined valence state energies (Ha)")') write(*,fmt='(2x," n l AE energy PAO energy")') @@ -182,6 +188,12 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) if(pseudo(i_species)%flag_pcc) local_and_vkb%charge = local_and_vkb%charge - local_and_vkb%pcc end do if(iter>maxiter) call cq_abort("Exceeded iterations in SCF") + ! We can use these lines to write out the charge for future solvers + open(unit=70,file='charge_out.dat') + do i=1,nmesh + write(70,*) rr(i), newcharge(i)!local_and_vkb%charge(i) + end do + close(70) return end subroutine find_unconfined_valence_states @@ -843,7 +855,7 @@ subroutine find_radius_from_energy(i_species,en,ell,Rc,energy,vha,vxc,flag_use_s end if end do else - write(*,*) '# Using VKB potentials' + !write(*,*) '# Using VKB potentials' do i=1,nmesh potential(i) = local_and_vkb%local(i) + vha(i) + vxc(i) g_temp = (drdi_squared(i)*(two*(energy - potential(i))-l_l_plus_one/rr_squared(i)) - alpha_sq_over_four)/twelve @@ -866,7 +878,7 @@ subroutine find_radius_from_energy(i_species,en,ell,Rc,energy,vha,vxc,flag_use_s end if end do end if - write(*,*) '# Crossings, nodes: ',n_crossings, n_nodes + !write(*,*) '# Crossings, nodes: ',n_crossings, n_nodes if(n_crossings Date: Mon, 10 Jun 2024 14:14:01 +0100 Subject: [PATCH 185/249] Tweak for purely local potentials Avoid testing for on-site location when using local potentials in the force routines for the PAO-projector matrix as this causes an error --- src/build_PAO_matrices.module.f90 | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/build_PAO_matrices.module.f90 b/src/build_PAO_matrices.module.f90 index a888c9f05..593ea7943 100644 --- a/src/build_PAO_matrices.module.f90 +++ b/src/build_PAO_matrices.module.f90 @@ -457,6 +457,7 @@ subroutine assemble_deriv_2(direction,range,matA,flag) !use angular_coeff_routines, ONLY: numerical_ol_gradient use matrix_data, ONLY: mat, halo use mult_module, ONLY: matrix_scale, store_matrix_value_pos, matrix_pos + use pseudo_tm_info, ONLY: pseudo implicit none @@ -501,6 +502,8 @@ subroutine assemble_deriv_2(direction,range,matA,flag) neigh_global_part = BCS_parts%lab_cell(mat(part,range)%i_part(ist)) neigh_global_num = id_glob(parts%icell_beg(neigh_global_part)+mat(part,range)%i_seq(ist)-1) neigh_species = species_glob(neigh_global_num) + ! This avoids a problem when using only a local potential + if(flag==3.and.pseudo(neigh_species)%n_pjnl==0) cycle ! Where to put the result - this will become matrix_pos wheremat = matrix_pos(matA,iprim,halo(range)%i_halo(gcspart)) ! Now loop over support functions and PAOs and call routine From fd41d68b3ba75dff7b43b0d3124975da6da6d9e2 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Mon, 10 Jun 2024 14:23:16 +0100 Subject: [PATCH 186/249] Updates to H, He, Li, Be local only Changed input files to permit use of H, He, Li (q=3) and Be (q=4) which are purely local potentials --- pseudo-and-pao/GTH_LDA/Be_q4/Be.hgh | 8 ++++++-- pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/H_q1/H.hgh | 8 ++++++-- pseudo-and-pao/GTH_LDA/He_q2/He.hgh | 6 +++++- pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh | 6 +++++- 6 files changed, 24 insertions(+), 6 deletions(-) diff --git a/pseudo-and-pao/GTH_LDA/Be_q4/Be.hgh b/pseudo-and-pao/GTH_LDA/Be_q4/Be.hgh index 76d868657..b79f44285 100644 --- a/pseudo-and-pao/GTH_LDA/Be_q4/Be.hgh +++ b/pseudo-and-pao/GTH_LDA/Be_q4/Be.hgh @@ -1,5 +1,9 @@ --1 3 +1 3 Be 4.00 0.325000 -24.015041 17.204014 -3.326390 0.165419 +0 +0.0 0.0 +0 +0.0 0.0 2 -1 0 2.0 0 +1 0 2.0 1 2 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input index 4aef43eab..98fc171d0 100644 --- a/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Be Atom.PseudopotentialFile Be.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock diff --git a/pseudo-and-pao/GTH_LDA/H_q1/H.hgh b/pseudo-and-pao/GTH_LDA/H_q1/H.hgh index 060375cfc..1d98d338e 100644 --- a/pseudo-and-pao/GTH_LDA/H_q1/H.hgh +++ b/pseudo-and-pao/GTH_LDA/H_q1/H.hgh @@ -1,4 +1,8 @@ --1 3 +1 3 H 1.00 0.200000 -4.180237 0.725075 0.000000 0.000000 +0 +0.0 0.0 +0 +0.0 0.0 1 -1 0 1.0 0 +1 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/He_q2/He.hgh b/pseudo-and-pao/GTH_LDA/He_q2/He.hgh index 2fda6514d..ad8651361 100644 --- a/pseudo-and-pao/GTH_LDA/He_q2/He.hgh +++ b/pseudo-and-pao/GTH_LDA/He_q2/He.hgh @@ -1,4 +1,8 @@ --1 3 +1 3 He 2.00 0.200000 -9.112023 1.698368 0.000000 0.000000 +0 +0.0 0.0 +0 +0.0 0.0 1 1 0 2.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input index f00d01b54..77cc43752 100644 --- a/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Li Atom.PseudopotentialFile Li.hgh Atom.ZetaForm com +Atom.Perturbative_Polarised F %endblock diff --git a/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh b/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh index 113595b98..7922322a8 100644 --- a/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh +++ b/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh @@ -1,5 +1,9 @@ --1 3 +1 3 Li 3.00 0.400000 -14.034868 9.553476 -1.766488 0.084370 +0 +0.0 0.0 +0 +0.0 0.0 2 1 0 2.0 1 2 0 1.0 0 From fab34a203818525cf51c4081cd6241d3ceef6eb8 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Mon, 10 Jun 2024 14:48:05 +0100 Subject: [PATCH 187/249] Tweaks to allow full generation except for Ba q=2, Ta q=5 --- .../GTH_LDA/Ag_q1/Conquest_ion_input | 1 + .../GTH_LDA/Be_q4/Conquest_ion_input | 1 + .../GTH_LDA/Co_q17/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Cu_q19/charge.dat | 1238 ++++++++++++++++ .../GTH_LDA/Fe_q16/Conquest_ion_input | 2 + .../GTH_LDA/Hg_q12/Conquest_ion_input | 3 + .../GTH_LDA/Ni_q18/Conquest_ion_input | 2 + .../GTH_LDA/Y_q3/Conquest_ion_input | 4 +- pseudo-and-pao/GTH_LDA/Zn_q20/charge.dat | 1241 +++++++++++++++++ 9 files changed, 2492 insertions(+), 1 deletion(-) create mode 100644 pseudo-and-pao/GTH_LDA/Cu_q19/charge.dat create mode 100644 pseudo-and-pao/GTH_LDA/Zn_q20/charge.dat diff --git a/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input index 05cd508c5..f77031537 100644 --- a/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Ag Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.002 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input index 98fc171d0..686933eab 100644 --- a/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +#IO.Iprint 5 %block SpeciesLabels 1 Be diff --git a/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input index a30137eae..4ea9c46cc 100644 --- a/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.SolverStep 0.2 %block SpeciesLabels 1 Co diff --git a/pseudo-and-pao/GTH_LDA/Cu_q19/charge.dat b/pseudo-and-pao/GTH_LDA/Cu_q19/charge.dat new file mode 100644 index 000000000..8e52c8f80 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Cu_q19/charge.dat @@ -0,0 +1,1238 @@ + 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a/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input index 8604a74d2..c0667e26a 100644 --- a/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input @@ -1,5 +1,7 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.SolverStep 0.05 +General.SCFMixing 0.2 %block SpeciesLabels 1 Hg @@ -8,4 +10,5 @@ General.PSFormat hgh %block Hg Atom.PseudopotentialFile Hg.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.008 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input index d420acd75..b038b2d0f 100644 --- a/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input @@ -1,5 +1,7 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.SolverStep 0.2 +General.SCFMixing 0.2 %block SpeciesLabels 1 Ni diff --git a/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input index 782fbdd87..6f711aa86 100644 --- a/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input @@ -1,5 +1,7 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.SCFMixing 0.25 +General.SolverStep 0.02 %block SpeciesLabels 1 Y @@ -8,5 +10,5 @@ General.PSFormat hgh %block Y Atom.PseudopotentialFile Y.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.010 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Zn_q20/charge.dat b/pseudo-and-pao/GTH_LDA/Zn_q20/charge.dat new file mode 100644 index 000000000..129069706 --- /dev/null +++ b/pseudo-and-pao/GTH_LDA/Zn_q20/charge.dat @@ -0,0 +1,1241 @@ + 1.6666666666666667E-005 0.21515118113402909 + 1.6866666666666669E-005 0.21515118527848406 + 1.7069066666666666E-005 0.21515118952235743 + 1.7273895466666667E-005 0.21515119386805695 + 1.7481182212266665E-005 0.21515119831804899 + 1.7690956398813869E-005 0.21515120287485898 + 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7.6804251903795450E-024 + 37.873687527382266 4.0844772705692896E-024 + 38.328171777710800 2.1560474824414037E-024 + 38.788109839043358 1.1294212562898020E-024 + 39.253567157111895 5.8692346392282733E-025 + 39.724609962997192 3.0240105025579856E-025 + 40.201305282553179 1.5431391615895911E-025 + 40.683720945943833 7.7836002889785852E-026 + 41.171925597295186 3.8655175529891887E-026 + 41.665988704462670 1.8751484984410026E-026 + 42.165980568916247 8.7374779853831866E-027 + 42.671972335743263 3.7660668140063967E-027 + 43.184036003772128 1.3639326455798148E-027 + 43.702244435817420 2.9843444181345333E-028 + 44.226671369047246 0.0000000000000000 From 0a68c28bd04275381ad2b4f52c0dfa49c551928e Mon Sep 17 00:00:00 2001 From: David Bowler Date: Mon, 10 Jun 2024 15:40:43 +0100 Subject: [PATCH 188/249] Remove accidental commit of ion files --- pseudo-and-pao/GTH_LDA/Ba_q10/BaCQ.ion | 7585 ------------------------ pseudo-and-pao/GTH_LDA/Si_q4/SiCQ.ion | 5531 ----------------- 2 files changed, 13116 deletions(-) delete mode 100644 pseudo-and-pao/GTH_LDA/Ba_q10/BaCQ.ion delete mode 100644 pseudo-and-pao/GTH_LDA/Si_q4/SiCQ.ion diff --git a/pseudo-and-pao/GTH_LDA/Ba_q10/BaCQ.ion b/pseudo-and-pao/GTH_LDA/Ba_q10/BaCQ.ion deleted file mode 100644 index 9938e564f..000000000 --- a/pseudo-and-pao/GTH_LDA/Ba_q10/BaCQ.ion +++ /dev/null @@ -1,7585 +0,0 @@ - - - Git Branch: f-implement-gthhgh-pseudopotentials; tag, hash: v1.1-110-g8b2e3b4a - Date generated : 2024/05/31 at 17:15 - - - Hamann input file name: Ba.hgh (appended at end of file) - Core radii (bohr) : l=0 3.271 l=1 2.516 l=2 0.000 l=3 0.000 - 3 valence shells : 5s 5p 6s - XC functional code : 000001 - XC description : LDA PZ81 - - -Ba basis set with LDA PZ81 functional -n = 5, l = 0, 2 zetas - Radii: 7.27 4.79 -n = 5, l = 1, 2 zetas - Radii: 7.27 4.79 -n = 6, l = 0, 2 zetas - Radii: 7.27 4.79 -n = 6, l = 1, 1 zetas, polarisation shell - Radii: 7.27 - - - Ba ca nrl nc - - -Ba # Element symbol -Ba # Label - 56.00 # Atomic number - 10.0000000000 # Valence charge - 137.3300000000 # Mass - 0.0000000000 # Self energy - 1 7 # Lmax for basis, no of orbitals - 3 6 # Lmax for projectors, no of proj -# PAOs:_______________ - 0 5 1 0 2.000000 #orbital l, n, z, is_polarized, population - 728 0.0100048903499340 7.2735552844020264 - 0.00000000000 0.00017493873 - 0.01000489035 0.00024784193 - 0.02000978070 0.00046659890 - 0.03001467105 0.00083135143 - 0.04001956140 0.00134233469 - 0.05002445175 0.00199987577 - 0.06002934210 0.00280439181 - 0.07003423245 0.00375638759 - 0.08003912280 0.00485645274 - 0.09004401315 0.00610525846 - 0.10004890350 0.00750355378 - 0.11005379385 0.00905216133 - 0.12005868420 0.01075197263 - 0.13006357455 0.01260394296 - 0.14006846490 0.01460908564 - 0.15007335525 0.01676846593 - 0.16007824560 0.01908319439 - 0.17008313595 0.02155441982 - 0.18008802630 0.02418332163 - 0.19009291665 0.02697110187 - 0.20009780700 0.02991897666 - 0.21010269735 0.03302816730 - 0.22010758770 0.03629989083 - 0.23011247805 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-0.55037854999 - 7.27773573653 -0.54962149559 - 7.28774637716 -0.54886652101 - 7.29775701779 -0.54811361768 - 7.30776765842 -0.54736277711 - 7.31777829904 -0.54661399082 - 7.32778893967 -0.54586725040 - 7.33779958030 -0.54512254746 - 7.34781022093 -0.54437987369 - 7.35782086156 -0.54363922080 - 7.36783150218 -0.54290058056 - 7.37784214281 -0.54216394476 - 7.38785278344 -0.54142930527 - 7.39786342407 -0.54069665398 - 7.40787406470 -0.53996598283 - 7.41788470532 -0.53923728379 - 7.42789534595 -0.53851054891 - 7.43790598658 -0.53778577024 - 7.44791662721 -0.53706293991 - 7.45792726784 -0.53634205006 - 7.46793790846 -0.53562309288 - 7.47794854909 -0.53490606063 - 7.48795918972 -0.53419094558 - 7.49796983035 -0.53347774004 - 7.50798047098 -0.53276643639 - 7.51799111160 -0.53205702702 - 7.52800175223 -0.53134950438 - 7.53801239286 -0.53064386095 - 7.54802303349 -0.52994008925 - 7.55803367412 -0.52923818184 - - From 3a3b86935c0c91feb636571b1f7ec8c05a347c9c Mon Sep 17 00:00:00 2001 From: ayakon Date: Wed, 12 Jun 2024 18:07:21 +0900 Subject: [PATCH 189/249] Adding end_ops for SXrange and Xrange in subroutine:fmmi --- src/mult_module.f90 | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/mult_module.f90 b/src/mult_module.f90 index 34dd80aef..e2255baf7 100644 --- a/src/mult_module.f90 +++ b/src/mult_module.f90 @@ -1135,6 +1135,8 @@ end subroutine immi !! Deallocating NA projector matrices !! 2018/07/11 12:12 dave !! Adding dissociate_matrices and deallocation of mat for empty bundle fix + !! 2024/06/12 18:00 nakata + !! Adding end_ops for SXrange and Xrange !! SOURCE !! subroutine fmmi(prim) @@ -1381,6 +1383,8 @@ subroutine fmmi(prim) call end_ops(prim,TSrange,TSmatind) call end_ops(prim,THrange,THmatind) call end_ops(prim,TLrange,TLmatind) + call end_ops(prim,SXrange,SXmatind) + call end_ops(prim,Xrange,Xmatind) if (atomf.ne.sf) then call end_ops(prim,aSa_range,aSa_matind) call end_ops(prim,aHa_range,aHa_matind) From 5ade45564f7ec7bd7d8fed6dac02fb35ea560718 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 12 Jun 2024 11:32:06 +0100 Subject: [PATCH 190/249] Adding files for PBE GTH potentials --- pseudo-and-pao/GTH_PBE/Ag_q11/Ag.hgh | 15 + .../GTH_PBE/Ag_q11/Conquest_ion_input | 16 + pseudo-and-pao/GTH_PBE/Ag_q19/Ag.hgh | 16 + .../GTH_PBE/Ag_q19/Conquest_ion_input | 15 + pseudo-and-pao/GTH_PBE/Al_q3/Al.hgh | 10 + .../GTH_PBE/Al_q3/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Ar_q8/Ar.hgh | 10 + .../GTH_PBE/Ar_q8/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/As_q5/As.hgh | 14 + .../GTH_PBE/As_q5/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Au_q11/Au.hgh | 14 + .../GTH_PBE/Au_q11/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Au_q19/Au.hgh | 18 + .../GTH_PBE/Au_q19/Conquest_ion_input | 12 + pseudo-and-pao/GTH_PBE/B_q3/B.hgh | 9 + .../GTH_PBE/B_q3/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh | 16 + .../GTH_PBE/Ba_q10/Conquest_ion_input | 34 + pseudo-and-pao/GTH_PBE/Be_q4/Be.hgh | 9 + .../GTH_PBE/Be_q4/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Bi_q15/Bi.hgh | 15 + .../GTH_PBE/Bi_q15/Conquest_ion_input | 11 + pseudo-and-pao/GTH_PBE/Bi_q5/Bi.hgh | 14 + .../GTH_PBE/Bi_q5/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Br_q7/Br.hgh | 14 + .../GTH_PBE/Br_q7/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/C_q4/C.hgh | 9 + .../GTH_PBE/C_q4/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh | 14 + .../GTH_PBE/Ca_q10/Conquest_ion_input | 16 + pseudo-and-pao/GTH_PBE/Cd_q12/Cd.hgh | 15 + .../GTH_PBE/Cd_q12/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Cl_q7/Cl.hgh | 10 + .../GTH_PBE/Cl_q7/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Co_q17/Co.hgh | 15 + .../GTH_PBE/Co_q17/Conquest_ion_input | 15 + .../GTH_PBE/Cr_q14/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Cr_q14/Cr.hgh | 15 + .../GTH_PBE/Cs_q9/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh | 16 + .../GTH_PBE/Cu_q11/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Cu_q11/Cu.hgh | 14 + .../GTH_PBE/Cu_q19/Conquest_ion_input | 15 + pseudo-and-pao/GTH_PBE/Cu_q19/Cu.hgh | 15 + pseudo-and-pao/GTH_PBE/Cu_q19/charge.dat | 1238 ++++++++++++++++ .../GTH_PBE/F_q7/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/F_q7/F.hgh | 9 + .../GTH_PBE/Fe_q16/Conquest_ion_input | 17 + pseudo-and-pao/GTH_PBE/Fe_q16/Fe.hgh | 15 + .../GTH_PBE/Ga_q13/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Ga_q13/Ga.hgh | 15 + .../GTH_PBE/Ga_q3/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Ga_q3/Ga.hgh | 14 + .../GTH_PBE/Ge_q4/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Ge_q4/Ge.hgh | 14 + .../GTH_PBE/H_q1/Conquest_ion_input | 16 + pseudo-and-pao/GTH_PBE/H_q1/H.hgh | 4 + .../GTH_PBE/He_q2/Conquest_ion_input | 15 + pseudo-and-pao/GTH_PBE/He_q2/He.hgh | 8 + .../GTH_PBE/Hf_q12/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Hf_q12/Hf.hgh | 17 + .../GTH_PBE/Hg_q12/Conquest_ion_input | 16 + pseudo-and-pao/GTH_PBE/Hg_q12/Hg.hgh | 14 + .../GTH_PBE/I_q7/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/I_q7/I.hgh | 14 + .../GTH_PBE/In_q13/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/In_q13/In.hgh | 16 + .../GTH_PBE/In_q3/Conquest_ion_input | 16 + pseudo-and-pao/GTH_PBE/In_q3/In.hgh | 14 + .../GTH_PBE/Ir_q17/Conquest_ion_input | 15 + pseudo-and-pao/GTH_PBE/Ir_q17/Ir.hgh | 17 + .../GTH_PBE/Ir_q9/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Ir_q9/Ir.hgh | 14 + .../GTH_PBE/K_q9/Conquest_ion_input | 16 + pseudo-and-pao/GTH_PBE/K_q9/K.hgh | 12 + .../GTH_PBE/Kr_q8/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Kr_q8/Kr.hgh | 14 + .../GTH_PBE/La_q11/Conquest_ion_input | 15 + pseudo-and-pao/GTH_PBE/La_q11/La.hgh | 17 + .../GTH_PBE/Li_q3/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh | 9 + .../GTH_PBE/Mg_q10/Conquest_ion_input | 16 + pseudo-and-pao/GTH_PBE/Mg_q10/Mg.hgh | 10 + .../GTH_PBE/Mg_q2/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Mg_q2/Mg.hgh | 9 + .../GTH_PBE/Mn_q15/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Mn_q15/Mn.hgh | 15 + .../GTH_PBE/Mo_q14/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Mo_q14/Mo.hgh | 16 + .../GTH_PBE/N_q5/Conquest_ion_input | 11 + pseudo-and-pao/GTH_PBE/N_q5/N.hgh | 9 + .../GTH_PBE/Na_q1/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Na_q1/Na.hgh | 9 + .../GTH_PBE/Na_q9/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Na_q9/Na.hgh | 10 + .../GTH_PBE/Nb_q13/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Nb_q13/Nb.hgh | 16 + .../GTH_PBE/Ne_q8/Conquest_ion_input | 12 + pseudo-and-pao/GTH_PBE/Ne_q8/Ne.hgh | 10 + .../GTH_PBE/Ni_q18/Conquest_ion_input | 16 + pseudo-and-pao/GTH_PBE/Ni_q18/Ni.hgh | 15 + .../GTH_PBE/O_q6/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/O_q6/O.hgh | 9 + .../GTH_PBE/Os_q16/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Os_q16/Os.hgh | 17 + .../GTH_PBE/Os_q8/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Os_q8/Os.hgh | 14 + .../GTH_PBE/P_q5/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/P_q5/P.hgh | 10 + .../GTH_PBE/Pb_q14/Conquest_ion_input | 12 + pseudo-and-pao/GTH_PBE/Pb_q14/Pb.hgh | 15 + .../GTH_PBE/Pb_q4/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Pb_q4/Pb.hgh | 14 + .../GTH_PBE/Pd_q10/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Pd_q10/Pd.hgh | 14 + .../GTH_PBE/Pd_q18/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Pd_q18/Pd.hgh | 16 + .../GTH_PBE/Po_q6/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Po_q6/Po.hgh | 14 + .../GTH_PBE/Pt_q10/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Pt_q10/Pt.hgh | 14 + .../GTH_PBE/Pt_q18/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Pt_q18/Pt.hgh | 18 + .../GTH_PBE/Rb_q9/Conquest_ion_input | 34 + pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh | 14 + .../GTH_PBE/Re_q15/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Re_q15/Re.hgh | 17 + .../GTH_PBE/Re_q7/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Re_q7/Re.hgh | 14 + .../GTH_PBE/Rh_q17/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Rh_q17/Rh.hgh | 16 + .../GTH_PBE/Rh_q9/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Rh_q9/Rh.hgh | 14 + .../GTH_PBE/Ru_q16/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Ru_q16/Ru.hgh | 16 + .../GTH_PBE/Ru_q8/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Ru_q8/Ru.hgh | 14 + .../GTH_PBE/S_q6/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/S_q6/S.hgh | 10 + .../GTH_PBE/Sb_q5/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Sb_q5/Sb.hgh | 14 + .../GTH_PBE/Sc_q11/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Sc_q11/Sc.hgh | 15 + .../GTH_PBE/Se_q6/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Se_q6/Se.hgh | 14 + .../GTH_PBE/Si_q4/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Si_q4/Si.hgh | 10 + .../GTH_PBE/Sn_q4/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Sn_q4/Sn.hgh | 14 + .../GTH_PBE/Sr_q10/Conquest_ion_input | 34 + pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh | 14 + .../GTH_PBE/Ta_q13/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Ta_q13/Ta.hgh | 17 + .../GTH_PBE/Ta_q5/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Ta_q5/Ta.hgh | 14 + .../GTH_PBE/Tc_q15/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Tc_q15/Tc.hgh | 16 + .../GTH_PBE/Te_q6/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Te_q6/Te.hgh | 14 + .../GTH_PBE/Ti_q12/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Ti_q12/Ti.hgh | 15 + .../GTH_PBE/Tl_q13/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Tl_q13/Tl.hgh | 15 + .../GTH_PBE/Tl_q3/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Tl_q3/Tl.hgh | 14 + .../GTH_PBE/V_q13/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/V_q13/V.hgh | 15 + .../GTH_PBE/W_q14/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/W_q14/W.hgh | 17 + .../GTH_PBE/W_q6/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/W_q6/W.hgh | 14 + .../GTH_PBE/Xe_q8/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Xe_q8/Xe.hgh | 14 + .../GTH_PBE/Y_q11/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Y_q11/Y.hgh | 16 + .../GTH_PBE/Zn_q12/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Zn_q12/Zn.hgh | 14 + .../GTH_PBE/Zn_q20/Conquest_ion_input | 14 + pseudo-and-pao/GTH_PBE/Zn_q20/Zn.hgh | 15 + pseudo-and-pao/GTH_PBE/Zn_q20/charge.dat | 1241 +++++++++++++++++ .../GTH_PBE/Zr_q12/Conquest_ion_input | 13 + pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh | 16 + 182 files changed, 4995 insertions(+) create mode 100644 pseudo-and-pao/GTH_PBE/Ag_q11/Ag.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ag_q19/Ag.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Al_q3/Al.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ar_q8/Ar.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/As_q5/As.hgh create mode 100644 pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Au_q11/Au.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Au_q19/Au.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Au_q19/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/B_q3/B.hgh create mode 100644 pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Be_q4/Be.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Bi_q15/Bi.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Bi_q5/Bi.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Br_q7/Br.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/C_q4/C.hgh create mode 100644 pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Cd_q12/Cd.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Cl_q7/Cl.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Co_q17/Co.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Cr_q14/Cr.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Cu_q11/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Cu_q11/Cu.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Cu_q19/Cu.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Cu_q19/charge.dat create mode 100644 pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/F_q7/F.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Fe_q16/Fe.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ga_q13/Ga.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ga_q3/Ga.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ge_q4/Ge.hgh create mode 100644 pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/H_q1/H.hgh create mode 100644 pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/He_q2/He.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Hf_q12/Hf.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Hg_q12/Hg.hgh create mode 100644 pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/I_q7/I.hgh create mode 100644 pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/In_q13/In.hgh create mode 100644 pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/In_q3/In.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ir_q17/Ir.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ir_q9/Ir.hgh create mode 100644 pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/K_q9/K.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Kr_q8/Kr.hgh create mode 100644 pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/La_q11/La.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Mg_q10/Mg.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Mg_q2/Mg.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Mn_q15/Mn.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Mo_q14/Mo.hgh create mode 100644 pseudo-and-pao/GTH_PBE/N_q5/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/N_q5/N.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Na_q1/Na.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Na_q9/Na.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Nb_q13/Nb.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ne_q8/Ne.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ni_q18/Ni.hgh create mode 100644 pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/O_q6/O.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Os_q16/Os.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Os_q8/Os.hgh create mode 100644 pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/P_q5/P.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Pb_q14/Pb.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Pb_q4/Pb.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Pd_q10/Pd.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Pd_q18/Pd.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Po_q6/Po.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Pt_q10/Pt.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Pt_q18/Pt.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Re_q15/Re.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Re_q7/Re.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Rh_q17/Rh.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Rh_q9/Rh.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ru_q16/Ru.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ru_q8/Ru.hgh create mode 100644 pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/S_q6/S.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Sb_q5/Sb.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Sc_q11/Sc.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Se_q6/Se.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Si_q4/Si.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Sn_q4/Sn.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ta_q13/Ta.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ta_q5/Ta.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Tc_q15/Tc.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Te_q6/Te.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Ti_q12/Ti.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Tl_q13/Tl.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Tl_q3/Tl.hgh create mode 100644 pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/V_q13/V.hgh create mode 100644 pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/W_q14/W.hgh create mode 100644 pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/W_q6/W.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Xe_q8/Xe.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Y_q11/Y.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Zn_q12/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Zn_q12/Zn.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Zn_q20/Zn.hgh create mode 100644 pseudo-and-pao/GTH_PBE/Zn_q20/charge.dat create mode 100644 pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh diff --git a/pseudo-and-pao/GTH_PBE/Ag_q11/Ag.hgh b/pseudo-and-pao/GTH_PBE/Ag_q11/Ag.hgh new file mode 100644 index 000000000..9cc65a504 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ag_q11/Ag.hgh @@ -0,0 +1,15 @@ +2 4 +Ag 11.00 0.570000 0.033419 0.000000 0.000000 0.000000 +3 + 0.527045 9.582045 -5.274240 0.997047 + 8.430713 -2.574365 + 2.043339 +2 + 0.629112 3.874019 -1.742116 + 2.061299 +2 + 0.405382 -2.724953 -0.433549 + 0.491598 +2 +4 2 10.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input new file mode 100644 index 000000000..1845c3734 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Ag +%endblock + +%block Ag +Atom.PseudopotentialFile Ag.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/Ag_q19/Ag.hgh b/pseudo-and-pao/GTH_PBE/Ag_q19/Ag.hgh new file mode 100644 index 000000000..8f1220fec --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ag_q19/Ag.hgh @@ -0,0 +1,16 @@ +2 4 +Ag 19.00 0.400000 24.533176 -4.213952 0.000000 0.000000 +2 + 0.317600 0.625513 4.284910 + -5.531795 +2 + 0.419622 -0.190502 -0.614418 + 0.726990 +2 + 0.456401 1.751259 -3.093688 + 3.507912 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 10.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input new file mode 100644 index 000000000..bfe9af49c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverMaxIters 300 + +%block SpeciesLabels +1 Ag +%endblock + +%block Ag +Atom.PseudopotentialFile Ag.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/Al_q3/Al.hgh b/pseudo-and-pao/GTH_PBE/Al_q3/Al.hgh new file mode 100644 index 000000000..10f0e59a7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Al_q3/Al.hgh @@ -0,0 +1,10 @@ +1 4 +Al 3.00 0.450000 -7.554761 0.000000 0.000000 0.000000 +2 + 0.487435 6.959938 -1.888836 + 2.438477 +1 + 0.562189 1.865299 +2 +3 0 2.0 0 +3 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input new file mode 100644 index 000000000..706e1e4f3 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Al +%endblock + +%block Al +Atom.PseudopotentialFile Al.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/Ar_q8/Ar.hgh b/pseudo-and-pao/GTH_PBE/Ar_q8/Ar.hgh new file mode 100644 index 000000000..20e016996 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ar_q8/Ar.hgh @@ -0,0 +1,10 @@ +1 4 +Ar 8.00 0.400000 -7.100000 0.000000 0.000000 0.000000 +2 + 0.318815 17.252038 -5.585488 + 7.210834 +1 + 0.353370 4.974216 +2 +3 0 2.0 0 +3 1 6.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input new file mode 100644 index 000000000..64c18fae7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Ar +%endblock + +%block Ar +Atom.PseudopotentialFile Ar.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/As_q5/As.hgh b/pseudo-and-pao/GTH_PBE/As_q5/As.hgh new file mode 100644 index 000000000..ef83fad0e --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/As_q5/As.hgh @@ -0,0 +1,14 @@ +2 4 +As 5.00 0.520000 0.000000 0.000000 0.000000 0.000000 +3 + 0.455550 5.520673 0.035122 -1.061082 + -1.771193 2.739703 + -2.174572 +2 + 0.554606 1.021792 0.629208 + -0.744489 +1 + 0.703689 0.314795 +2 +4 0 2.0 0 +4 1 3.0 0 diff --git a/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input new file mode 100644 index 000000000..a08a6e36c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 As +%endblock + +%block As +Atom.PseudopotentialFile As.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.04 +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/Au_q11/Au.hgh b/pseudo-and-pao/GTH_PBE/Au_q11/Au.hgh new file mode 100644 index 000000000..40736e9d0 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Au_q11/Au.hgh @@ -0,0 +1,14 @@ +2 4 +Au 11.00 0.590000 10.517179 0.000000 0.000000 0.000000 +2 + 0.543847 5.786811 -2.250680 + 2.905615 +2 + 0.609173 4.284049 -4.071285 + 4.817210 +2 + 0.437309 -7.403281 3.010193 + -3.413238 +2 +5 2 10.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input new file mode 100644 index 000000000..c2b69e562 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Au +%endblock + +%block Au +Atom.PseudopotentialFile Au.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.010 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Au_q19/Au.hgh b/pseudo-and-pao/GTH_PBE/Au_q19/Au.hgh new file mode 100644 index 000000000..648c34ab1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Au_q19/Au.hgh @@ -0,0 +1,18 @@ +2 4 +Au 19.00 0.490000 8.369459 0.000000 0.000000 0.000000 +3 + 0.290084 -5.988690 26.105021 -15.176219 + -58.385560 39.184830 + -31.101995 +3 + 0.361506 -5.876953 4.731446 2.927105 + -0.725139 -6.926795 + 4.922910 +2 + 0.340373 -8.804584 9.491915 + -10.762820 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 10.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Au_q19/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Au_q19/Conquest_ion_input new file mode 100644 index 000000000..a37d81fea --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Au_q19/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Au +%endblock + +%block Au +Atom.PseudopotentialFile Au.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/B_q3/B.hgh b/pseudo-and-pao/GTH_PBE/B_q3/B.hgh new file mode 100644 index 000000000..bca0bbf29 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/B_q3/B.hgh @@ -0,0 +1,9 @@ +1 4 +B 3.00 0.418991 -5.859462 0.903756 0.000000 0.000000 +1 + 0.371320 6.297280 +0 + 0.364563 +2 +2 0 2.0 0 +2 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input new file mode 100644 index 000000000..9a4ebd20b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 B +%endblock + +%block B +Atom.PseudopotentialFile B.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh b/pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh new file mode 100644 index 000000000..c5d0615a5 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh @@ -0,0 +1,16 @@ +3 4 +Ba 10.00 0.540000 24.526781 -2.468670 0.000000 0.000000 +2 + 0.492068 0.095151 1.169318 + -1.509584 +2 + 0.391489 0.800183 -1.616839 + 1.913070 +1 + 0.672173 0.388531 +1 + 0.300498 -19.653795 +3 +5 0 2.0 0 +5 1 6.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input new file mode 100644 index 000000000..d396ba35a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input @@ -0,0 +1,34 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Ba +%endblock + +%block Ba +Atom.PseudopotentialFile Ba.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock BaBlock +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block BaBlock +# n, l, number of zetas +5 0 1 +5 1 1 +6 0 2 +6 1 1 +5 2 1 +# Radii for PAOs (bohr) +4.6 +5.6 +11.6 6.2 +11.6 +11.6 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Be_q4/Be.hgh b/pseudo-and-pao/GTH_PBE/Be_q4/Be.hgh new file mode 100644 index 000000000..ef94ee069 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Be_q4/Be.hgh @@ -0,0 +1,9 @@ +1 4 +Be 4.00 0.325000 -24.067467 17.279022 -3.339106 0.165549 +0 +0.0 0.0 +0 +0.0 0.0 +2 +1 0 2.0 1 +2 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input new file mode 100644 index 000000000..ff8cc20dc --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 1 +#IO.PlotOutput T + +%block SpeciesLabels +1 Be +%endblock + +%block Be +Atom.PseudopotentialFile Be.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Bi_q15/Bi.hgh b/pseudo-and-pao/GTH_PBE/Bi_q15/Bi.hgh new file mode 100644 index 000000000..eaecf3a86 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Bi_q15/Bi.hgh @@ -0,0 +1,15 @@ +2 4 +Bi 15.00 0.510000 13.396222 0.000000 0.000000 0.000000 +2 + 0.481204 9.545481 -3.945114 + 5.093121 +2 + 0.548946 5.633594 -3.177138 + 3.759240 +2 + 0.397303 -6.037537 0.925236 + -1.049118 +3 +5 2 10.0 1 +6 0 2.0 0 +6 1 3.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input new file mode 100644 index 000000000..ee1486717 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input @@ -0,0 +1,11 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Bi +%endblock + +%block Bi +Atom.PseudopotentialFile Bi.hgh +Atom.ZetaForm com +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Bi_q5/Bi.hgh b/pseudo-and-pao/GTH_PBE/Bi_q5/Bi.hgh new file mode 100644 index 000000000..74bf99648 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Bi_q5/Bi.hgh @@ -0,0 +1,14 @@ +2 4 +Bi 5.00 0.605000 7.945757 0.000000 0.000000 0.000000 +3 + 0.582232 0.643735 2.247616 -1.440601 + -5.244797 3.719615 + -2.952353 +2 + 0.766394 0.212533 0.379834 + -0.449426 +1 + 0.965655 0.347298 +2 +6 0 2.0 0 +6 1 3.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input new file mode 100644 index 000000000..1e6f45177 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Bi +%endblock + +%block Bi +Atom.PseudopotentialFile Bi.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.004 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Br_q7/Br.hgh b/pseudo-and-pao/GTH_PBE/Br_q7/Br.hgh new file mode 100644 index 000000000..d0dac2c9c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Br_q7/Br.hgh @@ -0,0 +1,14 @@ +2 4 +Br 7.00 0.500000 0.000000 0.000000 0.000000 0.000000 +3 + 0.438039 6.078556 0.330498 -1.238382 + -2.440900 3.197489 + -2.537928 +2 + 0.453136 2.459304 0.522753 + -0.618530 +1 + 0.567714 0.559266 +2 +4 0 2.0 0 +4 1 5.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input new file mode 100644 index 000000000..a3043d096 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Br +%endblock + +%block Br +Atom.PseudopotentialFile Br.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/C_q4/C.hgh b/pseudo-and-pao/GTH_PBE/C_q4/C.hgh new file mode 100644 index 000000000..747ff5740 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/C_q4/C.hgh @@ -0,0 +1,9 @@ +1 4 +C 4.00 0.338471 -8.803674 1.339211 0.000000 0.000000 +1 + 0.302576 9.622487 +0 + 0.291507 +2 +2 0 2.0 0 +2 1 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input new file mode 100644 index 000000000..eba9529a2 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 C +%endblock + +%block C +Atom.PseudopotentialFile C.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh b/pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh new file mode 100644 index 000000000..4e39a35dc --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh @@ -0,0 +1,14 @@ +2 4 +Ca 10.00 0.390000 -4.167072 -1.583798 0.000000 0.000000 +2 + 0.289356 20.531876 -7.129786 + 9.204514 +2 + 0.327882 5.805605 -0.428753 + 0.507308 +1 + 0.679617 0.058068 +3 +3 0 2.0 0 +3 1 6.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input new file mode 100644 index 000000000..59a98d32b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T +IO.Iprint 3 + +%block SpeciesLabels +1 Ca +%endblock + +%block Ca +Atom.PseudopotentialFile Ca.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/Cd_q12/Cd.hgh b/pseudo-and-pao/GTH_PBE/Cd_q12/Cd.hgh new file mode 100644 index 000000000..695a16ca8 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cd_q12/Cd.hgh @@ -0,0 +1,15 @@ +2 4 +Cd 12.00 0.550000 3.633959 0.000000 0.000000 0.000000 +3 + 0.491279 10.111382 -6.506954 1.804577 + 11.335586 -4.659397 + 3.698282 +2 + 0.599710 4.001487 -1.883936 + 2.229103 +2 + 0.377873 -6.137032 1.535711 + -1.741332 +2 +4 2 10.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input new file mode 100644 index 000000000..81de0a845 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Cd +%endblock + +%block Cd +Atom.PseudopotentialFile Cd.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cl_q7/Cl.hgh b/pseudo-and-pao/GTH_PBE/Cl_q7/Cl.hgh new file mode 100644 index 000000000..1abc4c84c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cl_q7/Cl.hgh @@ -0,0 +1,10 @@ +1 4 +Cl 7.00 0.410000 -6.392082 0.000000 0.000000 0.000000 +2 + 0.339539 15.218990 -4.934523 + 6.370442 +1 + 0.378474 4.338775 +2 +3 0 2.0 0 +3 1 5.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input new file mode 100644 index 000000000..f9e1c2bb4 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cl +%endblock + +%block Cl +Atom.PseudopotentialFile Cl.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/Co_q17/Co.hgh b/pseudo-and-pao/GTH_PBE/Co_q17/Co.hgh new file mode 100644 index 000000000..7e5e0f443 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Co_q17/Co.hgh @@ -0,0 +1,15 @@ +2 4 +Co 17.00 0.355000 4.828197 0.368143 0.000000 0.000000 +2 + 0.276801 -0.584496 9.286293 + -11.988552 +2 + 0.268158 -6.851953 5.680133 + -6.720824 +1 + 0.222584 -12.333150 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 7.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input new file mode 100644 index 000000000..d416d01bf --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.2 +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Co +%endblock + +%block Co +Atom.PseudopotentialFile Co.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input new file mode 100644 index 000000000..0188058fb --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Cr +%endblock + +%block Cr +Atom.PseudopotentialFile Cr.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cr_q14/Cr.hgh b/pseudo-and-pao/GTH_PBE/Cr_q14/Cr.hgh new file mode 100644 index 000000000..f98870c12 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cr_q14/Cr.hgh @@ -0,0 +1,15 @@ +2 4 +Cr 14.00 0.370000 5.699658 -0.695486 0.000000 0.000000 +2 + 0.313934 2.869955 4.974456 + -6.421996 +2 + 0.240866 -4.476209 7.331414 + -8.674646 +1 + 0.220286 -11.197116 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 5.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input new file mode 100644 index 000000000..6f9f61970 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Cs +%endblock + +%block Cs +Atom.PseudopotentialFile Cs.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh b/pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh new file mode 100644 index 000000000..d090809e4 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh @@ -0,0 +1,16 @@ +3 4 +Cs 9.00 0.540000 33.313317 -2.921217 0.000000 0.000000 +2 + 0.461896 -3.322927 2.455653 + -3.170235 +2 + 0.366359 -4.950764 0.840390 + -0.994363 +1 + 0.761502 0.198407 +1 + 0.597015 -1.550567 +3 +5 0 2.0 0 +5 1 6.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Cu_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cu_q11/Conquest_ion_input new file mode 100644 index 000000000..b36cd7d19 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cu_q11/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Cu +%endblock + +%block Cu +Atom.PseudopotentialFile Cu.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cu_q11/Cu.hgh b/pseudo-and-pao/GTH_PBE/Cu_q11/Cu.hgh new file mode 100644 index 000000000..d057fed0f --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cu_q11/Cu.hgh @@ -0,0 +1,14 @@ +2 4 +Cu 11.00 0.530000 0.000000 0.000000 0.000000 0.000000 +3 + 0.431355 9.693805 -6.470165 1.935952 + 11.501774 -4.998607 + 3.967521 +2 + 0.561392 2.545473 -0.784636 + 0.928394 +1 + 0.264555 -12.828614 +2 +3 2 10.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input new file mode 100644 index 000000000..b13215d88 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input @@ -0,0 +1,15 @@ 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a/pseudo-and-pao/GTH_PBE/F_q7/F.hgh b/pseudo-and-pao/GTH_PBE/F_q7/F.hgh new file mode 100644 index 000000000..65e8ebce1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/F_q7/F.hgh @@ -0,0 +1,9 @@ +1 4 +F 7.00 0.214930 -21.573028 3.199776 0.000000 0.000000 +1 + 0.194684 23.743540 +0 + 0.186156 +2 +2 0 2.0 0 +2 1 5.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input new file mode 100644 index 000000000..4f0869fe7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input @@ -0,0 +1,17 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.2 +General.SCFMixing 0.2 +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Fe +%endblock + +%block Fe +Atom.PseudopotentialFile Fe.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.04 +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Fe_q16/Fe.hgh b/pseudo-and-pao/GTH_PBE/Fe_q16/Fe.hgh new file mode 100644 index 000000000..91e346dcd --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Fe_q16/Fe.hgh @@ -0,0 +1,15 @@ +2 4 +Fe 16.00 0.360000 6.756789 -0.228833 0.000000 0.000000 +2 + 0.278263 0.629506 7.913132 + -10.215810 +2 + 0.251383 -7.932133 7.697079 + -9.107307 +1 + 0.222856 -12.385799 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 6.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input new file mode 100644 index 000000000..f1090ec5a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Ga +%endblock + +%block Ga +Atom.PseudopotentialFile Ga.hgh +Atom.ZetaForm com +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ga_q13/Ga.hgh b/pseudo-and-pao/GTH_PBE/Ga_q13/Ga.hgh new file mode 100644 index 000000000..d94181b77 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ga_q13/Ga.hgh @@ -0,0 +1,15 @@ +2 4 +Ga 13.00 0.490000 0.000000 0.000000 0.000000 0.000000 +3 + 0.416777 10.475690 -4.921768 0.870706 + 7.770178 -2.248152 + 1.784415 +2 + 0.569627 1.777985 0.195860 + -0.231744 +1 + 0.238126 -16.248680 +3 +3 2 10.0 1 +4 0 2.0 0 +4 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input new file mode 100644 index 000000000..49beb2379 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T +IO.Iprint 5 + +%block SpeciesLabels +1 Ga +%endblock + +%block Ga +Atom.PseudopotentialFile Ga.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.02 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ga_q3/Ga.hgh b/pseudo-and-pao/GTH_PBE/Ga_q3/Ga.hgh new file mode 100644 index 000000000..01313e28b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ga_q3/Ga.hgh @@ -0,0 +1,14 @@ +2 4 +Ga 3.00 0.560000 0.000000 0.000000 0.000000 0.000000 +3 + 0.565866 2.215751 1.032448 -0.760629 + -2.570048 1.963937 + -1.558827 +2 + 0.646716 0.311224 0.613416 + -0.725804 +1 + 0.999425 0.089520 +2 +4 0 2.0 0 +4 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input new file mode 100644 index 000000000..1b4aac7c9 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Ge +%endblock + +%block Ge +Atom.PseudopotentialFile Ge.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.04 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ge_q4/Ge.hgh b/pseudo-and-pao/GTH_PBE/Ge_q4/Ge.hgh new file mode 100644 index 000000000..3dad23419 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ge_q4/Ge.hgh @@ -0,0 +1,14 @@ +2 4 +Ge 4.00 0.540000 0.000000 0.000000 0.000000 0.000000 +3 + 0.421865 7.510241 -0.588108 -1.447976 + -1.595888 3.738657 + -2.967467 +2 + 0.567529 0.913860 0.546875 + -0.647072 +1 + 0.813914 0.197177 +2 +4 0 2.0 0 +4 1 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input new file mode 100644 index 000000000..9518a5076 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +#IO.PlotOutput T +#IO.Iprint 5 + +%block SpeciesLabels +1 H +%endblock + +%block H +Atom.PseudopotentialFile H.hgh +Atom.ZetaForm com +#Atom.BasisSize minimal +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/H_q1/H.hgh b/pseudo-and-pao/GTH_PBE/H_q1/H.hgh new file mode 100644 index 000000000..741159f44 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/H_q1/H.hgh @@ -0,0 +1,4 @@ +-1 4 +H 1.00 0.200000 -4.178900 0.724463 0.000000 0.000000 +1 +1 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input new file mode 100644 index 000000000..bf57fbd63 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +#IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 He +%endblock + +%block He +Atom.PseudopotentialFile He.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/He_q2/He.hgh b/pseudo-and-pao/GTH_PBE/He_q2/He.hgh new file mode 100644 index 000000000..2fa5adc68 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/He_q2/He.hgh @@ -0,0 +1,8 @@ +1 4 +He 2.00 0.200000 -9.122144 1.702708 0.000000 0.000000 +0 +0.0 0.0 +0 +0.0 0.0 +1 +1 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input new file mode 100644 index 000000000..ef3fc4d4e --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Hf +%endblock + +%block Hf +Atom.PseudopotentialFile Hf.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Hf_q12/Hf.hgh b/pseudo-and-pao/GTH_PBE/Hf_q12/Hf.hgh new file mode 100644 index 000000000..502cd9da7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Hf_q12/Hf.hgh @@ -0,0 +1,17 @@ +2 4 +Hf 12.00 0.560000 15.522366 -2.433567 0.000000 0.000000 +3 + 0.311828 -10.910131 27.372646 -14.961570 + -59.672929 38.630607 + -30.662094 +2 + 0.361967 -9.651700 9.223297 + -10.913153 +2 + 0.415791 -2.748915 0.481333 + -0.545781 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 2.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input new file mode 100644 index 000000000..8d5aa3b6a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.05 +General.SCFMixing 0.2 +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Hg +%endblock + +%block Hg +Atom.PseudopotentialFile Hg.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.006 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Hg_q12/Hg.hgh b/pseudo-and-pao/GTH_PBE/Hg_q12/Hg.hgh new file mode 100644 index 000000000..8532e55c1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Hg_q12/Hg.hgh @@ -0,0 +1,14 @@ +2 4 +Hg 12.00 0.570000 8.467847 0.000000 0.000000 0.000000 +2 + 0.529787 7.371243 -2.969944 + 3.834181 +2 + 0.635166 3.551161 -1.722909 + 2.038574 +2 + 0.407985 -8.613980 5.007561 + -5.678041 +2 +5 2 10.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input new file mode 100644 index 000000000..0fde41897 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 I +%endblock + +%block I +Atom.PseudopotentialFile I.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.03 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/I_q7/I.hgh b/pseudo-and-pao/GTH_PBE/I_q7/I.hgh new file mode 100644 index 000000000..a2f07c222 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/I_q7/I.hgh @@ -0,0 +1,14 @@ +2 4 +I 7.00 0.560000 8.207102 0.000000 0.000000 0.000000 +3 + 0.531928 2.308146 1.003909 -0.959156 + -2.856109 2.476530 + -1.965685 +2 + 0.589182 0.906482 0.425071 + -0.502950 +1 + 0.739721 0.479195 +2 +5 0 2.0 0 +5 1 5.0 0 diff --git a/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input new file mode 100644 index 000000000..ffe20b707 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 3 +IO.PlotOutput T + +%block SpeciesLabels +1 In +%endblock + +%block In +Atom.PseudopotentialFile In.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.03 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/In_q13/In.hgh b/pseudo-and-pao/GTH_PBE/In_q13/In.hgh new file mode 100644 index 000000000..98e6d2da7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/In_q13/In.hgh @@ -0,0 +1,16 @@ +2 4 +In 13.00 0.530000 3.324785 0.000000 0.000000 0.000000 +3 + 0.479495 11.117160 -6.573507 1.506863 + 10.937275 -3.890704 + 3.088151 +2 + 0.569933 4.700614 -2.217064 + 2.623266 +2 + 0.377069 -4.002288 -0.840128 + 0.952616 +3 +4 2 10.0 1 +5 0 2.0 0 +5 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input new file mode 100644 index 000000000..551895d0d --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 In +%endblock + +%block In +Atom.PseudopotentialFile In.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.010 +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/In_q3/In.hgh b/pseudo-and-pao/GTH_PBE/In_q3/In.hgh new file mode 100644 index 000000000..8a101a685 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/In_q3/In.hgh @@ -0,0 +1,14 @@ +2 4 +In 3.00 0.610000 5.086228 0.000000 0.000000 0.000000 +3 + 0.688883 0.562284 0.999004 -0.480938 + -2.071955 1.241777 + -0.985630 +2 + 0.763710 0.108923 0.423278 + -0.500830 +1 + 1.143912 0.116839 +2 +5 0 2.0 0 +5 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input new file mode 100644 index 000000000..a86c21ff9 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Ir +%endblock + +%block Ir +Atom.PseudopotentialFile Ir.hgh +Atom.ZetaForm com +#Atom.dE_small_radius 0.04 +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ir_q17/Ir.hgh b/pseudo-and-pao/GTH_PBE/Ir_q17/Ir.hgh new file mode 100644 index 000000000..05c85e7e8 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ir_q17/Ir.hgh @@ -0,0 +1,17 @@ +2 4 +Ir 17.00 0.510000 13.410806 -2.341948 0.000000 0.000000 +3 + 0.387264 -2.516285 1.055190 4.675056 + 6.241735 -12.070943 + 9.581014 +2 + 0.346083 -6.526151 7.353184 + -8.700405 +2 + 0.378813 -0.855953 -1.175351 + 1.332723 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 7.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input new file mode 100644 index 000000000..1a2668fe7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Ir +%endblock + +%block Ir +Atom.PseudopotentialFile Ir.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ir_q9/Ir.hgh b/pseudo-and-pao/GTH_PBE/Ir_q9/Ir.hgh new file mode 100644 index 000000000..0fe277acd --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ir_q9/Ir.hgh @@ -0,0 +1,14 @@ +2 4 +Ir 9.00 0.641000 14.581814 0.000000 0.000000 0.000000 +2 + 0.510105 3.715250 -1.262637 + 1.630058 +2 + 0.684892 1.919102 -1.896195 + 2.243608 +2 + 0.471735 -8.856031 3.170253 + -3.594729 +2 +5 2 7.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input new file mode 100644 index 000000000..cb7529983 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 K +%endblock + +%block K +Atom.PseudopotentialFile K.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/K_q9/K.hgh b/pseudo-and-pao/GTH_PBE/K_q9/K.hgh new file mode 100644 index 000000000..b2c1e5651 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/K_q9/K.hgh @@ -0,0 +1,12 @@ +1 4 +K 9.00 0.400000 -3.363552 -1.086530 0.000000 0.000000 +2 + 0.305318 17.850623 -5.622649 + 7.258808 +2 + 0.316484 7.333780 -2.460945 + 2.911829 +3 +3 0 2.0 0 +3 1 6.0 0 +4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input new file mode 100644 index 000000000..c5645577a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Kr +%endblock + +%block Kr +Atom.PseudopotentialFile Kr.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/Kr_q8/Kr.hgh b/pseudo-and-pao/GTH_PBE/Kr_q8/Kr.hgh new file mode 100644 index 000000000..c497f8374 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Kr_q8/Kr.hgh @@ -0,0 +1,14 @@ +2 4 +Kr 8.00 0.500000 0.000000 0.000000 0.000000 0.000000 +3 + 0.421657 6.465304 0.538660 -1.502601 + -3.139389 3.879700 + -3.079416 +2 + 0.433744 2.601165 0.705110 + -0.834297 +1 + 0.524691 0.635595 +2 +4 0 2.0 0 +4 1 6.0 0 diff --git a/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input new file mode 100644 index 000000000..b3c0cd2f6 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input @@ -0,0 +1,15 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 La +%endblock + +%block La +Atom.PseudopotentialFile La.hgh +Atom.ZetaForm com +#Atom.dE_small_radius 0.04 +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/La_q11/La.hgh b/pseudo-and-pao/GTH_PBE/La_q11/La.hgh new file mode 100644 index 000000000..a4a369e9f --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/La_q11/La.hgh @@ -0,0 +1,17 @@ +3 4 +La 11.00 0.535000 20.689805 -1.703270 0.000000 0.000000 +2 + 0.561447 -0.028240 1.078598 + -1.392464 +2 + 0.475173 0.268023 0.673285 + -0.796642 +1 + 0.629084 0.380227 +1 + 0.299117 -18.443549 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 1.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input new file mode 100644 index 000000000..ca399d503 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T +IO.Iprint 0 + +%block SpeciesLabels +1 Li +%endblock + +%block Li +Atom.PseudopotentialFile Li.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh b/pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh new file mode 100644 index 000000000..55c5853f9 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh @@ -0,0 +1,9 @@ +1 4 +Li 3.00 0.400000 -14.081155 9.626220 -1.783616 0.085152 +0 +0.0 0.0 +0 +0.0 0.0 +2 +1 0 2.0 0 +2 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input new file mode 100644 index 000000000..0e60a7792 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +#General.SolverStep 0.2 +#General.SCFMixing 0.2 +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Mg +%endblock + +%block Mg +Atom.PseudopotentialFile Mg.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Mg_q10/Mg.hgh b/pseudo-and-pao/GTH_PBE/Mg_q10/Mg.hgh new file mode 100644 index 000000000..2cae2af43 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mg_q10/Mg.hgh @@ -0,0 +1,10 @@ +1 4 +Mg 10.00 0.192758 -20.575391 3.040167 0.000000 0.000000 +1 + 0.141407 41.047292 +1 + 0.102932 -9.985626 +3 +2 0 2.0 1 +2 1 6.0 1 +3 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input new file mode 100644 index 000000000..771f26aea --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Mg +%endblock + +%block Mg +Atom.PseudopotentialFile Mg.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/Mg_q2/Mg.hgh b/pseudo-and-pao/GTH_PBE/Mg_q2/Mg.hgh new file mode 100644 index 000000000..fd37bae02 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mg_q2/Mg.hgh @@ -0,0 +1,9 @@ +1 4 +Mg 2.00 0.576960 -2.690407 0.000000 0.000000 0.000000 +2 + 0.593924 3.503211 -0.716772 + 0.925348 +1 + 0.707157 0.831158 +1 +3 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input new file mode 100644 index 000000000..51a5c7a49 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Mn +%endblock + +%block Mn +Atom.PseudopotentialFile Mn.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Mn_q15/Mn.hgh b/pseudo-and-pao/GTH_PBE/Mn_q15/Mn.hgh new file mode 100644 index 000000000..e764a3bd0 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mn_q15/Mn.hgh @@ -0,0 +1,15 @@ +2 4 +Mn 15.00 0.365000 6.093046 -0.446469 0.000000 0.000000 +2 + 0.295686 1.887120 6.356837 + -8.206641 +2 + 0.245613 -6.570025 7.983360 + -9.446039 +1 + 0.222523 -11.612051 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 5.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input new file mode 100644 index 000000000..116b1016f --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.Iprint 5 +IO.PlotOutput T + +%block SpeciesLabels +1 Mo +%endblock + +%block Mo +Atom.PseudopotentialFile Mo.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Mo_q14/Mo.hgh b/pseudo-and-pao/GTH_PBE/Mo_q14/Mo.hgh new file mode 100644 index 000000000..15e9eb7c5 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Mo_q14/Mo.hgh @@ -0,0 +1,16 @@ +2 4 +Mo 14.00 0.430000 28.609368 -4.721803 0.000000 0.000000 +2 + 0.345216 0.146303 2.762005 + -3.565733 +2 + 0.416888 -0.190785 -0.728744 + 0.862262 +2 + 0.420508 1.216814 -2.686463 + 3.046162 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 5.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/N_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/N_q5/Conquest_ion_input new file mode 100644 index 000000000..630f65831 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/N_q5/Conquest_ion_input @@ -0,0 +1,11 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 N +%endblock + +%block N +Atom.PseudopotentialFile N.hgh +Atom.ZetaForm com +%endblock diff --git a/pseudo-and-pao/GTH_PBE/N_q5/N.hgh b/pseudo-and-pao/GTH_PBE/N_q5/N.hgh new file mode 100644 index 000000000..b1396dc87 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/N_q5/N.hgh @@ -0,0 +1,9 @@ +1 4 +N 5.00 0.283791 -12.415226 1.868096 0.000000 0.000000 +1 + 0.255405 13.630263 +0 + 0.245495 +2 +2 0 2.0 0 +2 1 3.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input new file mode 100644 index 000000000..6cf7a0a0d --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Na +%endblock + +%block Na +Atom.PseudopotentialFile Na.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.02 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Na_q1/Na.hgh b/pseudo-and-pao/GTH_PBE/Na_q1/Na.hgh new file mode 100644 index 000000000..ee31a994f --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Na_q1/Na.hgh @@ -0,0 +1,9 @@ +1 4 +Na 1.00 0.713926 -3.151645 0.000000 0.000000 0.000000 +2 + 0.760129 1.912609 -0.167203 + 0.215859 +1 + 0.888469 0.509299 +1 +3 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input new file mode 100644 index 000000000..6f8aa2085 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Na +%endblock + +%block Na +Atom.PseudopotentialFile Na.hgh +Atom.ZetaForm com +#Atom.dE_small_radius 0.04 +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Na_q9/Na.hgh b/pseudo-and-pao/GTH_PBE/Na_q9/Na.hgh new file mode 100644 index 000000000..b50baef73 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Na_q9/Na.hgh @@ -0,0 +1,10 @@ +1 4 +Na 9.00 0.236523 0.295105 -0.913885 0.000000 0.000000 +1 + 0.143560 34.601492 +1 + 0.129932 -14.277462 +3 +2 0 2.0 1 +2 1 6.0 1 +3 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input new file mode 100644 index 000000000..eed4a790c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Nb +%endblock + +%block Nb +Atom.PseudopotentialFile Nb.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Nb_q13/Nb.hgh b/pseudo-and-pao/GTH_PBE/Nb_q13/Nb.hgh new file mode 100644 index 000000000..a130c8631 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Nb_q13/Nb.hgh @@ -0,0 +1,16 @@ +2 4 +Nb 13.00 0.460000 26.275263 -4.578031 0.000000 0.000000 +2 + 0.351169 -1.043719 3.277904 + -4.231756 +2 + 0.405460 -0.662466 -0.907829 + 1.074157 +2 + 0.422122 1.494093 -3.430040 + 3.889299 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 4.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input new file mode 100644 index 000000000..309d94822 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Ne +%endblock + +%block Ne +Atom.PseudopotentialFile Ne.hgh +Atom.ZetaForm com +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ne_q8/Ne.hgh b/pseudo-and-pao/GTH_PBE/Ne_q8/Ne.hgh new file mode 100644 index 000000000..ba270a289 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ne_q8/Ne.hgh @@ -0,0 +1,10 @@ +1 4 +Ne 8.00 0.190000 -27.120160 4.360450 0.000000 0.000000 +2 + 0.176059 28.177371 0.833656 + -1.076245 +1 + 0.195475 -0.236294 +2 +2 0 2.0 0 +2 1 6.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input new file mode 100644 index 000000000..d33e2c7fc --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input @@ -0,0 +1,16 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +General.SolverStep 0.2 +General.SCFMixing 0.2 +IO.PlotOutput T +IO.Iprint 5 + +%block SpeciesLabels +1 Ni +%endblock + +%block Ni +Atom.PseudopotentialFile Ni.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ni_q18/Ni.hgh b/pseudo-and-pao/GTH_PBE/Ni_q18/Ni.hgh new file mode 100644 index 000000000..1ae288fa3 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ni_q18/Ni.hgh @@ -0,0 +1,15 @@ +2 4 +Ni 18.00 0.350000 2.102166 0.648484 0.000000 0.000000 +2 + 0.261295 0.622658 9.970227 + -12.871507 +2 + 0.224253 -11.142708 12.429566 + -14.706861 +1 + 0.215348 -12.628146 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 8.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input new file mode 100644 index 000000000..7ddfad4e1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 O +%endblock + +%block O +Atom.PseudopotentialFile O.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/O_q6/O.hgh b/pseudo-and-pao/GTH_PBE/O_q6/O.hgh new file mode 100644 index 000000000..449d64c47 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/O_q6/O.hgh @@ -0,0 +1,9 @@ +1 4 +O 6.00 0.244554 -16.667215 2.487311 0.000000 0.000000 +1 + 0.220956 18.337458 +0 + 0.211332 +2 +2 0 2.0 0 +2 1 4.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input new file mode 100644 index 000000000..110b97190 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Os +%endblock + +%block Os +Atom.PseudopotentialFile Os.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Os_q16/Os.hgh b/pseudo-and-pao/GTH_PBE/Os_q16/Os.hgh new file mode 100644 index 000000000..dc6ac301a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Os_q16/Os.hgh @@ -0,0 +1,17 @@ +2 4 +Os 16.00 0.520000 13.463030 -2.241170 0.000000 0.000000 +3 + 0.390122 -3.274168 2.360031 3.611019 + 2.826535 -9.323610 + 7.400386 +2 + 0.349450 -6.899282 7.529319 + -8.908810 +2 + 0.392842 -0.942683 -1.081570 + 1.226386 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 6.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input new file mode 100644 index 000000000..ffe438362 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Os +%endblock + +%block Os +Atom.PseudopotentialFile Os.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.008 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Os_q8/Os.hgh b/pseudo-and-pao/GTH_PBE/Os_q8/Os.hgh new file mode 100644 index 000000000..8e794df9b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Os_q8/Os.hgh @@ -0,0 +1,14 @@ +2 4 +Os 8.00 0.667000 13.079049 0.000000 0.000000 0.000000 +2 + 0.495760 4.350339 -1.496803 + 1.932364 +2 + 0.701161 1.816696 -1.998159 + 2.364254 +2 + 0.471173 -10.995987 5.979181 + -6.779754 +2 +5 2 6.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input new file mode 100644 index 000000000..62a15e691 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 P +%endblock + +%block P +Atom.PseudopotentialFile P.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/P_q5/P.hgh b/pseudo-and-pao/GTH_PBE/P_q5/P.hgh new file mode 100644 index 000000000..f0839b498 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/P_q5/P.hgh @@ -0,0 +1,10 @@ +1 4 +P 5.00 0.430000 -5.875943 0.000000 0.000000 0.000000 +2 + 0.396377 11.008862 -3.470356 + 4.480210 +1 + 0.448298 3.056064 +2 +3 0 2.0 0 +3 1 3.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input new file mode 100644 index 000000000..dfae59157 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Pb +%endblock + +%block Pb +Atom.PseudopotentialFile Pb.hgh +Atom.ZetaForm com +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Pb_q14/Pb.hgh b/pseudo-and-pao/GTH_PBE/Pb_q14/Pb.hgh new file mode 100644 index 000000000..8d3334af3 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pb_q14/Pb.hgh @@ -0,0 +1,15 @@ +2 4 +Pb 14.00 0.530000 12.572143 0.000000 0.000000 0.000000 +2 + 0.495549 8.429807 -3.440056 + 4.441093 +2 + 0.569348 4.981506 -2.896399 + 3.427066 +2 + 0.404224 -6.814913 1.837827 + -2.083900 +3 +5 2 10.0 1 +6 0 2.0 0 +6 1 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input new file mode 100644 index 000000000..090094b4a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Pb +%endblock + +%block Pb +Atom.PseudopotentialFile Pb.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.0048 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Pb_q4/Pb.hgh b/pseudo-and-pao/GTH_PBE/Pb_q4/Pb.hgh new file mode 100644 index 000000000..d06a04155 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pb_q4/Pb.hgh @@ -0,0 +1,14 @@ +2 4 +Pb 4.00 0.617500 4.672384 0.000000 0.000000 0.000000 +3 + 0.622359 0.879918 2.081148 -1.431257 + -5.014690 3.695490 + -2.933204 +2 + 0.812002 0.153457 0.478898 + -0.566640 +1 + 1.025015 0.301702 +2 +6 0 2.0 0 +6 1 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input new file mode 100644 index 000000000..6569c34b2 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Pd +%endblock + +%block Pd +Atom.PseudopotentialFile Pd.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.005 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Pd_q10/Pd.hgh b/pseudo-and-pao/GTH_PBE/Pd_q10/Pd.hgh new file mode 100644 index 000000000..d704fef4a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pd_q10/Pd.hgh @@ -0,0 +1,14 @@ +2 4 +Pd 10.00 0.596000 5.299874 0.000000 0.000000 0.000000 +2 + 0.591950 5.308195 -2.062379 + 2.662520 +2 + 0.666285 2.734584 -1.466970 + 1.735742 +2 + 0.438518 -3.719788 -0.807388 + 0.915492 +2 +4 2 9.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input new file mode 100644 index 000000000..bbaadcecb --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Pd +%endblock + +%block Pd +Atom.PseudopotentialFile Pd.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Pd_q18/Pd.hgh b/pseudo-and-pao/GTH_PBE/Pd_q18/Pd.hgh new file mode 100644 index 000000000..3e3ed32b8 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pd_q18/Pd.hgh @@ -0,0 +1,16 @@ +2 4 +Pd 18.00 0.410000 26.783659 -4.931306 0.000000 0.000000 +2 + 0.337971 -0.718729 4.384867 + -5.660838 +2 + 0.415196 -0.046244 -1.077952 + 1.275450 +2 + 0.440270 1.639164 -3.093688 + 3.507912 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 9.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input new file mode 100644 index 000000000..cfad98da7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Po +%endblock + +%block Po +Atom.PseudopotentialFile Po.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.002 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Po_q6/Po.hgh b/pseudo-and-pao/GTH_PBE/Po_q6/Po.hgh new file mode 100644 index 000000000..12f963597 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Po_q6/Po.hgh @@ -0,0 +1,14 @@ +2 4 +Po 6.00 0.592500 8.134326 0.000000 0.000000 0.000000 +3 + 0.804224 0.326334 0.105400 0.528094 + 0.722875 -1.363533 + 1.082271 +2 + 0.817037 0.158015 0.375302 + -0.444064 +1 + 0.890149 0.462532 +2 +6 0 2.0 0 +6 1 4.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input new file mode 100644 index 000000000..c98c50cb7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Pt +%endblock + +%block Pt +Atom.PseudopotentialFile Pt.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.008 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Pt_q10/Pt.hgh b/pseudo-and-pao/GTH_PBE/Pt_q10/Pt.hgh new file mode 100644 index 000000000..8b753ec83 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pt_q10/Pt.hgh @@ -0,0 +1,14 @@ +2 4 +Pt 10.00 0.616000 11.313635 0.000000 0.000000 0.000000 +2 + 0.550904 4.733491 -1.784594 + 2.303901 +2 + 0.674138 2.534798 -1.778066 + 2.103836 +2 + 0.457392 -7.264011 2.558665 + -2.901253 +2 +5 2 9.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input new file mode 100644 index 000000000..405ca0a48 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Pt +%endblock + +%block Pt +Atom.PseudopotentialFile Pt.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Pt_q18/Pt.hgh b/pseudo-and-pao/GTH_PBE/Pt_q18/Pt.hgh new file mode 100644 index 000000000..a3fa76e8a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Pt_q18/Pt.hgh @@ -0,0 +1,18 @@ +2 4 +Pt 18.00 0.500000 8.814323 -0.292509 0.000000 0.000000 +3 + 0.298002 -5.968385 24.212900 -13.789679 + -53.687634 35.604799 + -28.260433 +3 + 0.360172 -6.668659 7.170659 0.766904 + -7.207661 -1.814825 + 1.289806 +2 + 0.340532 -8.589905 9.410122 + -10.670075 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 9.0 0 +6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input new file mode 100644 index 000000000..319971536 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input @@ -0,0 +1,34 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Rb +%endblock + +%block Rb +Atom.PseudopotentialFile Rb.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock RbBlock +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block RbBlock +# n, l, number of zetas +4 0 1 +4 1 1 +5 0 2 +5 1 1 +4 2 1 +# Radii for PAOs (bohr) +4.5 +5.5 +12.7 6.4 +12.7 +12.7 +%endblock + diff --git a/pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh b/pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh new file mode 100644 index 000000000..d7419c868 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh @@ -0,0 +1,14 @@ +2 4 +Rb 9.00 0.490000 5.669086 -0.811627 0.000000 0.000000 +2 + 0.281803 21.390732 -8.078667 + 10.429514 +2 + 0.285708 12.256349 -12.198541 + 14.433508 +1 + 0.541797 0.345666 +3 +4 0 2.0 0 +4 1 6.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input new file mode 100644 index 000000000..414708c2d --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Re +%endblock + +%block Re +Atom.PseudopotentialFile Re.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Re_q15/Re.hgh b/pseudo-and-pao/GTH_PBE/Re_q15/Re.hgh new file mode 100644 index 000000000..dd84ddd2a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Re_q15/Re.hgh @@ -0,0 +1,17 @@ +2 4 +Re 15.00 0.530000 13.462631 -2.234922 0.000000 0.000000 +3 + 0.393801 -3.717481 3.154779 2.855935 + 0.572376 -7.373992 + 5.852925 +2 + 0.352533 -7.053404 7.566758 + -8.953109 +2 + 0.401868 -0.900024 -1.149171 + 1.303037 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 5.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input new file mode 100644 index 000000000..95217a34c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Re +%endblock + +%block Re +Atom.PseudopotentialFile Re.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.008 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Re_q7/Re.hgh b/pseudo-and-pao/GTH_PBE/Re_q7/Re.hgh new file mode 100644 index 000000000..bf44dff97 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Re_q7/Re.hgh @@ -0,0 +1,14 @@ +2 4 +Re 7.00 0.693000 11.961942 0.000000 0.000000 0.000000 +2 + 0.463315 6.087009 -2.191380 + 2.829059 +2 + 0.709648 1.815062 -2.354122 + 2.785435 +2 + 0.476065 -12.393710 8.006297 + -9.078287 +2 +5 2 5.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input new file mode 100644 index 000000000..b06199311 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Rh +%endblock + +%block Rh +Atom.PseudopotentialFile Rh.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Rh_q17/Rh.hgh b/pseudo-and-pao/GTH_PBE/Rh_q17/Rh.hgh new file mode 100644 index 000000000..c0c8ffb6a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Rh_q17/Rh.hgh @@ -0,0 +1,16 @@ +2 4 +Rh 17.00 0.420000 26.206793 -4.937383 0.000000 0.000000 +2 + 0.345446 -0.452482 3.892804 + -5.025589 +2 + 0.378380 -0.941112 -0.005699 + 0.006744 +2 + 0.433747 1.574236 -3.012172 + 3.415482 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 8.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input new file mode 100644 index 000000000..213ac59ce --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Rh +%endblock + +%block Rh +Atom.PseudopotentialFile Rh.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.006 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Rh_q9/Rh.hgh b/pseudo-and-pao/GTH_PBE/Rh_q9/Rh.hgh new file mode 100644 index 000000000..27e1721ee --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Rh_q9/Rh.hgh @@ -0,0 +1,14 @@ +2 4 +Rh 9.00 0.619009 4.704544 0.000000 0.000000 0.000000 +2 + 0.613327 4.993205 -1.929782 + 2.491338 +2 + 0.693650 2.532375 -1.280860 + 1.515534 +2 + 0.370038 -16.882604 14.718217 + -16.688889 +2 +4 2 8.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input new file mode 100644 index 000000000..c0e43bfd6 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Ru +%endblock + +%block Ru +Atom.PseudopotentialFile Ru.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ru_q16/Ru.hgh b/pseudo-and-pao/GTH_PBE/Ru_q16/Ru.hgh new file mode 100644 index 000000000..0b5000c23 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ru_q16/Ru.hgh @@ -0,0 +1,16 @@ +2 4 +Ru 16.00 0.430000 26.832391 -5.050497 0.000000 0.000000 +2 + 0.341355 -0.555041 3.715490 + -4.796677 +2 + 0.428271 0.106775 -1.277572 + 1.511643 +2 + 0.438148 1.509217 -2.943054 + 3.337110 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 7.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input new file mode 100644 index 000000000..af74a3111 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Ru +%endblock + +%block Ru +Atom.PseudopotentialFile Ru.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.006 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ru_q8/Ru.hgh b/pseudo-and-pao/GTH_PBE/Ru_q8/Ru.hgh new file mode 100644 index 000000000..d3d0800c7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ru_q8/Ru.hgh @@ -0,0 +1,14 @@ +2 4 +Ru 8.00 0.612113 5.044893 0.000000 0.000000 0.000000 +2 + 0.642150 4.625564 -1.803349 + 2.328114 +2 + 0.679367 3.233952 -2.421011 + 2.864578 +2 + 0.380597 -15.531655 13.580451 + -15.398783 +2 +4 2 7.0 0 +5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input new file mode 100644 index 000000000..6078a51be --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 S +%endblock + +%block S +Atom.PseudopotentialFile S.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/S_q6/S.hgh b/pseudo-and-pao/GTH_PBE/S_q6/S.hgh new file mode 100644 index 000000000..545d6e6c4 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/S_q6/S.hgh @@ -0,0 +1,10 @@ +1 4 +S 6.00 0.420000 -5.986260 0.000000 0.000000 0.000000 +2 + 0.364820 13.143544 -4.241830 + 5.476180 +1 + 0.409480 3.700891 +2 +3 0 2.0 0 +3 1 4.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input new file mode 100644 index 000000000..e2a0d1373 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Sb +%endblock + +%block Sb +Atom.PseudopotentialFile Sb.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.02 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Sb_q5/Sb.hgh b/pseudo-and-pao/GTH_PBE/Sb_q5/Sb.hgh new file mode 100644 index 000000000..6b151bcc1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sb_q5/Sb.hgh @@ -0,0 +1,14 @@ +2 4 +Sb 5.00 0.590000 7.928521 0.000000 0.000000 0.000000 +3 + 0.556136 1.430478 1.261426 -0.923234 + -3.130133 2.383779 + -1.892066 +2 + 0.622755 0.561472 0.304845 + -0.360698 +1 + 0.889486 0.270869 +2 +5 0 2.0 0 +5 1 3.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input new file mode 100644 index 000000000..589eff3fd --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Sc +%endblock + +%block Sc +Atom.PseudopotentialFile Sc.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Sc_q11/Sc.hgh b/pseudo-and-pao/GTH_PBE/Sc_q11/Sc.hgh new file mode 100644 index 000000000..15360e434 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sc_q11/Sc.hgh @@ -0,0 +1,15 @@ +2 4 +Sc 11.00 0.385000 8.214900 -0.557059 0.000000 0.000000 +2 + 0.363611 2.646533 3.021084 + -3.900203 +2 + 0.243898 -2.634823 7.992137 + -9.456424 +1 + 0.253206 -8.165948 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 1.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input new file mode 100644 index 000000000..4d502c645 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Se +%endblock + +%block Se +Atom.PseudopotentialFile Se.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/Se_q6/Se.hgh b/pseudo-and-pao/GTH_PBE/Se_q6/Se.hgh new file mode 100644 index 000000000..909ebd995 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Se_q6/Se.hgh @@ -0,0 +1,14 @@ +2 4 +Se 6.00 0.510000 0.000000 0.000000 0.000000 0.000000 +3 + 0.432460 6.518110 -0.222716 -1.196129 + -1.657978 3.088392 + -2.451335 +2 + 0.470492 2.281262 0.365335 + -0.432271 +1 + 0.625600 0.439799 +2 +4 0 2.0 0 +4 1 4.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input new file mode 100644 index 000000000..20431e9b6 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Si +%endblock + +%block Si +Atom.PseudopotentialFile Si.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE/Si_q4/Si.hgh b/pseudo-and-pao/GTH_PBE/Si_q4/Si.hgh new file mode 100644 index 000000000..7846f7b53 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Si_q4/Si.hgh @@ -0,0 +1,10 @@ +1 4 +Si 4.00 0.440000 -6.269288 0.000000 0.000000 0.000000 +2 + 0.435634 8.951742 -2.706271 + 3.493781 +1 + 0.497942 2.431277 +2 +3 0 2.0 0 +3 1 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input new file mode 100644 index 000000000..9f923d68e --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Sn +%endblock + +%block Sn +Atom.PseudopotentialFile Sn.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.015 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Sn_q4/Sn.hgh b/pseudo-and-pao/GTH_PBE/Sn_q4/Sn.hgh new file mode 100644 index 000000000..e02a81a4e --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sn_q4/Sn.hgh @@ -0,0 +1,14 @@ +2 4 +Sn 4.00 0.605000 6.266782 0.000000 0.000000 0.000000 +3 + 0.566437 1.571181 1.470041 -1.178577 + -3.814770 3.043072 + -2.415363 +2 + 0.641850 0.526898 0.403258 + -0.477141 +1 + 0.990873 0.198766 +2 +5 0 2.0 0 +5 1 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input new file mode 100644 index 000000000..8b5a86380 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input @@ -0,0 +1,34 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Sr +%endblock + +%block Sr +Atom.PseudopotentialFile Sr.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock SrBlock +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block SrBlock +# n, l, number of zetas +4 0 1 +4 1 1 +5 0 2 +5 1 1 +4 2 1 +# Radii for PAOs (bohr) +4.1 +4.9 +10.8 5.8 +10.8 +10.8 +%endblock + diff --git a/pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh b/pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh new file mode 100644 index 000000000..7fa4eb251 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh @@ -0,0 +1,14 @@ +2 4 +Sr 10.00 0.480000 6.810950 -1.196110 0.000000 0.000000 +2 + 0.275886 21.289719 -7.899034 + 10.197609 +2 + 0.281741 11.709051 -10.965777 + 12.974882 +1 + 0.521089 0.360539 +3 +4 0 2.0 0 +4 1 6.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input new file mode 100644 index 000000000..28b755109 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Ta +%endblock + +%block Ta +Atom.PseudopotentialFile Ta.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ta_q13/Ta.hgh b/pseudo-and-pao/GTH_PBE/Ta_q13/Ta.hgh new file mode 100644 index 000000000..12a31f3a5 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ta_q13/Ta.hgh @@ -0,0 +1,17 @@ +2 4 +Ta 13.00 0.550000 13.385202 -2.253920 0.000000 0.000000 +3 + 0.400883 -4.436709 4.176489 1.875608 + -2.341148 -4.842799 + 3.843852 +2 + 0.356549 -7.624428 8.178955 + -9.677470 +2 + 0.418229 -1.113561 -0.875331 + 0.992532 +4 +5 0 2.0 1 +5 1 6.0 1 +5 2 3.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input new file mode 100644 index 000000000..48101bee2 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T +IO.Iprint 5 + +%block SpeciesLabels +1 Ta +%endblock + +%block Ta +Atom.PseudopotentialFile Ta.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.008 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ta_q5/Ta.hgh b/pseudo-and-pao/GTH_PBE/Ta_q5/Ta.hgh new file mode 100644 index 000000000..8d3aa2bae --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ta_q5/Ta.hgh @@ -0,0 +1,14 @@ +2 4 +Ta 5.00 0.744000 9.839343 0.000000 0.000000 0.000000 +2 + 0.452397 6.123381 -2.168903 + 2.800042 +2 + 0.751644 1.649701 -2.514810 + 2.975564 +2 + 0.501142 -12.423345 9.014734 + -10.221747 +2 +5 2 3.0 0 +6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input new file mode 100644 index 000000000..8319fd2a4 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Tc +%endblock + +%block Tc +Atom.PseudopotentialFile Tc.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Tc_q15/Tc.hgh b/pseudo-and-pao/GTH_PBE/Tc_q15/Tc.hgh new file mode 100644 index 000000000..7426f7ff2 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Tc_q15/Tc.hgh @@ -0,0 +1,16 @@ +2 4 +Tc 15.00 0.430000 27.301999 -4.647157 0.000000 0.000000 +2 + 0.346175 -0.379219 3.340566 + -4.312652 +2 + 0.423468 -0.241516 -0.822150 + 0.972781 +2 + 0.431865 1.218785 -2.674010 + 3.032042 +4 +4 0 2.0 1 +4 1 6.0 1 +4 2 5.0 0 +5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input new file mode 100644 index 000000000..ca9fef07f --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Te +%endblock + +%block Te +Atom.PseudopotentialFile Te.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.025 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Te_q6/Te.hgh b/pseudo-and-pao/GTH_PBE/Te_q6/Te.hgh new file mode 100644 index 000000000..097621b13 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Te_q6/Te.hgh @@ -0,0 +1,14 @@ +2 4 +Te 6.00 0.575000 8.713649 0.000000 0.000000 0.000000 +3 + 0.574922 1.401813 0.978780 -0.486306 + -2.054576 1.255637 + -0.996631 +2 + 0.589891 0.764789 0.323986 + -0.383346 +1 + 0.813389 0.344858 +2 +5 0 2.0 0 +5 1 4.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input new file mode 100644 index 000000000..edde3d15c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Ti +%endblock + +%block Ti +Atom.PseudopotentialFile Ti.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Ti_q12/Ti.hgh b/pseudo-and-pao/GTH_PBE/Ti_q12/Ti.hgh new file mode 100644 index 000000000..f632fea07 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Ti_q12/Ti.hgh @@ -0,0 +1,15 @@ +2 4 +Ti 12.00 0.380000 8.711442 -0.700287 0.000000 0.000000 +2 + 0.337771 2.575264 3.692971 + -4.767605 +2 + 0.242531 -4.630541 8.870875 + -10.496161 +1 + 0.243317 -9.406653 +4 +3 0 2.0 1 +3 1 6.0 1 +3 2 2.0 0 +4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input new file mode 100644 index 000000000..8cf99f5db --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Tl +%endblock + +%block Tl +Atom.PseudopotentialFile Tl.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Tl_q13/Tl.hgh b/pseudo-and-pao/GTH_PBE/Tl_q13/Tl.hgh new file mode 100644 index 000000000..5aae9a6b7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Tl_q13/Tl.hgh @@ -0,0 +1,15 @@ +2 4 +Tl 13.00 0.550000 12.290585 0.000000 0.000000 0.000000 +2 + 0.512803 7.190170 -2.863011 + 3.696131 +2 + 0.577115 4.760946 -3.673325 + 4.346337 +2 + 0.393230 -11.012687 6.421592 + -7.281401 +3 +5 2 10.0 1 +6 0 2.0 0 +6 1 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input new file mode 100644 index 000000000..1c91f15a6 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Tl +%endblock + +%block Tl +Atom.PseudopotentialFile Tl.hgh +Atom.ZetaForm com +Atom.dE_small_radius 0.004 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Tl_q3/Tl.hgh b/pseudo-and-pao/GTH_PBE/Tl_q3/Tl.hgh new file mode 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2.3503555210756098E-022 + 36.109006690258838 1.3009549690346295E-022 + 36.542314770541900 7.1519835613712467E-023 + 36.980822547788421 3.9046814069618180E-023 + 37.424592418361897 2.1168693296918901E-023 + 37.873687527382266 1.1394562853388353E-023 + 38.328171777710800 6.0887236684617605E-024 + 38.788109839043358 3.2290854434192195E-024 + 39.253567157111895 1.6990250714464681E-024 + 39.724609962997192 8.8637722352428537E-025 + 40.201305282553179 4.5798508274819262E-025 + 40.683720945943833 2.3387595906167538E-025 + 41.171925597295186 1.1755650282174524E-025 + 41.665988704462670 5.7686440808232406E-026 + 42.165980568916247 2.7166329263024932E-026 + 42.671972335743263 1.1817849617737979E-026 + 43.184036003772128 4.3111913076077080E-027 + 43.702244435817420 9.4775374412839134E-028 + 44.226671369047246 0.0000000000000000 diff --git a/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input new file mode 100644 index 000000000..28b229ec2 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 Zr +%endblock + +%block Zr +Atom.PseudopotentialFile Zr.hgh +Atom.ZetaForm com +Atom.Perturbative_Polarised F +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh b/pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh new file mode 100644 index 000000000..964b37a6b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh @@ -0,0 +1,16 @@ +2 4 +Zr 12.00 0.470000 7.796057 -1.893210 0.000000 0.000000 +2 + 0.259829 23.380874 -8.571939 + 11.066326 +2 + 0.288969 8.592766 -5.377358 + 6.362576 +2 + 0.581245 0.027811 0.276862 + -0.313932 +4 +4 0 2.0 0 +4 1 6.0 0 +4 2 2.0 0 +5 0 2.0 0 From e3202ec8d7ab17f3c7886652c6b94c6b995bc79b Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 12 Jun 2024 11:35:43 +0100 Subject: [PATCH 191/249] Updated README files --- pseudo-and-pao/GTH_LDA/README.md | 3 +++ pseudo-and-pao/GTH_PBE/README.md | 6 ++++++ pseudo-and-pao/README.md | 5 ++++- 3 files changed, 13 insertions(+), 1 deletion(-) create mode 100644 pseudo-and-pao/GTH_PBE/README.md diff --git a/pseudo-and-pao/GTH_LDA/README.md b/pseudo-and-pao/GTH_LDA/README.md index c29899e70..07d55dfa9 100644 --- a/pseudo-and-pao/GTH_LDA/README.md +++ b/pseudo-and-pao/GTH_LDA/README.md @@ -1,3 +1,6 @@ This directory contains GTH/HGH pseudopotentials for the LDA XC functional based on the data distributed with CP2K (which in turn tabulates the results in Phys. Rev. B 54, 1703 (1996), Phys. Rev. B 58, 3641 (1998) and Theor. Chem. Acc. 114, 145 (2005) + +Note that these are not tested by the CONQUEST developers, and should be treated +with care. In particular, PAO generation is at present in beta phase. diff --git a/pseudo-and-pao/GTH_PBE/README.md b/pseudo-and-pao/GTH_PBE/README.md new file mode 100644 index 000000000..c3890a533 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE/README.md @@ -0,0 +1,6 @@ +This directory contains GTH/HGH pseudopotentials for the PBE XC functional +based on the data distributed with CP2K (which in turn tabulates the results in +Phys. Rev. B 54, 1703 (1996), Phys. Rev. B 58, 3641 (1998) and Theor. Chem. Acc. 114, 145 (2005) + +Note that these are not tested by the CONQUEST developers, and should be treated +with care. In particular, PAO generation is at present in beta phase. diff --git a/pseudo-and-pao/README.md b/pseudo-and-pao/README.md index 6dd7768f2..2a4410081 100644 --- a/pseudo-and-pao/README.md +++ b/pseudo-and-pao/README.md @@ -1,6 +1,9 @@ This directory contains sample pseudopotentials and pseudo-atomic orbital (PAO) basis sets for elements in the [PseudoDojo -database](http://www.pseudo-dojo.org) (roughly speaking up to 86Rn). +database](http://www.pseudo-dojo.org) (roughly speaking up to 86Rn) +in the directories LDA, PBE and PBEsol. It also contains GTH/HGH +pseudopotentials from the CP2K project in the directories GTH_LDA +and GTH_PBE. It also includes the input files you will need for generating basis sets of your own using the CONQUEST basis generation code. More From b13588bfa8ded2edc7bd4bfb4dc0a3b52c1417cc Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 12 Jun 2024 16:03:41 +0100 Subject: [PATCH 192/249] Updates to fix issues with local potentials --- pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input | 2 -- pseudo-and-pao/GTH_PBE/H_q1/H.hgh | 6 +++++- pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input | 2 -- pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh | 2 +- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input index ff8cc20dc..98fc171d0 100644 --- a/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 1 -#IO.PlotOutput T %block SpeciesLabels 1 Be diff --git a/pseudo-and-pao/GTH_PBE/H_q1/H.hgh b/pseudo-and-pao/GTH_PBE/H_q1/H.hgh index 741159f44..5824993c6 100644 --- a/pseudo-and-pao/GTH_PBE/H_q1/H.hgh +++ b/pseudo-and-pao/GTH_PBE/H_q1/H.hgh @@ -1,4 +1,8 @@ --1 4 +1 4 H 1.00 0.200000 -4.178900 0.724463 0.000000 0.000000 +0 +0.0 0.0 +0 +0.0 0.0 1 1 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input index ca399d503..77cc43752 100644 --- a/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T -IO.Iprint 0 %block SpeciesLabels 1 Li diff --git a/pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh b/pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh index 55c5853f9..a441713a8 100644 --- a/pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh +++ b/pseudo-and-pao/GTH_PBE/Li_q3/Li.hgh @@ -5,5 +5,5 @@ Li 3.00 0.400000 -14.081155 9.626220 -1.783616 0.085152 0 0.0 0.0 2 -1 0 2.0 0 +1 0 2.0 1 2 0 1.0 0 From 87d7751cc29e71733b32a4da03f1fe61e6eed869 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 12 Jun 2024 16:06:16 +0100 Subject: [PATCH 193/249] Updates for local potentials --- .../pseudo_atom_info_module.f90 | 1 + tools/BasisGeneration/read_module.f90 | 92 ++++++++++--------- tools/BasisGeneration/schro_module.f90 | 26 ++++-- 3 files changed, 70 insertions(+), 49 deletions(-) diff --git a/tools/BasisGeneration/pseudo_atom_info_module.f90 b/tools/BasisGeneration/pseudo_atom_info_module.f90 index 74e5be271..e2f33791c 100644 --- a/tools/BasisGeneration/pseudo_atom_info_module.f90 +++ b/tools/BasisGeneration/pseudo_atom_info_module.f90 @@ -195,6 +195,7 @@ subroutine allocate_vkb(ngrid,i_species) allocate(local_and_vkb%local(ngrid)) local_and_vkb%local = zero i = maxval(local_and_vkb%n_proj) + if(i==0) i=1 allocate(local_and_vkb%projector(ngrid,i,0:pseudo(i_species)%lmax)) local_and_vkb%projector = zero allocate(local_and_vkb%semilocal_potential(ngrid,0:pseudo(i_species)%lmax)) diff --git a/tools/BasisGeneration/read_module.f90 b/tools/BasisGeneration/read_module.f90 index 0a4c440e8..daedfd397 100644 --- a/tools/BasisGeneration/read_module.f90 +++ b/tools/BasisGeneration/read_module.f90 @@ -591,39 +591,46 @@ subroutine read_hgh_input(i_species) do ell = 0,max_l ! Read number of projectors for this l read(lun,*) max_nl_proj - allocate(hnl(max_nl_proj,max_nl_proj)) - hnl = zero - local_and_vkb%n_proj(ell) = max_nl_proj - local_and_vkb%n_nl_proj = local_and_vkb%n_nl_proj + local_and_vkb%n_proj(ell) - ! Read table of projectors - read(lun,*) hgh_data(i_species)%r(ell),(hnl(1,j),j=1,max_nl_proj) - if(max_nl_proj>1) then - do i=2,max_nl_proj - read(lun,*) (hnl(i,j),j=i,max_nl_proj) - end do - do i=1,max_nl_proj - do j=i+1,max_nl_proj - hnl(j,i) = hnl(i,j) + if(max_nl_proj>0) then + allocate(hnl(max_nl_proj,max_nl_proj)) + hnl = zero + local_and_vkb%n_proj(ell) = max_nl_proj + local_and_vkb%n_nl_proj = local_and_vkb%n_nl_proj + local_and_vkb%n_proj(ell) + ! Read table of projectors + read(lun,*) hgh_data(i_species)%r(ell),(hnl(1,j),j=1,max_nl_proj) + if(max_nl_proj>1) then + do i=2,max_nl_proj + read(lun,*) (hnl(i,j),j=i,max_nl_proj) end do - end do - ! Store original data - hnl_pass(1:max_nl_proj,1:max_nl_proj,ell) = hnl - hnl_store(1:max_nl_proj,1:max_nl_proj,ell) = hnl - ! Diagonalise h matrix - eval = zero - lwork = 15 - info = 0 - call dsyev('V','U',max_nl_proj,hnl_pass(1:max_nl_proj,1:max_nl_proj,ell), & - max_nl_proj,eval(1:max_nl_proj),work,lwork,info) - ! Store diagonal values - do i=1,max_nl_proj - hgh_data(i_species)%h(i,ell) = eval(i) - end do + do i=1,max_nl_proj + do j=i+1,max_nl_proj + hnl(j,i) = hnl(i,j) + end do + end do + ! Store original data + hnl_pass(1:max_nl_proj,1:max_nl_proj,ell) = hnl + hnl_store(1:max_nl_proj,1:max_nl_proj,ell) = hnl + ! Diagonalise h matrix + eval = zero + lwork = 15 + info = 0 + call dsyev('V','U',max_nl_proj,hnl_pass(1:max_nl_proj,1:max_nl_proj,ell), & + max_nl_proj,eval(1:max_nl_proj),work,lwork,info) + ! Store diagonal values + do i=1,max_nl_proj + hgh_data(i_species)%h(i,ell) = eval(i) + end do + else + hgh_data(i_species)%h(1,ell) = hnl(1,1) + hnl_store(1,1,ell) = hnl(1,1) + end if + deallocate(hnl) else - hgh_data(i_species)%h(1,ell) = hnl(1,1) - hnl_store(1,1,ell) = hnl(1,1) + read(lun,*) hgh_data(i_species)%r(ell) + local_and_vkb%n_proj(ell) = max_nl_proj + local_and_vkb%n_nl_proj = local_and_vkb%n_nl_proj + local_and_vkb%n_proj(ell) + hgh_data(i_species)%h(:,ell) = zero end if - deallocate(hnl) end do ! ! Transfer data into Conquest structures @@ -712,6 +719,7 @@ subroutine read_hgh_input(i_species) ! l from 0 to lmax ! Precalculate normalisation allocate(gamma_fac(3,0:max_l)) + gamma_fac = zero ! l + (4i-1)/2 gives l+3/2 = (l+1)+0.5; then l+3 and l+5 do ell = 0,max_l rl_sqrt = sqrt(hgh_data(i_species)%r(ell)) @@ -727,17 +735,19 @@ subroutine read_hgh_input(i_species) flag_min = .true. do i=1,ngrid do ell = 0,max_l - rr_rl = local_and_vkb%rr(i)/hgh_data(i_species)%r(ell) - do j = 1,local_and_vkb%n_proj(ell)!3 ! Fix later to account for number of projectors per l - rr_l = local_and_vkb%rr(i)**(ell + 2*(j-1)) - proj = root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) - if(abs(proj)<1e-8.and.flag_min(j,ell)) then - if(local_and_vkb%rr(i)>local_and_vkb%core_radius(ell)) local_and_vkb%core_radius(ell) = local_and_vkb%rr(i) - if(local_and_vkb%rr(i)>local_and_vkb%rr(n_r_proj_max)) n_r_proj_max = i - flag_min(j,ell) = .false. - write(*,'("l=",i1," core radius ",f6.3," bohr")') ell, local_and_vkb%core_radius(ell) - end if - end do + if(local_and_vkb%n_proj(ell)>0) then + rr_rl = local_and_vkb%rr(i)/hgh_data(i_species)%r(ell) + do j = 1,local_and_vkb%n_proj(ell)!3 ! Fix later to account for number of projectors per l + rr_l = local_and_vkb%rr(i)**(ell + 2*(j-1)) + proj = root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) + if(abs(proj)<1e-8.and.flag_min(j,ell)) then + if(local_and_vkb%rr(i)>local_and_vkb%core_radius(ell)) local_and_vkb%core_radius(ell) = local_and_vkb%rr(i) + if(local_and_vkb%rr(i)>local_and_vkb%rr(n_r_proj_max)) n_r_proj_max = i + flag_min(j,ell) = .false. + write(*,'("l=",i1," core radius ",f6.3," bohr")') ell, local_and_vkb%core_radius(ell) + end if + end do + end if end do end do ! Now calculate projectors diff --git a/tools/BasisGeneration/schro_module.f90 b/tools/BasisGeneration/schro_module.f90 index d3f0f74dc..d5a8f486b 100644 --- a/tools/BasisGeneration/schro_module.f90 +++ b/tools/BasisGeneration/schro_module.f90 @@ -1250,7 +1250,7 @@ subroutine integrate_vkb_outwards(i_species,n_kink,ell,psi,f,n_crossings,n_nodes use datatypes use numbers - use mesh, ONLY: rr, nmesh, drdi, drdi_squared + use mesh, ONLY: rr, nmesh, drdi, drdi_squared, convert_r_to_i use pseudo_tm_info, ONLY: pseudo use GenComms, ONLY: cq_abort @@ -1267,12 +1267,17 @@ subroutine integrate_vkb_outwards(i_species,n_kink,ell,psi,f,n_crossings,n_nodes real(double), allocatable, dimension(:) :: pot_vector, psi_h, s, integrand real(double), allocatable, dimension(:,:) :: pot_matrix, psi_inh - allocate(pot_matrix(local_and_vkb%n_proj(ell),local_and_vkb%n_proj(ell)),pot_vector(local_and_vkb%n_proj(ell))) - pot_matrix = zero - pot_vector = zero - allocate(psi_h(nmesh),psi_inh(nmesh,local_and_vkb%n_proj(ell))) - psi_h = zero - psi_inh = zero + !if(local_and_vkb%n_proj(ell)>0) then + allocate(pot_matrix(local_and_vkb%n_proj(ell),local_and_vkb%n_proj(ell)),pot_vector(local_and_vkb%n_proj(ell))) + pot_matrix = zero + pot_vector = zero + allocate(psi_h(nmesh),psi_inh(nmesh,local_and_vkb%n_proj(ell))) + psi_h = zero + psi_inh = zero + !else + ! allocate(psi_h(nmesh)) + ! psi_h = zero + !end if if(ell == 0) then nproj_acc = 0 else @@ -1281,6 +1286,7 @@ subroutine integrate_vkb_outwards(i_species,n_kink,ell,psi,f,n_crossings,n_nodes ! Homogeneous - standard numerov - but only to projector radius psi_h = zero n_kink = local_and_vkb%ngrid_vkb + if(n_kink<5) call convert_r_to_i(two,n_kink) if(iprint>5) write(*,fmt='("In integrate_vkb, outer limit is ",f18.10)') rr(n_kink) allocate(s(n_kink),integrand(n_kink)) s = zero @@ -1341,7 +1347,11 @@ subroutine integrate_vkb_outwards(i_species,n_kink,ell,psi,f,n_crossings,n_nodes do i=2,n_kink if(rr(i)>half.AND.psi(i)*psi(i-1)0) then + deallocate(pot_matrix, pot_vector, s, psi_h, psi_inh, integrand) + !else + ! deallocate(s, psi_h, integrand) + !end if end subroutine integrate_vkb_outwards subroutine find_polarisation(i_species,en,ell,Rc,psi_l,psi_pol,energy,vha,vxc,pf_sign) From 7ff3df2c54f04d5dc8f02a2655c0e2998b29b3ef Mon Sep 17 00:00:00 2001 From: David Bowler Date: Mon, 24 Jun 2024 14:49:16 +0100 Subject: [PATCH 194/249] Add partial core corrections and tidy code Note that partial core corrections (pcc) are often referred to as non-linear core corrections (NLCC) in the literature --- tools/BasisGeneration/read_module.f90 | 39 ++++++++++--- tools/BasisGeneration/schro_module.f90 | 78 +++++++++++++++++++------- 2 files changed, 91 insertions(+), 26 deletions(-) diff --git a/tools/BasisGeneration/read_module.f90 b/tools/BasisGeneration/read_module.f90 index daedfd397..f90314363 100644 --- a/tools/BasisGeneration/read_module.f90 +++ b/tools/BasisGeneration/read_module.f90 @@ -515,7 +515,7 @@ subroutine read_hgh_input(i_species) character(len=80) :: line logical :: flag_core_done = .false. logical, dimension(3,0:3) :: flag_min - real(double) :: dummy, dummy2, highest_energy, root_two, proj, rr_lp, pj, pjp + real(double) :: dummy, dummy2, highest_energy, root_two, proj, rr_lp, pj, pjp, r_core, r_core_2, c_core real(double) :: rl_base, rl_sqrt, rr, rr_l, rr_rl, rr_rl2, rr_rl4, rr_rl6, charge real(double), dimension(:,:), allocatable :: gamma_fac real(double), dimension(:,:), allocatable :: hnl @@ -659,12 +659,22 @@ subroutine read_hgh_input(i_species) write(*,fmt='("n, l and occupancy: ",i1," ",i1,f6.2)') val%n(i), val%l(i), val%occ(i) end do val%n_occ = n_occ + ! Test for PCC + ios = 0 + r_core = zero + c_core = zero + n_read = 0 ! Compatibility with CP2K files; not used + read(lun,*,iostat=ios) r_core, n_read, c_core + if(ios==0) then + pseudo(i_species)%flag_pcc = .true. + write(*,fmt='("This pseudopotential includes partial core corrections")') + end if call io_close(lun) ! ! Grid size ! ngrid = log(45.0_double/(beta/pseudo(i_species)%z))/log(1.012_double) ! Following Hamann - write(*,*) 'Number of grid points ',ngrid + if(iprint>2) write(*,fmt='("Number of grid points ",i5)') ngrid call allocate_vkb(ngrid,i_species) ! Assign pseudo-n value for nodes do i = 1,n_shells @@ -681,15 +691,13 @@ subroutine read_hgh_input(i_species) end do if(iprint>3) write(*,fmt='(i2," valence shells, with ",i2," occupied")') n_shells, n_occ root_two = sqrt(two) - ! Read density or set to zero + ! Read density from charge.dat or set to zero if file not present open(unit=40,file='charge.dat',status='old',iostat=ios) if(ios==0) then !charge = zero do i=1,ngrid read(40,*) rr,local_and_vkb%charge(i) charge = charge + alpha*rr*rr*rr*local_and_vkb%charge(i) - ! if(abs(rr-(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)))>1e-5_double) & - ! write(*,*) 'Mesh error: ',rr,(beta/pseudo(i_species)%z)*exp(alpha*real(i-1,double)) end do close(40) if(iprint>4) write(*,*) 'Charge read in integrates to : ',charge @@ -713,6 +721,19 @@ subroutine read_hgh_input(i_species) local_and_vkb%r_vkb = local_and_vkb%rr(ngrid) local_and_vkb%ngrid_vkb = ngrid ! + ! Create PCC + ! + if(pseudo(i_species)%flag_pcc) then + allocate(local_and_vkb%pcc(ngrid)) + local_and_vkb%pcc = zero + ! There is a parameter n_read above which is currently unused + r_core_2 = r_core*r_core + do i=1,ngrid + rr = local_and_vkb%rr(i) + local_and_vkb%pcc(i) = c_core*exp(-half*rr*rr/r_core_2) ! May need to remove factor of 4pi + end do + end if + ! ! Create non-local projectors ! ! i from 1 to 3 @@ -734,21 +755,25 @@ subroutine read_hgh_input(i_species) n_r_proj_max = 1 flag_min = .true. do i=1,ngrid + if(local_and_vkb%rr(i)>half) then do ell = 0,max_l if(local_and_vkb%n_proj(ell)>0) then rr_rl = local_and_vkb%rr(i)/hgh_data(i_species)%r(ell) - do j = 1,local_and_vkb%n_proj(ell)!3 ! Fix later to account for number of projectors per l + do j = 1,local_and_vkb%n_proj(ell) rr_l = local_and_vkb%rr(i)**(ell + 2*(j-1)) proj = root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) if(abs(proj)<1e-8.and.flag_min(j,ell)) then if(local_and_vkb%rr(i)>local_and_vkb%core_radius(ell)) local_and_vkb%core_radius(ell) = local_and_vkb%rr(i) if(local_and_vkb%rr(i)>local_and_vkb%rr(n_r_proj_max)) n_r_proj_max = i flag_min(j,ell) = .false. - write(*,'("l=",i1," core radius ",f6.3," bohr")') ell, local_and_vkb%core_radius(ell) end if end do end if end do + end if + end do + do ell = 0,max_l + write(*,'("l=",i1," core radius ",f6.3," bohr")') ell, local_and_vkb%core_radius(ell) end do ! Now calculate projectors local_and_vkb%r_vkb = local_and_vkb%rr(n_r_proj_max) diff --git a/tools/BasisGeneration/schro_module.f90 b/tools/BasisGeneration/schro_module.f90 index d5a8f486b..8a4a7d61c 100644 --- a/tools/BasisGeneration/schro_module.f90 +++ b/tools/BasisGeneration/schro_module.f90 @@ -114,6 +114,12 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) iter = 0 if(iprint>2) write(*,fmt='(/2x,"Finding unconfined energies for valence states")') resid = one + ! + ! SCF iteration needed for HGH where we do not have an atomic density supplied + ! I have found that if we start from no charge density then it's better to allow + ! the charge to gradually change towards the correct ionic charge rather than + ! rescaling after the first iteration + ! do while(resid>1e-12_double.and.iter1) large_energy = val%en_pao(i_shell-1) call find_eigenstate_and_energy_vkb(i_species,en,ell,radius_large, psi,large_energy,vha,vxc) @@ -149,11 +155,12 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) resid = resid + drdi(i)*rr_squared(i)*(local_and_vkb%charge(i)-newcharge(i))**2 check = check + drdi(i)*rr_squared(i)*local_and_vkb%charge(i) end do + ! Simple linear mixing local_and_vkb%charge = alpha_scf*newcharge + (one-alpha_scf)*local_and_vkb%charge ! We can use these lines to write out the charge for future solvers !open(unit=70,file='charge_out.dat',position="append") !do i=1,nmesh - ! write(70,*) rr(i), newcharge(i)!local_and_vkb%charge(i) + ! write(70,*) rr(i), newcharge(i) !end do !close(70) ! Integrate @@ -167,17 +174,7 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) ! This rescales charge to have full valence value, but can be unstable !if(abs(check-total_charge)>RD_ERR) local_and_vkb%charge = local_and_vkb%charge*total_charge/check if(iprint>2) write(*,fmt='("Iteration ",i4," residual ",e14.6)') iter,resid - if(iprint>0) then - write(*,fmt='(/2x,"Unconfined valence state energies (Ha)")') - write(*,fmt='(2x," n l AE energy PAO energy")') - do i_shell = 1, val%n_occ - ell = val%l(i_shell) - en = val%n(i_shell) - write(*,fmt='(2x,2i3,2f18.10)') en, ell, val%en_ps(i_shell), & - val%en_pao(i_shell) - if(ps_format==hgh) val%en_ps(i_shell) = val%en_pao(i_shell) - end do - else if(ps_format==hgh) then + if(ps_format==hgh) then do i_shell = 1, val%n_occ val%en_ps(i_shell) = val%en_pao(i_shell) end do @@ -187,6 +184,25 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) call get_vxc(nmesh,rr,local_and_vkb%charge,vxc) if(pseudo(i_species)%flag_pcc) local_and_vkb%charge = local_and_vkb%charge - local_and_vkb%pcc end do + if(iprint>0) then + write(*,fmt='(/2x,"Unconfined valence state energies (Ha)")') + if(ps_format==hgh) then + write(*,fmt='(2x," n l PAO energy")') + do i_shell = 1, val%n_occ + ell = val%l(i_shell) + en = val%n(i_shell) + write(*,fmt='(2x,2i3,f18.10)') en, ell,val%en_pao(i_shell) + end do + else + write(*,fmt='(2x," n l AE energy PAO energy")') + do i_shell = 1, val%n_occ + ell = val%l(i_shell) + en = val%n(i_shell) + write(*,fmt='(2x,2i3,2f18.10)') en, ell, val%en_ps(i_shell), & + val%en_pao(i_shell) + end do + end if + end if if(iter>maxiter) call cq_abort("Exceeded iterations in SCF") ! We can use these lines to write out the charge for future solvers open(unit=70,file='charge_out.dat') @@ -716,7 +732,7 @@ subroutine find_default_cutoffs(i_species,vha,vxc) deltaE_large_radius, deltaE_large_radius*HaToeV small_cutoff(i_shell) = large_cutoff(i_shell) end if - write(*,*) '# Radii: ',large_cutoff(i_shell),small_cutoff(i_shell) + if(iprint>3) write(*,*) '# Radii: ',large_cutoff(i_shell),small_cutoff(i_shell) end do ! Create cutoffs based on defaults chosen by user if(paos%flag_cutoff==pao_cutoff_energies.OR.paos%flag_cutoff==pao_cutoff_default) then ! Same energy for all l/n shells @@ -912,7 +928,7 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc real(double), OPTIONAL :: width, prefac ! Local variables - real(double) :: g_temp, dy_L, dy_R + real(double) :: g_temp, dy_L, dy_R, ipsi_in, ipsi_out real(double), dimension(:), allocatable :: f, potential integer :: classical_tp, i, n_crossings, n_nodes, n_loop, loop, nmax, n_kink, n_nodes_lower, n_nodes_upper, n_kink_vkb real(double) :: l_half_sq, dx_sq_over_twelve, fac, norm, d_energy, e_lower, e_upper, df_cusp, cusp_psi, tol @@ -1041,7 +1057,7 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc psi(n_kink:nmax) = psi(n_kink:nmax)*fac xin = psi(n_kink)*f(n_kink)- psi(n_kink+1)*f(n_kink+1) gin = psi(n_kink) - gsgin = psi(n_kink)*psi(n_kink)*drdi_squared(n_kink) + gsgin = psi(n_kink)*psi(n_kink)*drdi_squared(n_kink) ! Remember that psi is y in numerov - don't forget factor of root(r) ! Normalise norm = zero @@ -1081,6 +1097,30 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc !d_energy = cusp_psi if(iprint>4) write(*,fmt='(2x,"Energy shift (alt): ",f18.10)') cusp_psi if(iprint>5) write(*,fmt='(2x,"Number of nodes: ",i4)') n_crossings + !! Integrate to kink in both directions - this is another estimate of the + !! energy change required but is rather approximate because of the method + !! used to calculate dpsi/dr + !ipsi_out = zero + !do i=1,n_kink + ! ipsi_out = ipsi_out + psi(i)*psi(i)*drdi_squared(i) + !end do + !ipsi_out = ipsi_out/(psi(n_kink)*psi(n_kink)) + !ipsi_in = zero + !do i=n_kink,nmax + ! ipsi_in = ipsi_in + psi(i)*psi(i)*drdi_squared(i) + !end do + !ipsi_in = ipsi_in/(psi(n_kink)*psi(n_kink)) + !!dy_L = (psi(n_kink)*sqrt(drdi(n_kink))/rr(n_kink)-psi(n_kink-1)*sqrt(drdi(n_kink-1))/rr(n_kink-1)) & + !! /(rr(n_kink)-rr(n_kink-1)) + !!dy_R = (psi(n_kink+1)*sqrt(drdi(n_kink+1))/rr(n_kink+1)-psi(n_kink)*sqrt(drdi(n_kink))/rr(n_kink)) & + !! /(rr(n_kink+1)-rr(n_kink)) + !dy_L = (psi(n_kink)*drdi(n_kink)-psi(n_kink-1)*drdi(n_kink-1)) & + ! /(rr(n_kink)-rr(n_kink-1)) + !dy_R = (psi(n_kink+1)*drdi(n_kink+1)-psi(n_kink)*drdi(n_kink)) & + ! /(rr(n_kink+1)-rr(n_kink)) + !d_energy = -(dy_L/psi(n_kink) - dy_R/psi(n_kink))/(ipsi_in + ipsi_out) + !write(*,*) 'New d_energy is ',d_energy + ! Write out psi here? if ( n_crossings /= n_nodes) then if ( n_crossings > n_nodes ) then e_upper = energy From 1115d8d34a32ca55fb656aa165ec8800a19627ea Mon Sep 17 00:00:00 2001 From: David Bowler Date: Fri, 28 Jun 2024 16:05:36 +0100 Subject: [PATCH 195/249] Improvements and bug fixes for HGH potentials Fixed issue with calculation of projector radius and added (in particular) change to semi-core radius just for HGH to increase it (avoiding issues with large projector radius). --- .../pseudo_atom_info_module.f90 | 3 ++ tools/BasisGeneration/read_module.f90 | 54 +++++-------------- tools/BasisGeneration/schro_module.f90 | 32 ++++++++--- 3 files changed, 41 insertions(+), 48 deletions(-) diff --git a/tools/BasisGeneration/pseudo_atom_info_module.f90 b/tools/BasisGeneration/pseudo_atom_info_module.f90 index e2f33791c..7a4984db3 100644 --- a/tools/BasisGeneration/pseudo_atom_info_module.f90 +++ b/tools/BasisGeneration/pseudo_atom_info_module.f90 @@ -59,12 +59,15 @@ module pseudo_atom_info type(valence_info) :: val type(hgh_info), dimension(:), allocatable :: hgh_data logical :: flag_default_cutoffs + ! Value at which KB projectors are cutoff, defaults to 1e-8 + real(double) :: kb_thresh integer :: pseudo_type logical :: flag_plot_output, flag_use_Vl real(double) :: deltaE_large_radius! = 0.00073498_double + real(double) :: deltaE_large_radius_semicore_hgh ! = 1e-6 real(double) :: deltaE_small_radius! = 0.073498_double ! Useful parameters to improve code readability diff --git a/tools/BasisGeneration/read_module.f90 b/tools/BasisGeneration/read_module.f90 index f90314363..0ec88656b 100644 --- a/tools/BasisGeneration/read_module.f90 +++ b/tools/BasisGeneration/read_module.f90 @@ -3,6 +3,7 @@ module read use datatypes use GenComms, ONLY: cq_abort use global_module, ONLY: iprint + use pseudo_atom_info, only: kb_thresh implicit none @@ -109,6 +110,10 @@ subroutine read_general_input ! e_step = fdf_double('General.SolverStep',0.1_double) max_solver_iters = fdf_integer('General.SolverMaxIters',200) + ! + ! Threshold for KB projectors + ! + kb_thresh = fdf_double('General.KBThresh',1e-8_double) return end subroutine read_general_input @@ -120,7 +125,8 @@ subroutine read_species_input(species) use input_module, ONLY: fdf_block, fdf_string, leqi, fdf_integer, fdf_double, fdf_boolean, & fdf_endblock use pseudo_atom_info, ONLY: paos, flag_use_Vl, val, deltaE_large_radius, deltaE_small_radius, & - flag_default_cutoffs, pao_cutoff_energies, pao_cutoff_radii, pao_cutoff_default + flag_default_cutoffs, pao_cutoff_energies, pao_cutoff_radii, pao_cutoff_default, & + deltaE_large_radius_semicore_hgh use units, ONLY: HaToeV use mesh, ONLY: mesh_type, hamann, siesta, alpha, beta, delta_r_reg @@ -205,11 +211,14 @@ subroutine read_species_input(species) energy_conv = one / HaToeV deltaE_large_radius = fdf_double("Atom.dE_large_radius",0.02_double) deltaE_small_radius = fdf_double("Atom.dE_small_radius",two) + deltaE_large_radius = fdf_double("Atom.dE_large_radius_semicore_hgh",2.72e-5_double) deltaE_large_radius = deltaE_large_radius / HaToeV + deltaE_large_radius_semicore_hgh = deltaE_large_radius_semicore_hgh / HaToeV deltaE_small_radius = deltaE_small_radius / HaToeV else if(leqi(input_string(1:2),"Ha")) then deltaE_large_radius = fdf_double("Atom.dE_large_radius",0.00073498_double) deltaE_small_radius = fdf_double("Atom.dE_small_radius",0.073498_double) + deltaE_large_radius_semicore_hgh = fdf_double("Atom.dE_large_radius_semicore_hgh",1e-6_double) end if if(flag_adjust_deltaE) then deltaE_large_radius = deltaE_large_radius*two @@ -494,7 +503,7 @@ subroutine read_hgh_input(i_species) use input_module, ONLY: io_assign, io_close, leqi use mesh, ONLY: alpha, beta, rr_squared, drdi use pseudo_atom_info, ONLY: val, allocate_val, local_and_vkb, allocate_vkb, hamann_version, & - deltaE_large_radius, hgh_data + deltaE_large_radius, hgh_data, kb_thresh use pseudo_tm_info, ONLY: alloc_pseudo_info, pseudo use periodic_table, ONLY: pte, n_species use radial_xc, ONLY: flag_functional_type, init_xc, functional_lda_pz81, functional_gga_pbe96, & @@ -686,8 +695,6 @@ subroutine read_hgh_input(i_species) if(number_of_this_l>1) val%inner(i) = index_count_func(number_of_this_l-1,this_l) ! Set n for PAO (sets number of nodes) val%npao(i) = this_l + number_of_this_l - ! Check for semi-core state - !if(val%en_ps(i)3) write(*,fmt='(i2," valence shells, with ",i2," occupied")') n_shells, n_occ root_two = sqrt(two) @@ -748,7 +755,6 @@ subroutine read_hgh_input(i_species) ! l + 2i -1 + 0.5 rl_base = rl_sqrt*hgh_data(i_species)%r(ell)**real(ell+2*i-1,double) gamma_fac(i,ell) = rl_base*sqrt(gamma(real(ell+(four*real(i,double)-one)/two,double))) - !write(*,*) 'Gamma: ',gamma_fac(i,ell),i,gamma(real(ell+(four*real(i,double)-one)/two,double)) end do end do ! Set logarithmic grid and work out projector radius @@ -762,7 +768,7 @@ subroutine read_hgh_input(i_species) do j = 1,local_and_vkb%n_proj(ell) rr_l = local_and_vkb%rr(i)**(ell + 2*(j-1)) proj = root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) - if(abs(proj)<1e-8.and.flag_min(j,ell)) then + if(abs(proj)local_and_vkb%core_radius(ell)) local_and_vkb%core_radius(ell) = local_and_vkb%rr(i) if(local_and_vkb%rr(i)>local_and_vkb%rr(n_r_proj_max)) n_r_proj_max = i flag_min(j,ell) = .false. @@ -783,13 +789,6 @@ subroutine read_hgh_input(i_species) rr = local_and_vkb%rr(i) do ell = 0,max_l rr_rl = rr/hgh_data(i_species)%r(ell) - !if(ell==0) then - ! j=1 - ! rr_l = rr**(ell + 2*(j-1)) - ! local_and_vkb%charge(i) = pseudo(i_species)%zval*root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) - ! - ! ! write(42,*) local_and_vkb%rr(i),local_and_vkb%charge(i) - !end if do j = 1,local_and_vkb%n_proj(ell) rr_l = rr**(ell + 2*(j-1)) ! r**(l + 2*(i-1)) @@ -803,36 +802,8 @@ subroutine read_hgh_input(i_species) local_and_vkb%projector(i,j,ell) = rr*root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) end if end do - ! Check that diagonal and original projectors give same results - only for development - !dummy = zero - !dummy2 = zero - !do j=1,local_and_vkb%n_proj(ell) - ! dummy = dummy + local_and_vkb%projector(i,j,ell)*hgh_data(i_species)%h(j,ell)* & - ! local_and_vkb%projector(i,j,ell) - ! rr_l = rr**(ell + 2*(j-1)) - ! pj = rr*root_two*rr_l*exp(-0.5*rr_rl*rr_rl)/gamma_fac(j,ell) - ! do jp = 1,local_and_vkb%n_proj(ell) - ! rr_lp = rr**(ell + 2*(jp-1)) - ! pjp = rr*root_two*rr_lp*exp(-0.5*rr_rl*rr_rl)/gamma_fac(jp,ell) - ! dummy2 = dummy2+pj*pjp*hnl_store(j,jp,ell) - ! end do - !end do - !write(41+ell,*) rr,dummy,dummy2 end do end do - !dummy = zero - !do i=1,local_and_vkb%ngrid_vkb - ! dummy = dummy + alpha*(local_and_vkb%rr(i)**3)*local_and_vkb%charge(i) - !end do - !write(*,*) 'charge integral is ',dummy - !local_and_vkb%charge = local_and_vkb%charge*pseudo(i_species)%zval/dummy - !do i=1,local_and_vkb%ngrid_vkb - ! write(43,*) local_and_vkb%rr(i),local_and_vkb%charge(i) - !end do - !flush(43) - !do ell = 0,max_l - ! flush(41+ell) - !end do deallocate(gamma_fac,hnl_pass) ! Store values in Conquest structures n_read = 1 @@ -844,7 +815,6 @@ subroutine read_hgh_input(i_species) if(iprint>4) write(*,fmt='(i3,4f10.5)') ell, & pseudo(i_species)%pjnl_ekb(n_read-local_and_vkb%n_proj(ell):n_read-1) end do - !call io_close(lun) return end subroutine read_hgh_input diff --git a/tools/BasisGeneration/schro_module.f90 b/tools/BasisGeneration/schro_module.f90 index 8a4a7d61c..2152e779b 100644 --- a/tools/BasisGeneration/schro_module.f90 +++ b/tools/BasisGeneration/schro_module.f90 @@ -694,6 +694,7 @@ subroutine find_default_cutoffs(i_species,vha,vxc) use numbers use mesh, ONLY: nmesh, rr, delta_r_reg, convert_r_to_i use units, ONLY: HaToeV + use read, ONLY: ps_format, oncvpsp implicit none @@ -711,14 +712,19 @@ subroutine find_default_cutoffs(i_species,vha,vxc) allocate(large_cutoff(val%n_occ),small_cutoff(val%n_occ)) large_cutoff = zero small_cutoff = zero - write(*,fmt='(/4x,"Default energy shifts")') + write(*,fmt='(/4x,"Energy shifts")') write(*,fmt='(4x," n l delta E (Ha) delta E (eV)")') ! Loop over valence states, find large/small cutoffs do i_shell = 1, val%n_occ !paos%n_shells-1 if(iprint>3) write(*,*) '# Finding radius for ',paos%npao(i_shell), paos%l(i_shell), & val%en_ps(i_shell)+deltaE_large_radius - call find_radius_from_energy(i_species,paos%npao(i_shell), paos%l(i_shell), & - large_cutoff(i_shell), val%en_ps(i_shell)+deltaE_large_radius, vha, vxc, .false.) + if(val%semicore(i_shell)==0.or.ps_format==oncvpsp) then + call find_radius_from_energy(i_species,paos%npao(i_shell), paos%l(i_shell), & + large_cutoff(i_shell), val%en_ps(i_shell)+deltaE_large_radius, vha, vxc, .false.) + else + call find_radius_from_energy(i_species,paos%npao(i_shell), paos%l(i_shell), & + large_cutoff(i_shell), val%en_ps(i_shell)+deltaE_large_radius_semicore_hgh, vha, vxc, .false.) + end if ! Round to grid step if(val%semicore(i_shell)==0) then write(*,fmt='(4x,2i3,2f13.8," (large radius)")') paos%n(i_shell), paos%l(i_shell), & @@ -728,8 +734,13 @@ subroutine find_default_cutoffs(i_species,vha,vxc) call find_radius_from_energy(i_species,paos%npao(i_shell), paos%l(i_shell), & small_cutoff(i_shell), val%en_ps(i_shell)+deltaE_small_radius, vha, vxc, .false.) else - write(*,fmt='(4x,2i3,2f13.8," (only radius)")') paos%n(i_shell), paos%l(i_shell), & - deltaE_large_radius, deltaE_large_radius*HaToeV + if(ps_format==oncvpsp) then + write(*,fmt='(4x,2i3,2f13.8," (only radius)")') paos%n(i_shell), paos%l(i_shell), & + deltaE_large_radius, deltaE_large_radius*HaToeV + else + write(*,fmt='(4x,2i3,2f13.8," (only radius)")') paos%n(i_shell), paos%l(i_shell), & + deltaE_large_radius_semicore_hgh, deltaE_large_radius_semicore_hgh*HaToeV + end if small_cutoff(i_shell) = large_cutoff(i_shell) end if if(iprint>3) write(*,*) '# Radii: ',large_cutoff(i_shell),small_cutoff(i_shell) @@ -903,6 +914,10 @@ subroutine find_radius_from_energy(i_species,en,ell,Rc,energy,vha,vxc,flag_use_s Rc = rr(i) - psi(i)*(rr(i+1)-rr(i))/(psi(i+1)-psi(i)) !write(*,*) 'ri, ri+1 and interp are: ',rr(i), rr(i+1),psi(i),psi(i+1), - psi(i)*(rr(i+1)-rr(i))/(psi(i+1)-psi(i)) if(iprint>5) write(*,*) '# Found radius ',Rc + if(abs(Rc - rr(local_and_vkb%ngrid_vkb))<0.1_double) then ! Arbitrary but reasonable + write(*,fmt='(/"For l=",i1," Rpao is close to RKB: ",2f7.4)') ell,Rc,rr(local_and_vkb%ngrid_vkb) + write(*,fmt='("Consider increasing Rpao or decreasing RKB"/)') + end if deallocate(f,potential,psi) return end subroutine find_radius_from_energy @@ -1004,10 +1019,15 @@ subroutine find_eigenstate_and_energy_vkb(i_species,en,ell,Rc,psi,energy,vha,vxc n_kink_vkb = n_kink if(iprint>4) write(*,fmt='(2x,"Kink is at ",f18.10," with ",i2," crossings")') rr(n_kink),n_crossings ! If we haven't found enough nodes, we need to try further - if(n_crossings/=n_nodes) then + !if(n_crossings/=n_nodes) then + if(n_crossings4) write(*,fmt='(2x,"Kink is at ",f18.10)') rr(n_kink) From 0f0c628b0bf4bd2387b5303ffe52c2a158707049 Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Fri, 19 Jul 2024 11:55:14 +0100 Subject: [PATCH 196/249] Add documentation on openmp runtime schedule --- docs/installing.rst | 2 ++ 1 file changed, 2 insertions(+) diff --git a/docs/installing.rst b/docs/installing.rst index 2c5ebc3e9..c1b035ed2 100644 --- a/docs/installing.rst +++ b/docs/installing.rst @@ -86,6 +86,8 @@ Compiler flags to enable OpenMP are dependent on the vendor, but should be speci On some systems, the default stack size for OpenMP is set to be rather small, and this can cause a segmentation fault when running with multiple threads. We recommend testing the effect of the environment variable ``OMP_STACKSIZE`` (and suggest setting it to 50M or larger as a first test). +Most OpenMP multi-threading in CONQUEST uses the ``runtime`` schedule. This means the type of scheduling of work to threads can be set by the user by setting the ``OMP_SCHEDULE`` `variable`_. If the variable is unset, OpenMP will use a default implementation defined schedule. + Go to :ref:`top ` .. _install_spack: From 06c54012b3c0c424d284591a8326a5af206c1aa1 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Mon, 22 Jul 2024 11:35:43 +0100 Subject: [PATCH 197/249] Tweak output for basis generation Write out unconfined energies for all iprint levels, and comment out charge output (can be restored if needed). --- tools/BasisGeneration/schro_module.f90 | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/tools/BasisGeneration/schro_module.f90 b/tools/BasisGeneration/schro_module.f90 index 2152e779b..0efe1d837 100644 --- a/tools/BasisGeneration/schro_module.f90 +++ b/tools/BasisGeneration/schro_module.f90 @@ -184,7 +184,7 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) call get_vxc(nmesh,rr,local_and_vkb%charge,vxc) if(pseudo(i_species)%flag_pcc) local_and_vkb%charge = local_and_vkb%charge - local_and_vkb%pcc end do - if(iprint>0) then + if(iprint>=0) then write(*,fmt='(/2x,"Unconfined valence state energies (Ha)")') if(ps_format==hgh) then write(*,fmt='(2x," n l PAO energy")') @@ -205,11 +205,11 @@ subroutine find_unconfined_valence_states(i_species,vha,vxc) end if if(iter>maxiter) call cq_abort("Exceeded iterations in SCF") ! We can use these lines to write out the charge for future solvers - open(unit=70,file='charge_out.dat') - do i=1,nmesh - write(70,*) rr(i), newcharge(i)!local_and_vkb%charge(i) - end do - close(70) + !open(unit=70,file='charge_out.dat') + !do i=1,nmesh + ! write(70,*) rr(i), newcharge(i)!local_and_vkb%charge(i) + !end do + !close(70) return end subroutine find_unconfined_valence_states From 6649ff9ad66de8acc8b99ef7dc1cf1433d12d05f Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 24 Jul 2024 11:57:29 +0100 Subject: [PATCH 198/249] Small tweak to form of HGH PCC function --- tools/BasisGeneration/read_module.f90 | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/tools/BasisGeneration/read_module.f90 b/tools/BasisGeneration/read_module.f90 index 0ec88656b..1680705fa 100644 --- a/tools/BasisGeneration/read_module.f90 +++ b/tools/BasisGeneration/read_module.f90 @@ -735,9 +735,13 @@ subroutine read_hgh_input(i_species) local_and_vkb%pcc = zero ! There is a parameter n_read above which is currently unused r_core_2 = r_core*r_core + ! Willand paper values + !dummy = four*pi*(pseudo(i_species)%z - pseudo(i_species)%zval)/(sqrt(twopi)*r_core)**3 + ! CP2K values + dummy = one do i=1,ngrid rr = local_and_vkb%rr(i) - local_and_vkb%pcc(i) = c_core*exp(-half*rr*rr/r_core_2) ! May need to remove factor of 4pi + local_and_vkb%pcc(i) = c_core*dummy*exp(-half*rr*rr/r_core_2) ! May need to remove factor of 4pi end do end if ! From 1964008953d0c84c95f149c19703e3e35038212c Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 24 Jul 2024 12:09:58 +0100 Subject: [PATCH 199/249] Removing unnecessary files --- pseudo-and-pao/LDA/C/C.hgh | 34 ---------------------------------- pseudo-and-pao/LDA/N/N.hgh | 34 ---------------------------------- pseudo-and-pao/LDA/Na/Na.hgh | 31 ------------------------------- pseudo-and-pao/PBE/C/C.hgh | 32 -------------------------------- 4 files changed, 131 deletions(-) delete mode 100644 pseudo-and-pao/LDA/C/C.hgh delete mode 100644 pseudo-and-pao/LDA/N/N.hgh delete mode 100644 pseudo-and-pao/LDA/Na/Na.hgh delete mode 100644 pseudo-and-pao/PBE/C/C.hgh diff --git a/pseudo-and-pao/LDA/C/C.hgh b/pseudo-and-pao/LDA/C/C.hgh deleted file mode 100644 index 6dd7b3d23..000000000 --- a/pseudo-and-pao/LDA/C/C.hgh +++ /dev/null @@ -1,34 +0,0 @@ -1 3 -C 4 0.348830 -8.513771 1.228432 0.000000 0.000000 - 0.304553 9.522842 0.000000 0.000000 - 0.232677 0.000001 0.000000 0.000000 - 0.000000 0.000000 0.000000 -2 -2 0 2.0 0 -2 1 2.0 0 - -1 3 -C 4 0.31479 -6.923770 0.963600 0.000000 0.000000 - 0.30228 9.575950 0.000000 0.000000 - 0.36878 -0.009960 0.000000 0.000000 - 0.000000 0.000000 0.000000 -2 -2 0 2.0 -2 1 2.0 -# lmax -# element, Zeff, rloc and coeffs -# l=0 r0, hnn -# l=1 r1, hnn -# knn for l=1 - -# HGH PBE -Si GTH-PBE-q4 GTH-PBE - 2 2 - 0.44000000 1 -6.26928833 - 2 - 0.43563383 2 8.95174150 -2.70627082 - 3.49378060 - 0.49794218 1 2.43127673 - -# -# s, p diff --git a/pseudo-and-pao/LDA/N/N.hgh b/pseudo-and-pao/LDA/N/N.hgh deleted file mode 100644 index 6dd7b3d23..000000000 --- a/pseudo-and-pao/LDA/N/N.hgh +++ /dev/null @@ -1,34 +0,0 @@ -1 3 -C 4 0.348830 -8.513771 1.228432 0.000000 0.000000 - 0.304553 9.522842 0.000000 0.000000 - 0.232677 0.000001 0.000000 0.000000 - 0.000000 0.000000 0.000000 -2 -2 0 2.0 0 -2 1 2.0 0 - -1 3 -C 4 0.31479 -6.923770 0.963600 0.000000 0.000000 - 0.30228 9.575950 0.000000 0.000000 - 0.36878 -0.009960 0.000000 0.000000 - 0.000000 0.000000 0.000000 -2 -2 0 2.0 -2 1 2.0 -# lmax -# element, Zeff, rloc and coeffs -# l=0 r0, hnn -# l=1 r1, hnn -# knn for l=1 - -# HGH PBE -Si GTH-PBE-q4 GTH-PBE - 2 2 - 0.44000000 1 -6.26928833 - 2 - 0.43563383 2 8.95174150 -2.70627082 - 3.49378060 - 0.49794218 1 2.43127673 - -# -# s, p diff --git a/pseudo-and-pao/LDA/Na/Na.hgh b/pseudo-and-pao/LDA/Na/Na.hgh deleted file mode 100644 index 1de6d6623..000000000 --- a/pseudo-and-pao/LDA/Na/Na.hgh +++ /dev/null @@ -1,31 +0,0 @@ -1 3 -Na 9 0.246328 -7.545593 1.125997 0.000000 0.000000 - 0.141251 36.556987 0.000000 0.000000 - 0.139668 -10.392083 0.000000 0.000000 - 0.000000 0.000000 0.000000 -3 -2 0 2.0 1 -2 1 6.0 1 -3 0 1.0 0 - -# lmax iexc -# element, Zeff, rloc and coeffs -# l=0 r0, hnn -# l=1 r1, hnn -# knn for l=1 -# l=2 r2, hnn -# knn for l=2 -# Number of shells -# n, l, occ per shell - -# HGH PBE -Si GTH-PBE-q4 GTH-PBE - 2 2 - 0.44000000 1 -6.26928833 - 2 - 0.43563383 2 8.95174150 -2.70627082 - 3.49378060 - 0.49794218 1 2.43127673 - -# -# s, p diff --git a/pseudo-and-pao/PBE/C/C.hgh b/pseudo-and-pao/PBE/C/C.hgh deleted file mode 100644 index 63e970246..000000000 --- a/pseudo-and-pao/PBE/C/C.hgh +++ /dev/null @@ -1,32 +0,0 @@ -0 4 -C 4 0.338471 -8.803674 1.339211 0.000000 0.000000 - 0.302576 9.622487 0.000000 0.000000 -2 -2 0 2.0 0 -2 1 2.0 0 - -1 3 -C 4 0.31479 -6.923770 0.963600 0.000000 0.000000 - 0.30228 9.575950 0.000000 0.000000 - 0.36878 -0.009960 0.000000 0.000000 - 0.000000 0.000000 0.000000 -2 -2 0 2.0 -2 1 2.0 -# lmax -# element, Zeff, rloc and coeffs -# l=0 r0, hnn -# l=1 r1, hnn -# knn for l=1 - -# HGH PBE -Si GTH-PBE-q4 GTH-PBE - 2 2 - 0.44000000 1 -6.26928833 - 2 - 0.43563383 2 8.95174150 -2.70627082 - 3.49378060 - 0.49794218 1 2.43127673 - -# -# s, p From e157d25fb2dccef8ab126a60467617a2f3a7c2fc Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 24 Jul 2024 14:55:03 +0100 Subject: [PATCH 200/249] Updates to GTH/HGH LDA parameters --- pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input | 8 +++++--- pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input | 1 - pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input | 2 ++ pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input | 5 ++++- pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input | 3 +++ pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh | 2 +- pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input | 4 +++- pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_LDA/K_q9/K.hgh | 4 ++-- pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input | 2 ++ pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input | 7 ++++--- pseudo-and-pao/GTH_LDA/Ta_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input | 2 ++ pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input | 4 +++- pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input | 2 ++ 72 files changed, 114 insertions(+), 47 deletions(-) diff --git a/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input index f77031537..38e8c05dc 100644 --- a/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Ag @@ -8,5 +9,5 @@ General.PSFormat hgh %block Ag Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.002 +Atom.dE_small_radius 0.003 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input index c03840191..4015870c0 100644 --- a/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input @@ -8,5 +8,5 @@ General.PSFormat hgh %block Ag Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.0048 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input index 2ef602872..df9226ca0 100644 --- a/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 %endblock diff --git a/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input index 16b23aefa..75fbfde6f 100644 --- a/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input @@ -8,5 +8,5 @@ General.PSFormat hgh %block As Atom.PseudopotentialFile As.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.04 +Atom.dE_small_radius 0.007 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input index 02a3db95c..ad92eedc8 100644 --- a/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Au @@ -8,5 +9,5 @@ General.PSFormat hgh %block Au Atom.PseudopotentialFile Au.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.001 +Atom.dE_small_radius 0.0018 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input index e35f43403..9c5ae791c 100644 --- a/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input @@ -8,5 +8,5 @@ General.PSFormat hgh %block Au Atom.PseudopotentialFile Au.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.010 +Atom.dE_small_radius 0.005 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input index a37d81fea..4a53df5a1 100644 --- a/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input @@ -8,5 +8,6 @@ General.PSFormat hgh %block Au Atom.PseudopotentialFile Au.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.04 Atom.Perturbative_Polarised F %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input index 8f2de1be2..78e2e6c60 100644 --- a/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input @@ -1,5 +1,7 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.SolverStep 0.01 +General.SCFMixing 0.3 %block SpeciesLabels 1 Ba @@ -22,7 +24,7 @@ Atom.BasisBlock BaBlock 6 1 1 5 2 1 # Radii for PAOs (bohr) -11.6 6.2 -11.6 -11.6 +12.0 7.6 +12.0 +12.0 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input index 686933eab..98fc171d0 100644 --- a/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -#IO.Iprint 5 %block SpeciesLabels 1 Be diff --git a/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input index c0a9edd5b..074934501 100644 --- a/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Bi @@ -8,5 +9,5 @@ General.PSFormat hgh %block Bi Atom.PseudopotentialFile Bi.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.004 +Atom.dE_small_radius 0.0020 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input index 466420aee..bb98cd566 100644 --- a/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Br Atom.PseudopotentialFile Br.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.010 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input index 281ebe3f4..5cf813405 100644 --- a/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Ca @@ -9,4 +10,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ca.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.0100 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input index 3d0de3df0..f33013f9c 100644 --- a/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input @@ -8,5 +8,5 @@ General.PSFormat hgh %block Ca Atom.PseudopotentialFile Ca.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.04 +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input index dc6be75f7..0dd8fcb01 100644 --- a/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input @@ -8,5 +8,5 @@ General.PSFormat hgh %block Cd Atom.PseudopotentialFile Cd.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.003 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input index dc6be75f7..f5bad7bbc 100644 --- a/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Cd @@ -8,5 +9,5 @@ General.PSFormat hgh %block Cd Atom.PseudopotentialFile Cd.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.002 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input index 4ea9c46cc..fee8551fe 100644 --- a/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input @@ -10,4 +10,5 @@ General.SolverStep 0.2 Atom.PseudopotentialFile Co.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_large_radius_semicore_hgh 0.0001 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input index 06789aca2..607b5ee4a 100644 --- a/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Co @@ -8,5 +9,5 @@ General.PSFormat hgh %block Co Atom.PseudopotentialFile Co.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.004 +Atom.dE_small_radius 0.005 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input index 29ab5bcd6..9106efea0 100644 --- a/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Cr.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_large_radius_semicore_hgh 0.0001 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input index 6fbc2d15e..43fd3b5c2 100644 --- a/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input @@ -8,5 +8,5 @@ General.PSFormat hgh %block Cr Atom.PseudopotentialFile Cr.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.008 +Atom.dE_small_radius 0.0055 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input index 0f5375344..36dfed0ea 100644 --- a/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input @@ -1,5 +1,8 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.SolverStep 0.05 +General.SCFMixing 0.5 +General.KBThresh 1e-6 %block SpeciesLabels 1 Cs @@ -8,5 +11,5 @@ General.PSFormat hgh %block Cs Atom.PseudopotentialFile Cs.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.02 +Atom.dE_small_radius 0.01 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input index 86c987746..cf0f86f05 100644 --- a/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Cs @@ -9,4 +10,6 @@ General.PSFormat hgh Atom.PseudopotentialFile Cs.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.010 +Atom.dE_large_radius_semicore_hgh 0.0001 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh b/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh index d4a07e951..59639e575 100644 --- a/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh +++ b/pseudo-and-pao/GTH_LDA/Cs_q9/Cs.hgh @@ -12,5 +12,5 @@ Cs 9.00 0.540000 35.234438 -3.318070 0.000000 0.000000 0.333507 -17.948259 3 5 0 2.0 1 -5 1 6.0 0 +5 1 6.0 1 6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input index bd03495f1..69e8c36a7 100644 --- a/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Cu @@ -8,5 +9,6 @@ General.PSFormat hgh %block Cu Atom.PseudopotentialFile Cu.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.003 +Atom.dE_small_radius 0.002 +Atom.dE_large_radius 0.0005 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input index 489ef0334..8788f9551 100644 --- a/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.SCFMixing 0.2 %block SpeciesLabels 1 Cu diff --git a/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input index a3d00af02..f0ca69129 100644 --- a/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-7 %block SpeciesLabels 1 Fe diff --git a/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input index 720450ea1..206d31ceb 100644 --- a/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Ga Atom.PseudopotentialFile Ga.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.04 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input index 63d703ff2..d08fa7394 100644 --- a/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Ga @@ -8,5 +9,5 @@ General.PSFormat hgh %block Ga Atom.PseudopotentialFile Ga.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.02 +Atom.dE_small_radius 0.004 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input index b83e0bf6b..de0965d5d 100644 --- a/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Ge @@ -8,5 +9,5 @@ General.PSFormat hgh %block Ge Atom.PseudopotentialFile Ge.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.04 +Atom.dE_small_radius 0.01 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input index c0667e26a..0bd3529d1 100644 --- a/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input @@ -10,5 +10,5 @@ General.SCFMixing 0.2 %block Hg Atom.PseudopotentialFile Hg.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.008 +Atom.dE_small_radius 0.004 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input index 80a9bc658..31a404de4 100644 --- a/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Hg @@ -8,5 +9,5 @@ General.PSFormat hgh %block Hg Atom.PseudopotentialFile Hg.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.002 +Atom.dE_small_radius 0.003 %endblock diff --git a/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input index 0210d2029..40ceb4a7e 100644 --- a/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 I @@ -8,5 +9,5 @@ General.PSFormat hgh %block I Atom.PseudopotentialFile I.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.04 +Atom.dE_small_radius 0.005 %endblock diff --git a/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input index 79745aedb..45889bb8a 100644 --- a/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 In @@ -8,5 +9,5 @@ General.PSFormat hgh %block In Atom.PseudopotentialFile In.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.010 +Atom.dE_small_radius 0.003 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input index 5cd5f39af..60368b996 100644 --- a/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input @@ -8,5 +8,6 @@ General.PSFormat hgh %block Ir Atom.PseudopotentialFile Ir.hgh Atom.ZetaForm com +#Atom.dE_small_radius 0.04 Atom.Perturbative_Polarised F %endblock diff --git a/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input index 4d7118b91..9deac3708 100644 --- a/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input @@ -8,5 +8,5 @@ General.PSFormat hgh %block K Atom.PseudopotentialFile K.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.03 +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_LDA/K_q9/K.hgh b/pseudo-and-pao/GTH_LDA/K_q9/K.hgh index 5a2b9d596..c15426aa5 100644 --- a/pseudo-and-pao/GTH_LDA/K_q9/K.hgh +++ b/pseudo-and-pao/GTH_LDA/K_q9/K.hgh @@ -7,6 +7,6 @@ K 9.00 0.400000 -4.989348 -0.756048 0.000000 0.000000 0.322359 5.256702 -0.396777 0.938947 3 -3 0 2.0 1 -3 1 6.0 1 +3 0 2.0 0 +3 1 6.0 0 4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input index 7bde0a787..9d1870396 100644 --- a/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Kr Atom.PseudopotentialFile Kr.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.015 %endblock diff --git a/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input index daed54d38..db0167cda 100644 --- a/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input @@ -8,5 +8,6 @@ General.PSFormat hgh %block La Atom.PseudopotentialFile La.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.04 Atom.Perturbative_Polarised F %endblock diff --git a/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input index 8febbb760..6b1a36d5e 100644 --- a/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Mo.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input index 421c4b5e0..c5d3ec005 100644 --- a/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input @@ -8,5 +8,5 @@ General.PSFormat hgh %block Mo Atom.PseudopotentialFile Mo.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.008 +Atom.dE_small_radius 0.005 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input index b73908028..1c035bcd8 100644 --- a/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Nb.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input index 50c7376f7..e77665fa7 100644 --- a/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Ni @@ -8,5 +9,5 @@ General.PSFormat hgh %block Ni Atom.PseudopotentialFile Ni.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.003 +Atom.dE_small_radius 0.005 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input index 8a586b554..a29932d6f 100644 --- a/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Os diff --git a/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input index 7d33bf3c4..818e5ddcb 100644 --- a/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Pb @@ -8,5 +9,5 @@ General.PSFormat hgh %block Pb Atom.PseudopotentialFile Pb.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.0048 +Atom.dE_small_radius 0.003 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input index 3419a04bd..61dd4ed40 100644 --- a/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-7 %block SpeciesLabels 1 Pd diff --git a/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input index 07a58d8a0..995f5836a 100644 --- a/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input @@ -9,4 +9,6 @@ General.PSFormat hgh Atom.PseudopotentialFile Pd.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 +Atom.dE_large_radius_semicore_hgh 0.00003 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input index 919a81639..0f8982a95 100644 --- a/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Po @@ -8,5 +9,5 @@ General.PSFormat hgh %block Po Atom.PseudopotentialFile Po.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.002 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input index 7db102ad3..946618fcc 100644 --- a/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Pt @@ -8,5 +9,5 @@ General.PSFormat hgh %block Pt Atom.PseudopotentialFile Pt.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.011 +Atom.dE_small_radius 0.015 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input index a633d47af..0c4996531 100644 --- a/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.SolverStep 0.02 %block SpeciesLabels 1 Rb diff --git a/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input index e2524447c..f81946427 100644 --- a/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input @@ -8,5 +8,5 @@ General.PSFormat hgh %block Re Atom.PseudopotentialFile Re.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.008 +Atom.dE_small_radius 0.005 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input index 9d13403d8..de7f751ba 100644 --- a/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Rh.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input index adc6f1d74..ae5a9bad6 100644 --- a/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input @@ -8,5 +8,5 @@ General.PSFormat hgh %block Rh Atom.PseudopotentialFile Rh.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.006 +Atom.dE_small_radius 0.004 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input index 9cc061855..4c57ea1db 100644 --- a/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Rn @@ -8,5 +9,5 @@ General.PSFormat hgh %block Rn Atom.PseudopotentialFile Rn.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.003 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input index 391fdc7ea..0c7badce1 100644 --- a/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ru.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input index f19c7b23e..92df2e3bd 100644 --- a/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input @@ -8,5 +8,5 @@ General.PSFormat hgh %block Ru Atom.PseudopotentialFile Ru.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.006 +Atom.dE_small_radius 0.004 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input index ba769a03e..d449ac2e0 100644 --- a/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Sb @@ -8,5 +9,5 @@ General.PSFormat hgh %block Sb Atom.PseudopotentialFile Sb.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.02 +Atom.dE_small_radius 0.005 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input index d5c702afb..0137d3b99 100644 --- a/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-7 %block SpeciesLabels 1 Sc diff --git a/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input index 53f9e9ea8..8dd0d7c6a 100644 --- a/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Se Atom.PseudopotentialFile Se.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.01 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input index 48d6d5478..0d9956e0c 100644 --- a/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Sn @@ -8,5 +9,5 @@ General.PSFormat hgh %block Sn Atom.PseudopotentialFile Sn.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.015 +Atom.dE_small_radius 0.005 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input index 85e0039a5..1bf7bfbff 100644 --- a/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Sr @@ -22,7 +23,7 @@ Atom.BasisBlock SrBlock 5 1 1 4 2 1 # Radii for PAOs (bohr) -10.8 5.8 -10.8 -10.8 +10.9 7.5 +10.9 +10.9 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ta_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ta_q5/Conquest_ion_input index 88ab1edb7..7bc03a800 100644 --- a/pseudo-and-pao/GTH_LDA/Ta_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ta_q5/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Ta Atom.PseudopotentialFile Ta.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input index 901ac8d20..3fa7bf501 100644 --- a/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-7 %block SpeciesLabels 1 Tc @@ -9,4 +10,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Tc.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input index a581576f6..6266fa689 100644 --- a/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Tc @@ -8,5 +9,5 @@ General.PSFormat hgh %block Tc Atom.PseudopotentialFile Tc.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.004 +Atom.dE_small_radius 0.005 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input index ab6a509b7..6c1da9e72 100644 --- a/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Te @@ -8,5 +9,5 @@ General.PSFormat hgh %block Te Atom.PseudopotentialFile Te.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.025 +Atom.dE_small_radius 0.006 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input index 95d512bbb..bf39c3891 100644 --- a/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-7 %block SpeciesLabels 1 Ti diff --git a/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input index 96986125f..cfe142342 100644 --- a/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Tl @@ -8,5 +9,5 @@ General.PSFormat hgh %block Tl Atom.PseudopotentialFile Tl.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.004 +Atom.dE_small_radius 0.0025 %endblock diff --git a/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input index 8ce78b617..794b4745b 100644 --- a/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-7 %block SpeciesLabels 1 V diff --git a/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input index fb4efcc04..32a1457dc 100644 --- a/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-7 %block SpeciesLabels 1 W @@ -8,5 +9,5 @@ General.PSFormat hgh %block W Atom.PseudopotentialFile W.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.012 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input index 7bb7ae3bd..d2388c5da 100644 --- a/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 Xe @@ -8,5 +9,5 @@ General.PSFormat hgh %block Xe Atom.PseudopotentialFile Xe.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.020 +Atom.dE_small_radius 0.006 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input index 6f711aa86..1f440dad4 100644 --- a/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input @@ -2,6 +2,7 @@ General.NumberOfSpecies 1 General.PSFormat hgh General.SCFMixing 0.25 General.SolverStep 0.02 +General.KBThresh 1e-7 %block SpeciesLabels 1 Y diff --git a/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input index e9632ff44..97fd10ac8 100644 --- a/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-7 %block SpeciesLabels 1 Zn diff --git a/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input index 4117a469d..52f4bdba3 100644 --- a/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 4e-5 %block SpeciesLabels 1 Zn @@ -8,5 +9,6 @@ General.PSFormat hgh %block Zn Atom.PseudopotentialFile Zn.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.003 +Atom.dE_large_radius 0.0005 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input index 3fbe95749..9e688d3e6 100644 --- a/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-7 %block SpeciesLabels 1 Zr @@ -9,4 +10,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Zr.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.05 %endblock From cb5194adbb4514302ce134c60bcc60b1b0d75a0a Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 24 Jul 2024 15:16:17 +0100 Subject: [PATCH 201/249] Updates to GTH PBE parameters --- .../GTH_PBE/Ag_q11/Conquest_ion_input | 7 ++--- .../GTH_PBE/Ag_q19/Conquest_ion_input | 3 +-- .../GTH_PBE/Al_q3/Conquest_ion_input | 2 -- .../GTH_PBE/Ar_q8/Conquest_ion_input | 2 -- .../GTH_PBE/As_q5/Conquest_ion_input | 5 ++-- .../GTH_PBE/Au_q11/Conquest_ion_input | 2 +- .../GTH_PBE/B_q3/Conquest_ion_input | 2 -- pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh | 4 +-- .../GTH_PBE/Ba_q10/Conquest_ion_input | 4 +-- .../GTH_PBE/Bi_q15/Conquest_ion_input | 1 + .../GTH_PBE/Bi_q5/Conquest_ion_input | 3 +-- .../GTH_PBE/Br_q7/Conquest_ion_input | 4 +-- .../GTH_PBE/C_q4/Conquest_ion_input | 2 -- pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh | 4 +-- .../GTH_PBE/Ca_q10/Conquest_ion_input | 22 ++++++++++++--- .../GTH_PBE/Cd_q12/Conquest_ion_input | 9 ++++--- .../GTH_PBE/Cl_q7/Conquest_ion_input | 2 -- .../GTH_PBE/Co_q17/Conquest_ion_input | 2 -- .../GTH_PBE/Cr_q14/Conquest_ion_input | 2 -- .../GTH_PBE/Cs_q9/Conquest_ion_input | 27 ++++++++++++++++++- pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh | 4 +-- .../GTH_PBE/Cu_q11/Conquest_ion_input | 9 ++++--- .../GTH_PBE/Cu_q19/Conquest_ion_input | 2 -- .../GTH_PBE/F_q7/Conquest_ion_input | 2 -- .../GTH_PBE/Fe_q16/Conquest_ion_input | 2 -- .../GTH_PBE/Ga_q13/Conquest_ion_input | 3 +-- .../GTH_PBE/Ga_q3/Conquest_ion_input | 5 ++-- .../GTH_PBE/Ge_q4/Conquest_ion_input | 5 ++-- .../GTH_PBE/H_q1/Conquest_ion_input | 6 +---- .../GTH_PBE/He_q2/Conquest_ion_input | 4 --- .../GTH_PBE/Hf_q12/Conquest_ion_input | 2 -- .../GTH_PBE/Hg_q12/Conquest_ion_input | 5 ++-- .../GTH_PBE/I_q7/Conquest_ion_input | 5 ++-- .../GTH_PBE/In_q13/Conquest_ion_input | 2 -- .../GTH_PBE/In_q3/Conquest_ion_input | 7 ++--- .../GTH_PBE/Ir_q17/Conquest_ion_input | 4 +-- .../GTH_PBE/Ir_q9/Conquest_ion_input | 5 ++-- .../GTH_PBE/K_q9/Conquest_ion_input | 5 +--- pseudo-and-pao/GTH_PBE/K_q9/K.hgh | 4 +-- .../GTH_PBE/Kr_q8/Conquest_ion_input | 3 +-- .../GTH_PBE/La_q11/Conquest_ion_input | 4 +-- .../GTH_PBE/Mg_q10/Conquest_ion_input | 5 +--- .../GTH_PBE/Mg_q2/Conquest_ion_input | 3 +-- .../GTH_PBE/Mn_q15/Conquest_ion_input | 3 +-- .../GTH_PBE/Mo_q14/Conquest_ion_input | 3 +-- .../GTH_PBE/Na_q1/Conquest_ion_input | 1 - .../GTH_PBE/Na_q9/Conquest_ion_input | 3 +-- .../GTH_PBE/Nb_q13/Conquest_ion_input | 2 +- .../GTH_PBE/Ne_q8/Conquest_ion_input | 1 - .../GTH_PBE/Ni_q18/Conquest_ion_input | 3 +-- .../GTH_PBE/O_q6/Conquest_ion_input | 2 -- .../GTH_PBE/Os_q16/Conquest_ion_input | 2 +- .../GTH_PBE/Os_q8/Conquest_ion_input | 4 +-- .../GTH_PBE/P_q5/Conquest_ion_input | 2 -- .../GTH_PBE/Pb_q14/Conquest_ion_input | 3 ++- .../GTH_PBE/Pb_q4/Conquest_ion_input | 4 +-- .../GTH_PBE/Pd_q10/Conquest_ion_input | 4 +-- .../GTH_PBE/Pd_q18/Conquest_ion_input | 2 +- .../GTH_PBE/Po_q6/Conquest_ion_input | 3 ++- .../GTH_PBE/Pt_q10/Conquest_ion_input | 2 +- .../GTH_PBE/Pt_q18/Conquest_ion_input | 2 +- pseudo-and-pao/GTH_PBE/README.md | 2 +- .../GTH_PBE/Rb_q9/Conquest_ion_input | 4 +-- pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh | 2 +- .../GTH_PBE/Re_q15/Conquest_ion_input | 2 +- .../GTH_PBE/Re_q7/Conquest_ion_input | 1 - .../GTH_PBE/Rh_q17/Conquest_ion_input | 3 ++- .../GTH_PBE/Rh_q9/Conquest_ion_input | 4 +-- .../GTH_PBE/Ru_q16/Conquest_ion_input | 3 ++- .../GTH_PBE/Ru_q8/Conquest_ion_input | 4 +-- .../GTH_PBE/S_q6/Conquest_ion_input | 2 -- .../GTH_PBE/Sb_q5/Conquest_ion_input | 4 +-- .../GTH_PBE/Sc_q11/Conquest_ion_input | 2 +- .../GTH_PBE/Se_q6/Conquest_ion_input | 4 +-- .../GTH_PBE/Si_q4/Conquest_ion_input | 2 -- .../GTH_PBE/Sn_q4/Conquest_ion_input | 4 +-- .../GTH_PBE/Sr_q10/Conquest_ion_input | 12 ++++----- pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh | 4 +-- .../GTH_PBE/Ta_q13/Conquest_ion_input | 2 +- .../GTH_PBE/Ta_q5/Conquest_ion_input | 2 -- .../GTH_PBE/Tc_q15/Conquest_ion_input | 2 +- .../GTH_PBE/Te_q6/Conquest_ion_input | 4 +-- .../GTH_PBE/Ti_q12/Conquest_ion_input | 2 +- .../GTH_PBE/Tl_q13/Conquest_ion_input | 2 +- .../GTH_PBE/Tl_q3/Conquest_ion_input | 2 +- .../GTH_PBE/V_q13/Conquest_ion_input | 2 +- .../GTH_PBE/W_q14/Conquest_ion_input | 2 +- .../GTH_PBE/W_q6/Conquest_ion_input | 5 ++-- .../GTH_PBE/Xe_q8/Conquest_ion_input | 4 +-- .../GTH_PBE/Y_q11/Conquest_ion_input | 4 +-- pseudo-and-pao/GTH_PBE/Y_q11/Y.hgh | 4 +-- .../GTH_PBE/Zn_q12/Conquest_ion_input | 8 ++++-- .../GTH_PBE/Zn_q20/Conquest_ion_input | 3 +-- .../GTH_PBE/Zr_q12/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh | 4 +-- 95 files changed, 169 insertions(+), 196 deletions(-) diff --git a/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input index 1845c3734..c03a75f88 100644 --- a/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input @@ -1,7 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T +General.KBThresh 1e-7 %block SpeciesLabels 1 Ag @@ -10,7 +9,5 @@ IO.PlotOutput T %block Ag Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.006 %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input index bfe9af49c..c943048b0 100644 --- a/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input @@ -10,6 +10,5 @@ General.SolverMaxIters 300 Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input index 706e1e4f3..063a17f6b 100644 --- a/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Al.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input index 64c18fae7..a892ab269 100644 --- a/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Ar.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input index a08a6e36c..ff87ac306 100644 --- a/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-6 %block SpeciesLabels 1 As @@ -8,7 +9,5 @@ General.PSFormat hgh %block As Atom.PseudopotentialFile As.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.04 +Atom.dE_small_radius 0.015 %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input index c2b69e562..ce5b030c0 100644 --- a/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-7 %block SpeciesLabels 1 Au diff --git a/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input index 9a4ebd20b..4c8b9192e 100644 --- a/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile B.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh b/pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh index c5d0615a5..b6673e5d0 100644 --- a/pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh +++ b/pseudo-and-pao/GTH_PBE/Ba_q10/Ba.hgh @@ -11,6 +11,6 @@ Ba 10.00 0.540000 24.526781 -2.468670 0.000000 0.000000 1 0.300498 -19.653795 3 -5 0 2.0 0 -5 1 6.0 0 +5 0 2.0 1 +5 1 6.0 1 6 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input index d396ba35a..e38fed797 100644 --- a/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 Ba @@ -28,7 +26,7 @@ Atom.BasisBlock BaBlock # Radii for PAOs (bohr) 4.6 5.6 -11.6 6.2 +11.6 8.2 11.6 11.6 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input index ee1486717..cbfd29813 100644 --- a/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-7 %block SpeciesLabels 1 Bi diff --git a/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input index 1e6f45177..81e023e5a 100644 --- a/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input @@ -1,7 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T +General.KBThresh 1e-5 %block SpeciesLabels 1 Bi diff --git a/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input index a3043d096..6d36db7c2 100644 --- a/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-7 %block SpeciesLabels 1 Br @@ -8,6 +9,5 @@ General.PSFormat hgh %block Br Atom.PseudopotentialFile Br.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.020 %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input index eba9529a2..db988052e 100644 --- a/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile C.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh b/pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh index 4e39a35dc..385f2de7d 100644 --- a/pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh +++ b/pseudo-and-pao/GTH_PBE/Ca_q10/Ca.hgh @@ -9,6 +9,6 @@ Ca 10.00 0.390000 -4.167072 -1.583798 0.000000 0.000000 1 0.679617 0.058068 3 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 4 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input index 59a98d32b..64af98419 100644 --- a/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T -IO.Iprint 3 %block SpeciesLabels 1 Ca @@ -11,6 +9,24 @@ IO.Iprint 3 Atom.PseudopotentialFile Ca.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock CaBlock %endblock - +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block CaBlock +# n, l, number of zetas +3 0 1 +3 1 1 +4 0 2 +4 1 1 +4 2 1 +# Radii for PAOs (bohr) +5.57 +6.70 +10.44 5.55 +10.44 +10.44 +%endblock diff --git a/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input index 81de0a845..f21094f63 100644 --- a/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input @@ -1,14 +1,17 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T +General.KBThresh 1e-6 %block SpeciesLabels 1 Cd %endblock +# We have made the equal energy shift cutoff radius approach +# the default here, as the equal radius approach leaves the +# d orbitals almost entirely identical %block Cd Atom.PseudopotentialFile Cd.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.007 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input index f9e1c2bb4..26b2ca479 100644 --- a/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Cl.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input index d416d01bf..4ea9c46cc 100644 --- a/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input @@ -1,8 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh General.SolverStep 0.2 -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 Co diff --git a/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input index 0188058fb..29ab5bcd6 100644 --- a/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 Cr diff --git a/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input index 6f9f61970..7f49fb837 100644 --- a/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input @@ -1,6 +1,11 @@ +# The basis set created by this file should be fairly reliable, +# and we recommend using it, or adapting it to make larger basis +# sets by changing the number of zeta functions and their radii +# in the BasisBlock below. At present it is a DZP size basis +# (though there are two types of polarisation orbital, l=1 and l=2) + General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Cs @@ -10,4 +15,24 @@ IO.PlotOutput T Atom.PseudopotentialFile Cs.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.PAO_N_Shells 5 +Atom.BasisBlock CsBlock +%endblock + +# Specify the number of PAOs for each n,l pair and then their radii +# The radii below are based on default CONQUEST energies for the +# valence shells +%block CsBlock +# n, l, number of zetas +5 0 1 +5 1 1 +6 0 2 +6 1 1 +5 2 1 +# Radii for PAOs (bohr) +7.4 +9.6 +13.7 9.8 +13.7 +13.7 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh b/pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh index d090809e4..4d65e0e9b 100644 --- a/pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh +++ b/pseudo-and-pao/GTH_PBE/Cs_q9/Cs.hgh @@ -11,6 +11,6 @@ Cs 9.00 0.540000 33.313317 -2.921217 0.000000 0.000000 1 0.597015 -1.550567 3 -5 0 2.0 0 -5 1 6.0 0 +5 0 2.0 1 +5 1 6.0 1 6 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Cu_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cu_q11/Conquest_ion_input index b36cd7d19..6ba6f90d3 100644 --- a/pseudo-and-pao/GTH_PBE/Cu_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Cu_q11/Conquest_ion_input @@ -1,14 +1,17 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T +General.KBThresh 1e-6 %block SpeciesLabels 1 Cu %endblock +# We have made the equal energy shift cutoff radius approach +# the default here, as the equal radius approach leaves the +# d orbitals almost entirely identical %block Cu Atom.PseudopotentialFile Cu.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.010 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input index b13215d88..8788f9551 100644 --- a/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input @@ -1,8 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh General.SCFMixing 0.2 -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 Cu diff --git a/pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input index a80ca4f46..f0148bdb2 100644 --- a/pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile F.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input index 4f0869fe7..f9a288e7d 100644 --- a/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input @@ -2,8 +2,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh General.SolverStep 0.2 General.SCFMixing 0.2 -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 Fe diff --git a/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input index f1090ec5a..d28ff4a82 100644 --- a/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 Ga @@ -10,4 +8,5 @@ IO.PlotOutput T %block Ga Atom.PseudopotentialFile Ga.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.06 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input index 49beb2379..9d3063d46 100644 --- a/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input @@ -1,7 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T -IO.Iprint 5 +General.KBThresh 1e-6 %block SpeciesLabels 1 Ga @@ -10,5 +9,5 @@ IO.Iprint 5 %block Ga Atom.PseudopotentialFile Ga.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.02 +Atom.dE_small_radius 0.0035 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input index 1b4aac7c9..b26bd1d3a 100644 --- a/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input @@ -1,7 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T +General.KBThresh 1e-7 %block SpeciesLabels 1 Ge @@ -10,5 +9,5 @@ IO.PlotOutput T %block Ge Atom.PseudopotentialFile Ge.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.04 +Atom.dE_small_radius 0.006 %endblock diff --git a/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input index 9518a5076..3d7fb16bc 100644 --- a/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -#IO.PlotOutput T -#IO.Iprint 5 %block SpeciesLabels 1 H @@ -10,7 +8,5 @@ General.PSFormat hgh %block H Atom.PseudopotentialFile H.hgh Atom.ZetaForm com -#Atom.BasisSize minimal +Atom.Perturbative_Polarised F %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input index bf57fbd63..995d4f03f 100644 --- a/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -#IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 He @@ -11,5 +9,3 @@ IO.PlotOutput T Atom.PseudopotentialFile He.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input index ef3fc4d4e..c437a8d5a 100644 --- a/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 Hf diff --git a/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input index 8d5aa3b6a..f44f15691 100644 --- a/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input @@ -2,8 +2,7 @@ General.NumberOfSpecies 1 General.PSFormat hgh General.SolverStep 0.05 General.SCFMixing 0.2 -IO.Iprint 5 -IO.PlotOutput T +General.KBThresh 1e-6 %block SpeciesLabels 1 Hg @@ -12,5 +11,5 @@ IO.PlotOutput T %block Hg Atom.PseudopotentialFile Hg.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.006 +Atom.dE_small_radius 0.009 %endblock diff --git a/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input index 0fde41897..35b2360c1 100644 --- a/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input @@ -1,7 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T +General.KBThresh 1e-6 %block SpeciesLabels 1 I @@ -10,5 +9,5 @@ IO.PlotOutput T %block I Atom.PseudopotentialFile I.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.03 +Atom.dE_small_radius 0.01 %endblock diff --git a/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input index ffe20b707..f3592fda8 100644 --- a/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 3 -IO.PlotOutput T %block SpeciesLabels 1 In diff --git a/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input index 551895d0d..4212e0600 100644 --- a/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input @@ -1,7 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T +General.KBThresh 1e-5 %block SpeciesLabels 1 In @@ -10,7 +9,5 @@ IO.PlotOutput T %block In Atom.PseudopotentialFile In.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.010 +Atom.dE_small_radius 0.004 %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input index a86c21ff9..fdf251beb 100644 --- a/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 Ir @@ -10,6 +8,6 @@ IO.PlotOutput T %block Ir Atom.PseudopotentialFile Ir.hgh Atom.ZetaForm com -#Atom.dE_small_radius 0.04 +Atom.dE_small_radius 0.05 Atom.Perturbative_Polarised F %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input index 1a2668fe7..da6949066 100644 --- a/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input @@ -1,7 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T +General.KBThresh 1e-6 %block SpeciesLabels 1 Ir @@ -10,5 +9,5 @@ IO.PlotOutput T %block Ir Atom.PseudopotentialFile Ir.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.013 %endblock diff --git a/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input index cb7529983..1abaa7246 100644 --- a/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 K @@ -11,6 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile K.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/K_q9/K.hgh b/pseudo-and-pao/GTH_PBE/K_q9/K.hgh index b2c1e5651..db985d8dc 100644 --- a/pseudo-and-pao/GTH_PBE/K_q9/K.hgh +++ b/pseudo-and-pao/GTH_PBE/K_q9/K.hgh @@ -7,6 +7,6 @@ K 9.00 0.400000 -3.363552 -1.086530 0.000000 0.000000 0.316484 7.333780 -2.460945 2.911829 3 -3 0 2.0 0 -3 1 6.0 0 +3 0 2.0 1 +3 1 6.0 1 4 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input index c5645577a..9d1870396 100644 --- a/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Kr Atom.PseudopotentialFile Kr.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.015 %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input index b3c0cd2f6..d6d35cf82 100644 --- a/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 La @@ -10,6 +8,6 @@ IO.PlotOutput T %block La Atom.PseudopotentialFile La.hgh Atom.ZetaForm com -#Atom.dE_small_radius 0.04 +Atom.dE_small_radius 0.02 Atom.Perturbative_Polarised F %endblock diff --git a/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input index 0e60a7792..0052e331c 100644 --- a/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input @@ -1,9 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -#General.SolverStep 0.2 -#General.SCFMixing 0.2 -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 Mg @@ -13,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Mg.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input index 771f26aea..33b388443 100644 --- a/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Mg Atom.PseudopotentialFile Mg.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.03 %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input index 51a5c7a49..9e41d9b5a 100644 --- a/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 Mn @@ -11,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Mn.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input index 116b1016f..e093b7025 100644 --- a/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.Iprint 5 -IO.PlotOutput T %block SpeciesLabels 1 Mo @@ -11,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Mo.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input index 6cf7a0a0d..fa3183d29 100644 --- a/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Na diff --git a/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input index 6f8aa2085..4286c4642 100644 --- a/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Na @@ -9,6 +8,6 @@ IO.PlotOutput T %block Na Atom.PseudopotentialFile Na.hgh Atom.ZetaForm com -#Atom.dE_small_radius 0.04 +Atom.dE_small_radius 0.01 Atom.Perturbative_Polarised F %endblock diff --git a/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input index eed4a790c..760141d62 100644 --- a/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Nb @@ -10,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Nb.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input index 309d94822..454b88ae6 100644 --- a/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Ne diff --git a/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input index d33e2c7fc..d75b14627 100644 --- a/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input @@ -2,8 +2,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh General.SolverStep 0.2 General.SCFMixing 0.2 -IO.PlotOutput T -IO.Iprint 5 %block SpeciesLabels 1 Ni @@ -13,4 +11,5 @@ IO.Iprint 5 Atom.PseudopotentialFile Ni.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input index 7ddfad4e1..45f14f61c 100644 --- a/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile O.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input index 110b97190..aa6d28df1 100644 --- a/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Os @@ -10,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Os.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input index ffe438362..ffb755223 100644 --- a/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-7 %block SpeciesLabels 1 Os @@ -9,5 +9,5 @@ IO.PlotOutput T %block Os Atom.PseudopotentialFile Os.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.008 +Atom.dE_small_radius 0.009 %endblock diff --git a/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input index 62a15e691..e59e5dc58 100644 --- a/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile P.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input index dfae59157..3dc1fd02e 100644 --- a/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-7 %block SpeciesLabels 1 Pb @@ -9,4 +9,5 @@ IO.PlotOutput T %block Pb Atom.PseudopotentialFile Pb.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input index 090094b4a..a9e519a2f 100644 --- a/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-5 %block SpeciesLabels 1 Pb @@ -9,5 +9,5 @@ IO.PlotOutput T %block Pb Atom.PseudopotentialFile Pb.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.0048 +Atom.dE_small_radius 0.0038 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input index 6569c34b2..bb64f6f22 100644 --- a/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-6 %block SpeciesLabels 1 Pd @@ -9,5 +9,5 @@ IO.PlotOutput T %block Pd Atom.PseudopotentialFile Pd.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.005 +Atom.dE_small_radius 0.009 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input index bbaadcecb..c68a2f827 100644 --- a/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Pd @@ -10,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Pd.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input index cfad98da7..1473d8672 100644 --- a/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-6 %block SpeciesLabels 1 Po @@ -10,4 +10,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Po.hgh Atom.ZetaForm com Atom.dE_small_radius 0.002 +Atom.dE_large_radius_semicore_hgh 1e-5 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input index c98c50cb7..2614942e5 100644 --- a/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-7 %block SpeciesLabels 1 Pt diff --git a/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input index 405ca0a48..1d53932b7 100644 --- a/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Pt @@ -10,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Pt.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_PBE/README.md b/pseudo-and-pao/GTH_PBE/README.md index c3890a533..6556cf51b 100644 --- a/pseudo-and-pao/GTH_PBE/README.md +++ b/pseudo-and-pao/GTH_PBE/README.md @@ -1,6 +1,6 @@ This directory contains GTH/HGH pseudopotentials for the PBE XC functional based on the data distributed with CP2K (which in turn tabulates the results in -Phys. Rev. B 54, 1703 (1996), Phys. Rev. B 58, 3641 (1998) and Theor. Chem. Acc. 114, 145 (2005) +Phys. Rev. B 54, 1703 (1996), Phys. Rev. B 58, 3641 (1998) and Theor. Chem. Acc. 114, 145 (2005)). Note that these are not tested by the CONQUEST developers, and should be treated with care. In particular, PAO generation is at present in beta phase. diff --git a/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input index 319971536..7f708d999 100644 --- a/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Rb @@ -27,8 +26,7 @@ Atom.BasisBlock RbBlock # Radii for PAOs (bohr) 4.5 5.5 -12.7 6.4 +12.7 8.4 12.7 12.7 %endblock - diff --git a/pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh b/pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh index d7419c868..9ee9d1012 100644 --- a/pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh +++ b/pseudo-and-pao/GTH_PBE/Rb_q9/Rb.hgh @@ -9,6 +9,6 @@ Rb 9.00 0.490000 5.669086 -0.811627 0.000000 0.000000 1 0.541797 0.345666 3 -4 0 2.0 0 +4 0 2.0 1 4 1 6.0 0 5 0 1.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input index 414708c2d..801684d61 100644 --- a/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Re @@ -10,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Re.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input index 95217a34c..e2524447c 100644 --- a/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Re diff --git a/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input index b06199311..93aa5eb6b 100644 --- a/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-7 %block SpeciesLabels 1 Rh @@ -10,4 +10,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Rh.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input index 213ac59ce..291fe3e48 100644 --- a/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-6 %block SpeciesLabels 1 Rh @@ -9,5 +9,5 @@ IO.PlotOutput T %block Rh Atom.PseudopotentialFile Rh.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.006 +Atom.dE_small_radius 0.009 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input index c0e43bfd6..55799f02a 100644 --- a/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-7 %block SpeciesLabels 1 Ru @@ -10,4 +10,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Ru.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input index af74a3111..f99c55a31 100644 --- a/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-6 %block SpeciesLabels 1 Ru @@ -9,5 +9,5 @@ IO.PlotOutput T %block Ru Atom.PseudopotentialFile Ru.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.006 +Atom.dE_small_radius 0.015 %endblock diff --git a/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input index 6078a51be..ee1a843ff 100644 --- a/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile S.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input index e2a0d1373..5c463d576 100644 --- a/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-5 %block SpeciesLabels 1 Sb @@ -9,5 +9,5 @@ IO.PlotOutput T %block Sb Atom.PseudopotentialFile Sb.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.02 +Atom.dE_small_radius 0.008 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input index 589eff3fd..38044c123 100644 --- a/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Sc @@ -10,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Sc.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input index 4d502c645..1bea36b9e 100644 --- a/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input @@ -1,5 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh +General.KBThresh 1e-7 %block SpeciesLabels 1 Se @@ -8,6 +9,5 @@ General.PSFormat hgh %block Se Atom.PseudopotentialFile Se.hgh Atom.ZetaForm com +Atom.dE_small_radius 0.015 %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input index 20431e9b6..2c5c2cebf 100644 --- a/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input @@ -9,5 +9,3 @@ General.PSFormat hgh Atom.PseudopotentialFile Si.hgh Atom.ZetaForm com %endblock - - diff --git a/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input index 9f923d68e..82c7dadd9 100644 --- a/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-5 %block SpeciesLabels 1 Sn @@ -9,5 +9,5 @@ IO.PlotOutput T %block Sn Atom.PseudopotentialFile Sn.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.015 +Atom.dE_small_radius 0.007 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input index 8b5a86380..8a27498ed 100644 --- a/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Sr @@ -25,10 +24,9 @@ Atom.BasisBlock SrBlock 5 1 1 4 2 1 # Radii for PAOs (bohr) -4.1 -4.9 -10.8 5.8 -10.8 -10.8 +6.1 +7.5 +10.97 7.3 +10.97 +10.97 %endblock - diff --git a/pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh b/pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh index 7fa4eb251..0bf089a3c 100644 --- a/pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh +++ b/pseudo-and-pao/GTH_PBE/Sr_q10/Sr.hgh @@ -9,6 +9,6 @@ Sr 10.00 0.480000 6.810950 -1.196110 0.000000 0.000000 1 0.521089 0.360539 3 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input index 28b755109..c6a3f8037 100644 --- a/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Ta @@ -10,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Ta.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.02 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input index 48101bee2..a7e99441d 100644 --- a/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T -IO.Iprint 5 %block SpeciesLabels 1 Ta diff --git a/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input index 8319fd2a4..2c98e5ccf 100644 --- a/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Tc @@ -10,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Tc.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input index ca9fef07f..c0e1be22d 100644 --- a/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-5 %block SpeciesLabels 1 Te @@ -9,5 +9,5 @@ IO.PlotOutput T %block Te Atom.PseudopotentialFile Te.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.025 +Atom.dE_small_radius 0.013 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input index edde3d15c..ec1786cc8 100644 --- a/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 Ti @@ -10,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Ti.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input index 8cf99f5db..9ec02cdc5 100644 --- a/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-7 %block SpeciesLabels 1 Tl diff --git a/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input index 1c91f15a6..187e62341 100644 --- a/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-5 %block SpeciesLabels 1 Tl diff --git a/pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input index fe63e10e4..eb437e9e7 100644 --- a/pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 V @@ -10,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile V.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 %endblock diff --git a/pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input index 35223634a..7dc5384ed 100644 --- a/pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 W @@ -10,4 +9,5 @@ IO.PlotOutput T Atom.PseudopotentialFile W.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.03 %endblock diff --git a/pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input index a3afa15ee..9f8fb95a1 100644 --- a/pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input @@ -1,7 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T -IO.Iprint 1 +General.KBThresh 1e-7 %block SpeciesLabels 1 W @@ -10,5 +9,5 @@ IO.Iprint 1 %block W Atom.PseudopotentialFile W.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.012 +Atom.dE_small_radius 0.014 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input index 379d14f4c..9fca95b99 100644 --- a/pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-6 %block SpeciesLabels 1 Xe @@ -9,5 +9,5 @@ IO.PlotOutput T %block Xe Atom.PseudopotentialFile Xe.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.020 +Atom.dE_small_radius 0.010 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input index dfefe0514..2666d1ee6 100644 --- a/pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input @@ -1,7 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T -#IO.Iprint 5 +General.KBThresh 1e-7 %block SpeciesLabels 1 Y @@ -11,4 +10,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Y.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Y_q11/Y.hgh b/pseudo-and-pao/GTH_PBE/Y_q11/Y.hgh index d86ad2a9e..670f9e558 100644 --- a/pseudo-and-pao/GTH_PBE/Y_q11/Y.hgh +++ b/pseudo-and-pao/GTH_PBE/Y_q11/Y.hgh @@ -10,7 +10,7 @@ Y 11.00 0.475000 12.167769 -2.328551 0.000000 0.000000 0.450456 1.187490 -1.318673 1.495235 4 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 4 2 1.0 0 5 0 2.0 0 diff --git a/pseudo-and-pao/GTH_PBE/Zn_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Zn_q12/Conquest_ion_input index a880b0b91..70e3e5b2c 100644 --- a/pseudo-and-pao/GTH_PBE/Zn_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Zn_q12/Conquest_ion_input @@ -1,13 +1,17 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-6 %block SpeciesLabels 1 Zn %endblock +# We have made the equal energy shift cutoff radius approach +# the default here, as the equal radius approach leaves the +# d orbitals almost entirely identical %block Zn Atom.PseudopotentialFile Zn.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.004 +Atom.dE_small_radius 0.006 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input index 8b8d67be8..aa1c344f3 100644 --- a/pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input @@ -1,7 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T -IO.Iprint 5 %block SpeciesLabels 1 Zn @@ -11,4 +9,5 @@ IO.Iprint 5 Atom.PseudopotentialFile Zn.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input index 28b229ec2..9ab37ec47 100644 --- a/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input @@ -1,6 +1,6 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T +General.KBThresh 1e-7 %block SpeciesLabels 1 Zr @@ -10,4 +10,5 @@ IO.PlotOutput T Atom.PseudopotentialFile Zr.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.dE_small_radius 0.04 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh b/pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh index 964b37a6b..a34b05779 100644 --- a/pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh +++ b/pseudo-and-pao/GTH_PBE/Zr_q12/Zr.hgh @@ -10,7 +10,7 @@ Zr 12.00 0.470000 7.796057 -1.893210 0.000000 0.000000 0.581245 0.027811 0.276862 -0.313932 4 -4 0 2.0 0 -4 1 6.0 0 +4 0 2.0 1 +4 1 6.0 1 4 2 2.0 0 5 0 2.0 0 From aab7786be2ea710fd0cad9807ad11be3b7d72b68 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 24 Jul 2024 15:28:20 +0100 Subject: [PATCH 202/249] Added input files for partial core corrections --- pseudo-and-pao/GTH_PBE_PCC/Al_q3/Al.hgh | 11 +++++++++++ .../GTH_PBE_PCC/Al_q3/Conquest_ion_input | 13 +++++++++++++ pseudo-and-pao/GTH_PBE_PCC/B_q3/B.hgh | 10 ++++++++++ pseudo-and-pao/GTH_PBE_PCC/B_q3/Conquest_ion_input | 13 +++++++++++++ pseudo-and-pao/GTH_PBE_PCC/C_q4/C.hgh | 10 ++++++++++ pseudo-and-pao/GTH_PBE_PCC/C_q4/Conquest_ion_input | 12 ++++++++++++ pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Cl.hgh | 11 +++++++++++ .../GTH_PBE_PCC/Cl_q7/Conquest_ion_input | 13 +++++++++++++ pseudo-and-pao/GTH_PBE_PCC/F_q7/Conquest_ion_input | 14 ++++++++++++++ pseudo-and-pao/GTH_PBE_PCC/F_q7/F.hgh | 10 ++++++++++ pseudo-and-pao/GTH_PBE_PCC/N_q5/Conquest_ion_input | 13 +++++++++++++ pseudo-and-pao/GTH_PBE_PCC/N_q5/N.hgh | 10 ++++++++++ pseudo-and-pao/GTH_PBE_PCC/O_q6/Conquest_ion_input | 13 +++++++++++++ pseudo-and-pao/GTH_PBE_PCC/O_q6/O.hgh | 10 ++++++++++ pseudo-and-pao/GTH_PBE_PCC/P_q5/Conquest_ion_input | 13 +++++++++++++ pseudo-and-pao/GTH_PBE_PCC/P_q5/P.hgh | 11 +++++++++++ pseudo-and-pao/GTH_PBE_PCC/README.md | 8 ++++++++ pseudo-and-pao/GTH_PBE_PCC/S_q6/Conquest_ion_input | 13 +++++++++++++ pseudo-and-pao/GTH_PBE_PCC/S_q6/S.hgh | 11 +++++++++++ .../GTH_PBE_PCC/Si_q4/Conquest_ion_input | 11 +++++++++++ pseudo-and-pao/GTH_PBE_PCC/Si_q4/Si.hgh | 11 +++++++++++ 21 files changed, 241 insertions(+) create mode 100644 pseudo-and-pao/GTH_PBE_PCC/Al_q3/Al.hgh create mode 100644 pseudo-and-pao/GTH_PBE_PCC/Al_q3/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE_PCC/B_q3/B.hgh create mode 100644 pseudo-and-pao/GTH_PBE_PCC/B_q3/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE_PCC/C_q4/C.hgh create mode 100644 pseudo-and-pao/GTH_PBE_PCC/C_q4/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Cl.hgh create mode 100644 pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE_PCC/F_q7/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE_PCC/F_q7/F.hgh create mode 100644 pseudo-and-pao/GTH_PBE_PCC/N_q5/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE_PCC/N_q5/N.hgh create mode 100644 pseudo-and-pao/GTH_PBE_PCC/O_q6/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE_PCC/O_q6/O.hgh create mode 100644 pseudo-and-pao/GTH_PBE_PCC/P_q5/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE_PCC/P_q5/P.hgh create mode 100644 pseudo-and-pao/GTH_PBE_PCC/README.md create mode 100644 pseudo-and-pao/GTH_PBE_PCC/S_q6/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE_PCC/S_q6/S.hgh create mode 100644 pseudo-and-pao/GTH_PBE_PCC/Si_q4/Conquest_ion_input create mode 100644 pseudo-and-pao/GTH_PBE_PCC/Si_q4/Si.hgh diff --git a/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Al.hgh b/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Al.hgh new file mode 100644 index 000000000..55bccbc40 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Al.hgh @@ -0,0 +1,11 @@ +1 4 +Al 3.00 0.350000 -1.204041 -2.148488 0.000000 0.000000 +2 + 0.468459 2.692619 0.000000 + 2.154251 +1 + 0.546974 2.138039 +2 +3 0 2.0 0 +3 1 1.0 0 + 0.487749 1 26.666116 diff --git a/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Conquest_ion_input new file mode 100644 index 000000000..706e1e4f3 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Al +%endblock + +%block Al +Atom.PseudopotentialFile Al.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE_PCC/B_q3/B.hgh b/pseudo-and-pao/GTH_PBE_PCC/B_q3/B.hgh new file mode 100644 index 000000000..dbb3615b7 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/B_q3/B.hgh @@ -0,0 +1,10 @@ +1 4 +B 3.00 0.432500 -4.268532 0.599513 0.000000 0.000000 +1 + 0.371472 6.301641 +0 + 0.300000 +2 +2 0 2.0 0 +2 1 1.0 0 + 0.333523 1 18.651988 diff --git a/pseudo-and-pao/GTH_PBE_PCC/B_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/B_q3/Conquest_ion_input new file mode 100644 index 000000000..9a4ebd20b --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/B_q3/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 B +%endblock + +%block B +Atom.PseudopotentialFile B.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE_PCC/C_q4/C.hgh b/pseudo-and-pao/GTH_PBE_PCC/C_q4/C.hgh new file mode 100644 index 000000000..2444ae0e1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/C_q4/C.hgh @@ -0,0 +1,10 @@ +1 4 +C 4.00 0.314787 -6.923770 0.963597 0.000000 0.000000 +1 + 0.302284 9.575954 +1 + 0.368783 -0.009964 +2 +2 0 2.0 0 +2 1 2.0 0 + 0.274399 1 58.705835 diff --git a/pseudo-and-pao/GTH_PBE_PCC/C_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/C_q4/Conquest_ion_input new file mode 100644 index 000000000..fe7f1e39a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/C_q4/Conquest_ion_input @@ -0,0 +1,12 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +#IO.PlotOutput T + +%block SpeciesLabels +1 C +%endblock + +%block C +Atom.PseudopotentialFile C.hgh +Atom.ZetaForm com +%endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Cl.hgh b/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Cl.hgh new file mode 100644 index 000000000..de51ef644 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Cl.hgh @@ -0,0 +1,11 @@ +1 4 +Cl 7.00 0.320000 -0.274483 0.000000 0.000000 0.000000 +2 + 0.326591 4.203357 0.000000 + 4.556517 +1 + 0.367569 4.229078 +2 +3 0 2.0 0 +3 1 5.0 0 + 0.421478 1 31.249017 diff --git a/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Conquest_ion_input new file mode 100644 index 000000000..f9e1c2bb4 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Cl +%endblock + +%block Cl +Atom.PseudopotentialFile Cl.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE_PCC/F_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/F_q7/Conquest_ion_input new file mode 100644 index 000000000..2878d9c3e --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/F_q7/Conquest_ion_input @@ -0,0 +1,14 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh +IO.PlotOutput T + +%block SpeciesLabels +1 F +%endblock + +%block F +Atom.PseudopotentialFile F.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE_PCC/F_q7/F.hgh b/pseudo-and-pao/GTH_PBE_PCC/F_q7/F.hgh new file mode 100644 index 000000000..98f0059e5 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/F_q7/F.hgh @@ -0,0 +1,10 @@ +1 4 +F 7.00 0.206103 -19.867165 2.793089 0.000000 0.000000 +1 + 0.195181 23.470473 +0 + 0.300000 +2 +2 0 2.0 0 +2 1 5.0 0 + 0.171543 1 193.635582 diff --git a/pseudo-and-pao/GTH_PBE_PCC/N_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/N_q5/Conquest_ion_input new file mode 100644 index 000000000..27e83ecda --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/N_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 N +%endblock + +%block N +Atom.PseudopotentialFile N.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE_PCC/N_q5/N.hgh b/pseudo-and-pao/GTH_PBE_PCC/N_q5/N.hgh new file mode 100644 index 000000000..73bb0c72a --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/N_q5/N.hgh @@ -0,0 +1,10 @@ +1 4 +N 5.00 0.241796 -10.043285 1.397190 0.000000 0.000000 +1 + 0.256966 12.968017 +1 + 0.156855 -0.734530 +2 +2 0 2.0 0 +2 1 3.0 0 + 0.246115 1 70.686838 diff --git a/pseudo-and-pao/GTH_PBE_PCC/O_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/O_q6/Conquest_ion_input new file mode 100644 index 000000000..7ddfad4e1 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/O_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 O +%endblock + +%block O +Atom.PseudopotentialFile O.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE_PCC/O_q6/O.hgh b/pseudo-and-pao/GTH_PBE_PCC/O_q6/O.hgh new file mode 100644 index 000000000..ba2d7e237 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/O_q6/O.hgh @@ -0,0 +1,10 @@ +1 4 +O 6.00 0.260999 -14.151806 1.978295 0.000000 0.000000 +1 + 0.223083 18.371814 +1 + 0.268441 0.100036 +2 +2 0 2.0 0 +2 1 4.0 0 + 0.252338 1 44.010987 diff --git a/pseudo-and-pao/GTH_PBE_PCC/P_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/P_q5/Conquest_ion_input new file mode 100644 index 000000000..62a15e691 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/P_q5/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 P +%endblock + +%block P +Atom.PseudopotentialFile P.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE_PCC/P_q5/P.hgh b/pseudo-and-pao/GTH_PBE_PCC/P_q5/P.hgh new file mode 100644 index 000000000..43963ecf3 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/P_q5/P.hgh @@ -0,0 +1,11 @@ +1 4 +P 5.00 0.340000 -1.622583 -0.724121 0.000000 0.000000 +2 + 0.382089 3.477535 -0.012666 + 3.474614 +1 + 0.434110 3.378593 +2 +3 0 2.0 0 +3 1 3.0 0 + 0.398676 1 57.502259 diff --git a/pseudo-and-pao/GTH_PBE_PCC/README.md b/pseudo-and-pao/GTH_PBE_PCC/README.md new file mode 100644 index 000000000..bea7b9ca9 --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/README.md @@ -0,0 +1,8 @@ +This directory contains GTH/HGH pseudopotentials for the PBE XC functional +with partial core corrections (also known as non-linear core corrections) +based on the data distributed with CP2K (which in turn tabulates the results +in Phys. Rev. B 54, 1703 (1996), Phys. Rev. B 58, 3641 (1998), Theor. Chem. +Acc. 114, 145 (2005) and J. Chem. Phys. 138, 104109 (2013)). + +Note that these are not tested by the CONQUEST developers, and should be treated +with care. In particular, PAO generation is at present in beta phase. diff --git a/pseudo-and-pao/GTH_PBE_PCC/S_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/S_q6/Conquest_ion_input new file mode 100644 index 000000000..6078a51be --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/S_q6/Conquest_ion_input @@ -0,0 +1,13 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 S +%endblock + +%block S +Atom.PseudopotentialFile S.hgh +Atom.ZetaForm com +%endblock + + diff --git a/pseudo-and-pao/GTH_PBE_PCC/S_q6/S.hgh b/pseudo-and-pao/GTH_PBE_PCC/S_q6/S.hgh new file mode 100644 index 000000000..34a75398f --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/S_q6/S.hgh @@ -0,0 +1,11 @@ +1 4 +S 6.00 0.330000 1.490428 -0.733139 0.000000 0.000000 +2 + 0.370457 6.186048 0.000000 + 2.577608 +1 + 0.397724 3.891133 +2 +3 0 2.0 0 +3 1 4.0 0 + 0.386218 1 79.635998 diff --git a/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Conquest_ion_input new file mode 100644 index 000000000..2c5c2cebf --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Conquest_ion_input @@ -0,0 +1,11 @@ +General.NumberOfSpecies 1 +General.PSFormat hgh + +%block SpeciesLabels +1 Si +%endblock + +%block Si +Atom.PseudopotentialFile Si.hgh +Atom.ZetaForm com +%endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Si.hgh b/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Si.hgh new file mode 100644 index 000000000..348a0e54c --- /dev/null +++ b/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Si.hgh @@ -0,0 +1,11 @@ +1 4 +Si 4.00 0.330000 -0.078460 -0.793782 0.000000 0.000000 +2 + 0.421795 2.873922 0.025588 + 2.594581 +1 + 0.488003 2.479628 +2 +3 0 2.0 0 +3 1 2.0 0 + 0.442792 1 38.177656 From 595bd4b83419e0353c8183a42072dbf995a05b22 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 24 Jul 2024 15:35:05 +0100 Subject: [PATCH 203/249] Tweak to note that Ba_q2 and Ta_q5 should not be used --- pseudo-and-pao/GTH_LDA/{Ba_q2 => DO_NOT_USE_Ba_q2}/Ba.hgh | 0 .../GTH_LDA/{Ba_q2 => DO_NOT_USE_Ba_q2}/Conquest_ion_input | 0 .../GTH_LDA/{Ta_q5 => DO_NOT_USE_Ta_q5}/Conquest_ion_input | 0 pseudo-and-pao/GTH_LDA/{Ta_q5 => DO_NOT_USE_Ta_q5}/Ta.hgh | 0 pseudo-and-pao/GTH_LDA/README.md | 3 +++ 5 files changed, 3 insertions(+) rename pseudo-and-pao/GTH_LDA/{Ba_q2 => DO_NOT_USE_Ba_q2}/Ba.hgh (100%) rename pseudo-and-pao/GTH_LDA/{Ba_q2 => DO_NOT_USE_Ba_q2}/Conquest_ion_input (100%) rename pseudo-and-pao/GTH_LDA/{Ta_q5 => DO_NOT_USE_Ta_q5}/Conquest_ion_input (100%) rename pseudo-and-pao/GTH_LDA/{Ta_q5 => DO_NOT_USE_Ta_q5}/Ta.hgh (100%) diff --git a/pseudo-and-pao/GTH_LDA/Ba_q2/Ba.hgh b/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ba_q2/Ba.hgh similarity index 100% rename from pseudo-and-pao/GTH_LDA/Ba_q2/Ba.hgh rename to pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ba_q2/Ba.hgh diff --git a/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ba_q2/Conquest_ion_input similarity index 100% rename from pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input rename to pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ba_q2/Conquest_ion_input diff --git a/pseudo-and-pao/GTH_LDA/Ta_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Conquest_ion_input similarity index 100% rename from pseudo-and-pao/GTH_LDA/Ta_q5/Conquest_ion_input rename to pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Conquest_ion_input diff --git a/pseudo-and-pao/GTH_LDA/Ta_q5/Ta.hgh b/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Ta.hgh similarity index 100% rename from pseudo-and-pao/GTH_LDA/Ta_q5/Ta.hgh rename to pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Ta.hgh diff --git a/pseudo-and-pao/GTH_LDA/README.md b/pseudo-and-pao/GTH_LDA/README.md index 07d55dfa9..94092fc36 100644 --- a/pseudo-and-pao/GTH_LDA/README.md +++ b/pseudo-and-pao/GTH_LDA/README.md @@ -4,3 +4,6 @@ Phys. Rev. B 54, 1703 (1996), Phys. Rev. B 58, 3641 (1998) and Theor. Chem. Acc. Note that these are not tested by the CONQUEST developers, and should be treated with care. In particular, PAO generation is at present in beta phase. + +Please note that at present you should not use the Ba_q2 or Ta_q5 directories +(the PAO solver does not converge for these two configurations). From 2e811ac76017b0d8d926701d73d6bc97e9e4e65c Mon Sep 17 00:00:00 2001 From: Augustin Lu <59640670+AugustinLu@users.noreply.github.com> Date: Tue, 6 Aug 2024 14:42:18 +0900 Subject: [PATCH 204/249] Add instructions for installation on Ubuntu. --- docs/installing.rst | 98 +++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 98 insertions(+) diff --git a/docs/installing.rst b/docs/installing.rst index c1b035ed2..eb3cd5bb2 100644 --- a/docs/installing.rst +++ b/docs/installing.rst @@ -114,5 +114,103 @@ The build can be customized by adding options to the `Spack spec `_ ``conquest``. The CONQUEST package includes variants for OpenMP support and different matrix multiplication kernels; more details can be found in the `Spack CONQUEST package `_. +Installing on Ubuntu +----------- + +CONQUEST can be compiled on Ubuntu after installing the required packages. The below instructions are given for Ubuntu 22.04 LTS and Ubuntu 24.04 LTS. +The source files will be downloaded into the ``${USER}/local/src`` directory. The ${USER} variable will be automatically replaced by the current username. + +Install needed packages +~~~~~~~~~~~~~~~~ + +.. code-block:: bash + + sudo apt update + sudo apt upgrade + + sudo apt install -y build-essential # GCC and other tools for software development + sudo apt install -y openmpi-bin libopenmpi-dev # MPI + sudo apt install -y libfftw3-dev # FFT + sudo apt install -y libblas-dev liblapack-dev libscalapack-openmpi-dev # Linear algebra + +Install libxc +~~~~~~~~~~~~~~~~~~~ + +.. code-block:: bash + + cd $HOME && mkdir local + cd $HOME/local && mkdir src && cd src + + cd $HOME/local/src + wget https://gitlab.com/libxc/libxc/-/archive/6.2.2/libxc-6.2.2.tar.bz2 -O libxc.tar.bz2 + tar -xf libxc.tar.bz2 + cd libxc-6.2.2 && autoreconf -i && ./configure --prefix=$HOME/local + make + make check && make install + +Download CONQUEST +~~~~~~~~~~~~~~~~~~ + +.. code-block:: bash + + cd $HOME/local/src + git clone https://github.com/OrderN/CONQUEST-release.git conquest_master + cd conquest_master/src + +Prepare makefile +~~~~~~~~~~~~~~~~~~~ + +.. code-block:: bash + + # Prepare system.make file for Ubuntu. + cat > system/system.make << EOF + + # Set compilers + FC=mpif90 + F77=mpif77 + + # Linking flags + LINKFLAGS= -L\${HOME}/local/lib -L/usr/local/lib -fopenmp + ARFLAGS= + + # Compilation flags + # NB for gcc10 you need to add -fallow-argument-mismatch + COMPFLAGS= -O3 \$(XC_COMPFLAGS) -fallow-argument-mismatch + COMPFLAGS_F77= \$(COMPFLAGS) + + # Set BLAS and LAPACK libraries + # Generic + BLAS= -llapack -lblas + + # Full library call; remove scalapack if using dummy diag module + LIBS= \$(FFT_LIB) \$(XC_LIB) -lscalapack-openmpi \$(BLAS) + + # LibXC compatibility (LibXC below) or Conquest XC library + + # LibXC compatibility + # Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) + XC_LIBRARY = LibXC_v5 + XC_LIB = -lxcf90 -lxc + XC_COMPFLAGS = -I\${HOME}/local/include -I/usr/local/include + + # Set FFT library + FFT_LIB=-lfftw3 + FFT_OBJ=fft_fftw3.o + + # Matrix multiplication kernel type + MULT_KERN = default + # Use dummy DiagModule or not + DIAG_DUMMY = + + EOF + +Compile CONQUEST +~~~~~~~~~~~~~~~ + +.. code-block:: bash + + + dos2unix ./makedeps # For Windows Subsystem for Linux (WSL), there may be some incompatibilities thus file conversion is recommended. + make # Or make -j`nproc` for parallel compilation using all available cores Go to :ref:`top ` From f61831479eab066d8990bdfc2191cbd332bcd535 Mon Sep 17 00:00:00 2001 From: ayakon Date: Tue, 3 Sep 2024 18:01:28 +0900 Subject: [PATCH 205/249] matSatomf and matKatomf are used for Mulliken analysis both for primitive PAOs and MSSFs in sub:get_atomic_charge modified: SelfCon_module.f90 --- src/SelfCon_module.f90 | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/src/SelfCon_module.f90 b/src/SelfCon_module.f90 index ca9bfbbda..f78558a19 100644 --- a/src/SelfCon_module.f90 +++ b/src/SelfCon_module.f90 @@ -1764,6 +1764,10 @@ end subroutine get_new_rho !! - Introduced spin-up/down atomic charge !! 2019/11/21 10:51 dave !! - Tweak to use gsum for 2D array for charge + !! 2024/09/03 18:00 nakata + !! - changed matS and matK to matSatomf and MatKatomf for MSSFs + !! (so Srange is changed to aSa_range), + !! then spin_SF is no longer used, because matSatomf is not spin-dependent subroutine get_atomic_charge() use datatypes @@ -1771,8 +1775,8 @@ subroutine get_atomic_charge() use global_module, only: ni_in_cell, area_SC, nspin, spin_factor, & flag_SpinDependentSF use primary_module, only: bundle - use matrix_data, only: Srange - use mult_module, only: matK, matS, atom_trace, matrix_sum, & + use matrix_data, only: aSa_range + use mult_module, only: matKatomf, matSatomf, atom_trace, matrix_sum, & allocate_temp_matrix, free_temp_matrix use atoms, only: atoms_on_node use GenComms, only: gsum, inode, ionode, cq_abort @@ -1782,7 +1786,7 @@ subroutine get_atomic_charge() implicit none ! Local variables - integer :: chun, stat, n,l, glob_ind, spin, spin_SF + integer :: chun, stat, n,l, glob_ind, spin integer, dimension(nspin) :: temp_mat real(double), dimension(:,:), allocatable :: charge, node_charge @@ -1803,12 +1807,10 @@ subroutine get_atomic_charge() ! automatically called on each node node_charge = zero charge = zero - spin_SF = 1 do spin = 1, nspin - if (flag_SpinDependentSF) spin_SF = spin - temp_mat(spin) = allocate_temp_matrix(Srange, 0) - call matrix_sum(zero, temp_mat(spin), one, matK(spin)) - call atom_trace(temp_mat(spin), matS(spin_SF), l, node_charge(:,spin)) + temp_mat(spin) = allocate_temp_matrix(aSa_range, 0) + call matrix_sum(zero, temp_mat(spin), one, matKatomf(spin)) + call atom_trace(temp_mat(spin), matSatomf, l, node_charge(:,spin)) ! sum from the node_charge into the total charge array do n = 1, l glob_ind = atoms_on_node(n, inode) From 682f1f555fcc021ec2f935b078cdfedff0aa36bd Mon Sep 17 00:00:00 2001 From: Augustin Lu <59640670+AugustinLu@users.noreply.github.com> Date: Wed, 4 Sep 2024 12:10:42 +0900 Subject: [PATCH 206/249] Add location of executable after compilation on Ubuntu. --- docs/installing.rst | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/docs/installing.rst b/docs/installing.rst index eb3cd5bb2..38f8cdc81 100644 --- a/docs/installing.rst +++ b/docs/installing.rst @@ -119,6 +119,7 @@ Installing on Ubuntu CONQUEST can be compiled on Ubuntu after installing the required packages. The below instructions are given for Ubuntu 22.04 LTS and Ubuntu 24.04 LTS. The source files will be downloaded into the ``${USER}/local/src`` directory. The ${USER} variable will be automatically replaced by the current username. +If compilation is successful, the executable file can be found in ``${USER}/local/src/conquest_master/bin``. Install needed packages ~~~~~~~~~~~~~~~~ @@ -128,7 +129,7 @@ Install needed packages sudo apt update sudo apt upgrade - sudo apt install -y build-essential # GCC and other tools for software development + sudo apt install -y build-essential libtool # GCC and other tools for software development sudo apt install -y openmpi-bin libopenmpi-dev # MPI sudo apt install -y libfftw3-dev # FFT sudo apt install -y libblas-dev liblapack-dev libscalapack-openmpi-dev # Linear algebra From 0ae802796fcba5a051baeb508e56b0f988a826c0 Mon Sep 17 00:00:00 2001 From: Tsuyoshi Miyazaki Date: Wed, 4 Sep 2024 22:26:39 +0900 Subject: [PATCH 207/249] Subroutine write_Rij_MatrixElements is added to store_matrix_module.f90 Subroutine write_Rij_MatrixElements is added to print out the distance Rij and matX_i,alpha,j,beta. I have not put the calling part yet, but call write_Rij_MatrixElements('K',matK,Hrange,n_matrix=nspin,index=10) will generate the file "Kmatrix_plot.i10.p000000". (You can omit "index=10", then the default value of index = 00) --- src/store_matrix_module.f90 | 132 ++++++++++++++++++++++++++++++++++++ 1 file changed, 132 insertions(+) diff --git a/src/store_matrix_module.f90 b/src/store_matrix_module.f90 index 1bf28dd34..811998d00 100644 --- a/src/store_matrix_module.f90 +++ b/src/store_matrix_module.f90 @@ -1549,4 +1549,136 @@ subroutine dump_XL() return end subroutine dump_XL !!*** + + ! ----------------------------------------------------------------------- + ! Subroutine write_Rij_MatrixElements + ! ----------------------------------------------------------------------- + + !!****f* store_matrix/write_Rij_MatrixElements * + !! + !! NAME + !! write_Rij_MatrixElements : made from dump_matrix2 + !! USAGE + !! call write_Rij_MatrixElements('K',matK,Hrange,n_matrix=nspin,index=10) + !! will generate the file "Kmatrix_plot.i10.p000000". + !! You can omit "index=10", then the default value of index = 00. + !! + !! At present, it prints out the matrix elements only for inode = 1 + !! (you can print out the matrix elements for all nodes, simply by + !! commenting out the IF statements + !! + !! PURPOSE + !! writes Rij and abs(MatElements(ij)) + !! INPUTS + !! + !! USES + !! + !! AUTHOR + !! Tsuyoshi Miyazaki + !! CREATION DATE + !! 2024/08/30 + !! MODIFICATION + !! + !! SOURCE + !! + subroutine write_Rij_MatrixElements(stub,matA,range,n_matrix,index) + + use GenComms, ONLY: inode, ionode, cq_abort + use global_module, ONLY: numprocs, id_glob + use io_module, ONLY: get_file_name, get_file_name_2rank + use global_module, ONLY: rcellx, rcelly, rcellz + + implicit none + + ! Passed variables + character(len=*),intent(in) :: stub + integer,intent(in) :: n_matrix + integer,intent(in) :: matA(n_matrix) + integer,intent(in) :: range + integer,optional,intent(in) :: index + + ! Local variables + type(matrix_store):: tmp_matrix_store + integer :: lun, iprim, nprim, jmax, jj, ibeg, jbeta_alpha, len, istat + character(80) :: file_name + integer :: index_local, nn + integer :: ibeg2, n1, n2, nspin_local + real(double) :: Rij(1:3), Rij_2 + + index_local=0; if(present(index)) index_local=index + + IF(INODE == IONODE) THEN + + ! set_matrix_store : build tmp_matrix_store + call set_matrix_store(stub,matA,range,n_matrix,tmp_matrix_store) + + ! Actual Dump (from dump_matrix2) + ! First, get the name of a file based upon the node ID or rank. + if(flag_MatrixFile_RankFromZero) then + call get_file_name_2rank(stub//'matrix_plot',file_name,index_local,myid) + else + call get_file_name_2rank(stub//'matrix_plot',file_name,index_local,inode) + endif + call io_assign(lun) + + open (lun,file=file_name,form='formatted') + + ! 1. node ID, no. of PS of atoms "i". + nprim=tmp_matrix_store%n_prim + write (lun,*) "# inode,nprim = ",inode, nprim + ! 2. no. of alpha for each "i". + write (lun,*) "# n_alpha = ",tmp_matrix_store%nsf_spec_i(1:nprim) + ! NOTE: The followings are written out with neighbour-labelling + ! 3. no. of the neighbours "j" for each "i". + ! 4. no. of "neighbour-j x beta" for each "i". + ! 5. no. of matrices whose elements will be printed out + !write (lun,*) tmp_matrix_store%nspin + + !I will change the order of dumping in the following, later. 2016/09/30: TM@UCL + if(nprim .GT. 0) then + do iprim=1,nprim + jmax = tmp_matrix_store%jmax_i(iprim) + ibeg = tmp_matrix_store%ibeg_Rij(iprim) + !write (lun,*) tmp_matrix_store%idglob_i(iprim) + !write (lun,*) tmp_matrix_store%beta_j(ibeg:ibeg+jmax-1) + !write (lun,*) tmp_matrix_store%idglob_j(ibeg:ibeg+jmax-1) + + ibeg2 = tmp_matrix_store%ibeg_data_matrix(iprim) + jbeta_alpha=0 + + do jj=1,jmax + Rij(1:3) = tmp_matrix_store%vec_Rij(1:3,ibeg+jj-1) + Rij(1) = Rij(1)*rcellx + Rij(2) = Rij(2)*rcelly + Rij(3) = Rij(3)*rcellz + Rij_2 = Rij(1)**2 + Rij(2)**2 + Rij(3)**2 + nspin_local=tmp_matrix_store%nspin + do n2=1,tmp_matrix_store%beta_j(ibeg+jj-1) + do n1=1,tmp_matrix_store%nsf_spec_i(iprim) + jbeta_alpha=jbeta_alpha+1 + write (lun,fmt='(2x,2e20.10)') sqrt(Rij_2), abs(tmp_matrix_store%data_matrix(ibeg2+jbeta_alpha-1,1:nspin_local)) + enddo + enddo + enddo !jj=1,jmax + + if(iprim < nprim) then + len = tmp_matrix_store%ibeg_data_matrix(iprim+1)-tmp_matrix_store%ibeg_data_matrix(iprim) + else + len = tmp_matrix_store%matrix_size-tmp_matrix_store%ibeg_data_matrix(iprim)+1 + endif + write(*,*) ' Subroutine: write_Rij_MatrixElements :: iprim, jbeta_alpha, len = ',iprim,jbeta_alpha,len + enddo !iprim=1,nprim + endif ! (nprim .GT. 0) + + ! Close the file in the end. + call io_close(lun) + + ! free_matrix_store : free tmp_matrix_store + call free_matrix_store(tmp_matrix_store) + + ENDIF ! (INODE == IONODE) + + return + end subroutine write_Rij_MatrixElements + end module store_matrix From 9d2f18ebc6989428b0d2ecb22b9fad7ed0fbeb71 Mon Sep 17 00:00:00 2001 From: Augustin Lu Date: Wed, 4 Sep 2024 23:46:06 +0900 Subject: [PATCH 208/249] Add system.ubuntu.make. Order of parameters in makefile in documentation now consistent with the most recent exmample files. --- docs/installing.rst | 46 ++++++++++++++++++++-------------- src/system/system.ubuntu.make | 47 +++++++++++++++++++++++++++++++++++ 2 files changed, 75 insertions(+), 18 deletions(-) create mode 100644 src/system/system.ubuntu.make diff --git a/docs/installing.rst b/docs/installing.rst index 38f8cdc81..82cb3da92 100644 --- a/docs/installing.rst +++ b/docs/installing.rst @@ -139,10 +139,10 @@ Install libxc .. code-block:: bash - cd $HOME && mkdir local - cd $HOME/local && mkdir src && cd src + cd $HOME + mkdir -p ${HOME}/local/src + cd ${HOME}/local/src - cd $HOME/local/src wget https://gitlab.com/libxc/libxc/-/archive/6.2.2/libxc-6.2.2.tar.bz2 -O libxc.tar.bz2 tar -xf libxc.tar.bz2 cd libxc-6.2.2 && autoreconf -i && ./configure --prefix=$HOME/local @@ -154,7 +154,7 @@ Download CONQUEST .. code-block:: bash - cd $HOME/local/src + cd ${HOME}/local/src git clone https://github.com/OrderN/CONQUEST-release.git conquest_master cd conquest_master/src @@ -168,28 +168,29 @@ Prepare makefile # Set compilers FC=mpif90 - F77=mpif77 - # Linking flags - LINKFLAGS= -L\${HOME}/local/lib -L/usr/local/lib -fopenmp - ARFLAGS= - - # Compilation flags - # NB for gcc10 you need to add -fallow-argument-mismatch - COMPFLAGS= -O3 \$(XC_COMPFLAGS) -fallow-argument-mismatch - COMPFLAGS_F77= \$(COMPFLAGS) + # OpenMP flags + # Set this to "OMPFLAGS= " if compiling without openmp + # Set this to "OMPFLAGS= -fopenmp" if compiling with openmp + OMPFLAGS= + # Set this to "OMP_DUMMY = DUMMY" if compiling without openmp + # Set this to "OMP_DUMMY = " if compiling with openmp + OMP_DUMMY = DUMMY # Set BLAS and LAPACK libraries + # MacOS X + # BLAS= -lvecLibFort + # Intel MKL use the Intel tool # Generic BLAS= -llapack -lblas - - # Full library call; remove scalapack if using dummy diag module - LIBS= \$(FFT_LIB) \$(XC_LIB) -lscalapack-openmpi \$(BLAS) - - # LibXC compatibility (LibXC below) or Conquest XC library + # Full scalapack library call; remove -lscalapack if using dummy diag module. + # If using OpenMPI, use -lscalapack-openmpi instead. + # If using Cray-libsci, use -llibsci_cray_mpi instead. + SCALAPACK = -lscalapack-openmpi # LibXC compatibility # Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) + # XC_LIBRARY = LibXC_v4 XC_LIBRARY = LibXC_v5 XC_LIB = -lxcf90 -lxc XC_COMPFLAGS = -I\${HOME}/local/include -I/usr/local/include @@ -198,6 +199,15 @@ Prepare makefile FFT_LIB=-lfftw3 FFT_OBJ=fft_fftw3.o + LIBS= \$(FFT_LIB) \$(XC_LIB) \$(SCALAPACK) \$(BLAS) + + # Compilation flags + # NB for gcc10 you need to add -fallow-argument-mismatch + COMPFLAGS= -O3 \$(OMPFLAGS) \$(XC_COMPFLAGS) -fallow-argument-mismatch + + # Linking flags + LINKFLAGS= -L\${HOME}/local/lib -L/usr/local/lib \$(OMPFLAGS) + # Matrix multiplication kernel type MULT_KERN = default # Use dummy DiagModule or not diff --git a/src/system/system.ubuntu.make b/src/system/system.ubuntu.make new file mode 100644 index 000000000..66e1f1006 --- /dev/null +++ b/src/system/system.ubuntu.make @@ -0,0 +1,47 @@ +# (2024/09/04) Makefile for Ubuntu +# Set compilers +FC=mpif90 + +# OpenMP flags +# Set this to "OMPFLAGS= " if compiling without openmp +# Set this to "OMPFLAGS= -fopenmp" if compiling with openmp +OMPFLAGS= +# Set this to "OMP_DUMMY = DUMMY" if compiling without openmp +# Set this to "OMP_DUMMY = " if compiling with openmp +OMP_DUMMY = DUMMY + +# Set BLAS and LAPACK libraries +# MacOS X +# BLAS= -lvecLibFort +# Intel MKL use the Intel tool +# Generic +BLAS= -llapack -lblas +# Full scalapack library call; remove -lscalapack if using dummy diag module. +# If using OpenMPI, use -lscalapack-openmpi instead. +# If using Cray-libsci, use -llibsci_cray_mpi instead. +SCALAPACK = -lscalapack-openmpi + +# LibXC compatibility +# Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface) +# XC_LIBRARY = LibXC_v4 +XC_LIBRARY = LibXC_v5 +XC_LIB = -lxcf90 -lxc +XC_COMPFLAGS = -I${HOME}/local/include -I/usr/local/include + +# Set FFT library +FFT_LIB=-lfftw3 +FFT_OBJ=fft_fftw3.o + +LIBS= $(FFT_LIB) $(XC_LIB) $(SCALAPACK) $(BLAS) + +# Compilation flags +# NB for gcc10 you need to add -fallow-argument-mismatch +COMPFLAGS= -O3 $(OMPFLAGS) $(XC_COMPFLAGS) -fallow-argument-mismatch + +# Linking flags +LINKFLAGS= -L${HOME}/local/lib -L/usr/local/lib $(OMPFLAGS) + +# Matrix multiplication kernel type +MULT_KERN = default +# Use dummy DiagModule or not +DIAG_DUMMY = \ No newline at end of file From 5cfd45253f0fa00861dbc0526b4902a769606a74 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 11 Sep 2024 11:10:36 +0200 Subject: [PATCH 209/249] Changed Fe to use energies instead of radii for cutoffs --- pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input | 1 + 1 file changed, 1 insertion(+) diff --git a/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input index f9a288e7d..d04b58980 100644 --- a/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Fe_q16/Conquest_ion_input @@ -12,4 +12,5 @@ Atom.PseudopotentialFile Fe.hgh Atom.ZetaForm com Atom.dE_small_radius 0.04 Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock From 71a53f8e01e6677f99e473d7c0072cd750ce9f33 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 11 Sep 2024 11:46:53 +0200 Subject: [PATCH 210/249] Fix spin bug Indexing with spin was not correct for bmat part of mult structure. Allocation in scheme 3 was not checking for spin; now only done once. --- src/exx_kernel_default.f90 | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 67e4984af..4ea4db18d 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -166,7 +166,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! Arrays for remote variables to point to integer, target :: part_array(3*mult(S_X_SX)%parts%mx_mem_grp+ & - 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat( exxspin )%mx_abs) + 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat(1)%mx_abs) integer, allocatable, dimension(:) :: recv_part @@ -310,7 +310,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! if ( scheme == 3 ) then ! - if ( niter == 1 ) then + if ( niter == 1 .and. exxspin==1) then allocate( eris( mult(S_X_SX)%ahalo%np_in_halo ), STAT=stat) if(stat/=0) call cq_abort('Error allocating memory to eris/exx !',stat) end if @@ -327,7 +327,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) call start_timer(tmr_std_exx_allocat) if(iprint_mat>3.AND.myid==0) t0 = mtime() ! Allocate memory for the elements - allocate(ibpart_rem(mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat( exxspin )%mx_abs),STAT=stat) + allocate(ibpart_rem(mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat(1)%mx_abs),STAT=stat) if(stat/=0) call cq_abort('mat_mult: error allocating ibpart_rem') call stop_timer(tmr_std_exx_allocat,.true.) ! @@ -406,7 +406,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ibndimj_rem => part_array(offset+1:offset+ilen2) ! if(offset+ilen2>3*mult(S_X_SX)%parts%mx_mem_grp+ & - 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat( exxspin )%mx_abs) then + 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat(1)%mx_abs) then call cq_abort('mat_mult: error pointing to part_array ',kpart) end if @@ -456,7 +456,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) offset = offset+3*ilen2 ; ibndimj_rem => part_array(offset+1:offset+ilen2) ! if(offset+ilen2>3*mult(S_X_SX)%parts%mx_mem_grp+ & - 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat( exxspin )%mx_abs) then + 5*mult(S_X_SX)%parts%mx_mem_grp*mult(S_X_SX)%bmat(1)%mx_abs) then call cq_abort('Error pointing to part_array !',kpart) end if ! @@ -479,7 +479,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & - mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & mat_p(matX( exxspin ))%length) @@ -492,13 +492,13 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & - mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & mat_p(matX( exxspin ))%length, backup_eris) else if (scheme == 3 ) then - if ( niter == 1 ) then + if ( niter == 1 .and. exxspin==1) then ! get_exx = .false. ! @@ -512,7 +512,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & - mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. ) @@ -549,7 +549,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & - mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & mat_p(matX( exxspin ))%length, nb_eris, get_exx, exx_filter ) end if @@ -564,7 +564,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & - mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & mat_p(matX( exxspin ))%length, backup_eris) @@ -580,7 +580,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & - mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. ) end if @@ -597,7 +597,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) b_rem, & mat_p(matX( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & - mult(S_X_SX)%bmat( exxspin )%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & + mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. ) From dc468f6184acc58557c1caedfd7a0bc199cfba4f Mon Sep 17 00:00:00 2001 From: Lionel Date: Wed, 11 Sep 2024 13:56:52 +0200 Subject: [PATCH 211/249] play around with cutoff on X matrix building --- src/dimens_module.f90 | 17 +++++++++----- src/exx_kernel_default.f90 | 44 +++++++++++++++++++++++++++++++------ src/exx_module.f90 | 6 ++--- src/exx_types.f90 | 2 +- src/global_module.f90 | 3 ++- src/initial_read_module.f90 | 6 +++-- 6 files changed, 59 insertions(+), 19 deletions(-) diff --git a/src/dimens_module.f90 b/src/dimens_module.f90 index cebc04301..467488d91 100644 --- a/src/dimens_module.f90 +++ b/src/dimens_module.f90 @@ -55,7 +55,7 @@ module dimens real(double) :: r_super_x, r_super_y, r_super_z, volume real(double) :: r_super_x_squared, r_super_y_squared, r_super_z_squared - real(double) :: r_s, r_h, r_c, r_nl, r_core_squared, r_dft_d2, r_exx + real(double) :: r_s, r_h, r_c, r_nl, r_core_squared, r_dft_d2, r_exx, r_exxs real(double) :: r_s_atomf, r_h_atomf, r_MS, r_LD real(double) :: grid_point_volume, one_over_grid_point_volume real(double) :: support_grid_volume @@ -161,7 +161,7 @@ module dimens !! flag_MDold was removed. !! 2019/12/02 15:17 dave !! Added checks to round RadiusAtomf and RadiusSupport to safe value (including grid points) -!! 2034/09/16 14:18 lionel +!! 2024/07/18 14:18 lionel !! Check consistency of Xrange wrt r_exx read from input !! SOURCE !! @@ -315,11 +315,18 @@ subroutine set_dimensions(inode, ionode,HNL_fac,non_local, n_species, non_local_ if(flag_exx) then if ( r_exx <= zero ) then rcut(Xrange) = rcut(Hrange) - rcut(SXrange) = rcut(Hrange) + !rcut(SXrange) = rcut(Hrange) + r_exx = rcut(Xrange)/2_double else rcut(Xrange) = two*r_exx - rcut(SXrange) = two*r_exx - endif + end if + if ( r_exxs <= zero ) then + !rcut(Xrange) = rcut(Hrange) + rcut(SXrange) = rcut(Hrange) + r_exxs = rcut(SXrange)/2_double + else + rcut(SXrange) = two*r_exxs + end if else rcut(Xrange) = two rcut(SXrange) = two diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 67e4984af..c84405aaa 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -47,7 +47,8 @@ module exx_kernel_default use timer_module, only: start_timer, stop_timer, print_timer, lun_tmr use timer_module, only: start_backtrace, stop_backtrace, cq_timer use timer_stdclocks_module, only: tmr_std_exx - + use global_module, only: exx_cutoff + !use dimens, only: r_exx !use Poisson_Solver, only: PSolver, createKernel, gequad use exx_types, only: reckernel_3d, exx_debug @@ -554,6 +555,8 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) mat_p(matX( exxspin ))%length, nb_eris, get_exx, exx_filter ) end if ! + !call my_barrier() + ! if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & 'EXX: compute and store ERIs on kpart =', kpart ! @@ -886,6 +889,7 @@ subroutine eri_gto_inner_calculation(ld, kg, jb, ia, nsf_ld, nsf_kg, nsf_jb, & ! if ( should_compute_eri_hoh .and. filter_eris_ptr( nsf_ia, nsf_jb ) ) then ! + !print*, 'toto' call compute_eri_hoh( nsf_ia, nsf_jb, nsf_kg, nsf_ld, & ia%spec, jb%spec, kg%spec, ld%spec, & ia%xyz_ip, jb%xyz_cv, kg%xyz_cv, ld%xyz_cv,& @@ -1099,7 +1103,7 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! !!$ !!$ ****[ j loop ]**** -!!$ +!!$ do j = 1, nbnab(k_in_part) nbbeg = nb_nd_kbeg j_in_halo = jbnab2ch(j) !*** @@ -1114,6 +1118,10 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_halodat(jb,kg,jseq,chalo%i_hbeg(jpart), & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & 'j',.true.,unit_exx_debug) + !#### + if ( sqrt(sum(((ia%xyz_ip-jb%xyz_cv)**2))) < exx_cutoff ) then + !#### + if (jb%nsup/=bndim2(nbkbeg+j-1)) call cq_abort('Error2: ',jb%nsup,bndim2(nbkbeg+j-1)) ! if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','alloc') @@ -1155,6 +1163,9 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & if ( exx_alloc ) call exx_mem_alloc(extent,0,0,'Ome_kj_1d_buffer','dealloc') if ( exx_alloc ) call exx_mem_alloc(extent,jb%nsup,0,'phi_j','dealloc') ! + !#### + end if + !#### end if ! ( ncbeg /=0 ) end if ! ( j_in_halo /=0 ) !!$ @@ -1288,6 +1299,8 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & dv = grid_spacing**3 count = 0 should_allocate = exx_alloc .and. (.not. exx_gto) + should_allocate = .true. + !print*, should_allocate ! !!$ !!$ ****[ k loop ]**** @@ -1390,8 +1403,12 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & filter_eris_ptr(1:ia%nsup, 1:jb%nsup) => eris(kpart)%filter_eris(count+1:count + (jb%nsup * ia%nsup)) count = count + (jb%nsup * ia%nsup) ! - should_compute_eri_hoh = abs(ia%xyz_ip(3)-kg%xyz_cv(3)) < ( ia%radi + kg%radi) & - .and. abs(jb%xyz_cv(3)-ld%xyz_cv(3)) < ( jb%radi + ld%radi) + !should_compute_eri_hoh = sqrt(sum((ia%xyz_ip-kg%xyz_cv)**2)) < ( ia%radi + kg%radi) & + ! .and. sqrt(sum((jb%xyz_cv-ld%xyz_cv)**2)) < ( jb%radi + ld%radi) + should_compute_eri_hoh = sqrt(sum((ia%xyz_ip-kg%xyz_cv)**2)) < ( exx_cutoff ) & + .and. sqrt(sum((jb%xyz_cv-ld%xyz_cv)**2)) < ( exx_cutoff ) + + !print*, should_compute_eri_hoh ! !$omp parallel default(none) reduction(+: c) & !$omp shared(ld,kg,jb,ia,nsf_kg,nsf_ld,ncbeg,phi_k,phi_j,phi_l,phi_i,extent,dv,eris,K_val, & @@ -1561,6 +1578,8 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & integer :: l, lseq, lpart integer :: np, ni ! + logical :: should_compute_eri_ik, should_compute_eri_jl + ! real(double), dimension(3) :: xyz_zero = zero ! real(double) :: dr, dv, K_val @@ -1680,7 +1699,11 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) ! - if ( filter_eris ) then + ! + !should_compute_eri_ik = sqrt(sum( (ia%xyz_ip-kg%xyz_cv)**2)) < ( ia%radi + kg%radi ) + should_compute_eri_ik = sqrt(sum( (ia%xyz_ip-kg%xyz_cv)**2)) < exx_cutoff + ! + if ( filter_eris .and. should_compute_eri_ik ) then call exx_phi_on_grid(inode,ia%ip,ia%spec,exx_filter_extent, & ia%xyz,maxsuppfuncs,phi_i_filter,r_int,xyz_zero) end if @@ -1703,7 +1726,10 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & BCS_parts%lab_cell(BCS_parts%inv_lab_cover(jpart)), & 'j',.true.,unit_exx_debug) ! - if ( filter_eris ) then + !should_compute_eri_jl = sqrt(sum( (jb%xyz_cv-ld%xyz_cv)**2)) < ( jb%radi + ld%radi ) + should_compute_eri_jl = sqrt(sum( (jb%xyz_cv-ld%xyz_cv)**2)) < ( exx_cutoff ) + ! + if ( filter_eris .and. should_compute_eri_jl ) then call exx_phi_on_grid(inode,jb%global_num,jb%spec,exx_filter_extent, & jb%xyz,maxsuppfuncs,phi_j_filter,r_int,xyz_zero) end if @@ -1712,7 +1738,7 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! ncaddr = ncbeg + ia%nsup * (nsf_jb - 1) ! - if ( filter_eris ) then + if ( filter_eris .and. should_compute_eri_jl ) then work_out = zero work_in = phi_l_filter(:,:,:,nsf_ld)*phi_j_filter(:,:,:,nsf_jb) ! @@ -1735,6 +1761,8 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ! exx_mat_elem = zero ! + if ( should_compute_eri_ik .and. should_compute_eri_jl ) then + ! do r = 1, 2*exx_filter_extent+1 do s = 1, 2*exx_filter_extent+1 do t = 1, 2*exx_filter_extent+1 @@ -1747,6 +1775,8 @@ subroutine m_kern_exx_dummy(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & end do end do ! + end if + ! if ( abs(exx_mat_elem) < exx_filter_thr ) then ! eris(kpart)%filter_eris( count_eris + 1) = .false. diff --git a/src/exx_module.f90 b/src/exx_module.f90 index 81f9f9c81..4fa278fd9 100644 --- a/src/exx_module.f90 +++ b/src/exx_module.f90 @@ -41,7 +41,7 @@ module exx_module use timer_module, only: start_backtrace, stop_backtrace, cq_timer !**** ISF Poisson solver Will be available in the forthcoming version !use Poisson_Solver, only: PSolver, createKernel, gequad - use global_module, only: io_lun + use global_module, only: io_lun, exx_cutoff use exx_types, only: reckernel_3d, fftwrho3d, exx_debug use exx_io @@ -62,7 +62,7 @@ subroutine get_X_params(level) use exx_types, only: pulay_factor,pulay_radius, magic_number,ewald_alpha,isf_order use exx_types, only: extent,ngrid,r_int,grid_spacing,volume,edge,screen - use exx_types, only: exx_scheme, exx_mem, exx_screen, exx_alloc, exx_cutoff + use exx_types, only: exx_scheme, exx_mem, exx_screen, exx_alloc use exx_types, only: exx_cartesian, exx_overlap, exx_radius, exx_screen_pao, exx_hgrid use exx_types, only: exx_gto, exx_debug use exx_types, only: tmr_std_exx_setup, exx_store_eris @@ -108,7 +108,7 @@ subroutine get_X_params(level) exx_screen = .false. exx_screen_pao = .false. exx_store_eris = .false. - exx_cutoff = zero ! do not touch + !exx_cutoff = zero ! do not touch ! ! Find out the finest grid spacing from input ! Input grid spacing from input (Bohr unit) diff --git a/src/exx_types.f90 b/src/exx_types.f90 index 4a37f6cb0..766fe973e 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -154,7 +154,7 @@ module exx_types logical :: exx_filter logical :: exx_store_eris ! store ERIs at first exx call - real(double) :: exx_cutoff ! cutoff for screening (experimental) + !real(double) :: exx_cutoff ! cutoff for screening (experimental) real(double) :: exx_radius ! radius for integration real(double) :: exx_hgrid ! radius for integration diff --git a/src/global_module.f90 b/src/global_module.f90 index b1990a8b3..3b521481e 100644 --- a/src/global_module.f90 +++ b/src/global_module.f90 @@ -341,7 +341,8 @@ module global_module logical :: flag_exx = .false. ! switch on/off EXX integer :: exx_scf = 0 ! method used during the SCF using hybrid functional or Hartree-Fock real(double) :: exx_alpha = zero ! mixing factor for hybrid Exc - + real(double) :: exx_cutoff = 100.0_double ! cutoff for screening (experimental) + integer :: exx_niter = 1 ! for EXX control during SCF integer :: exx_siter = 1 ! for EXX control during SCF real(double) :: exx_pulay_r0 = zero ! get the R0 pulay residual for control diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index ead02743e..577ff328c 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -857,7 +857,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& flag_LmatrixReuse,flag_TmatrixReuse,flag_SkipEarlyDM,McWFreq, & restart_T,restart_X,flag_XLBOMD,flag_propagateX, & flag_propagateL,flag_dissipation,integratorXL, flag_FixCOM, & - flag_exx, exx_alpha, exx_scf, exx_scf_tol, exx_siter, & + flag_exx, exx_alpha, exx_scf, exx_scf_tol, exx_siter, exx_cutoff, & flag_out_wf,max_wf,out_wf,wf_self_con, flag_fire_qMD, & flag_write_DOS, flag_write_projected_DOS, & E_wf_min, E_wf_max, flag_wf_range_Ef, & @@ -873,7 +873,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& RadiusSupport, RadiusAtomf, RadiusMS, RadiusLD, & NonLocalFactor, InvSRange, & min_blip_sp, flag_buffer_old, AtomMove_buffer, & - r_dft_d2, r_exx + r_dft_d2, r_exx, r_exxs use block_module, only: in_block_x, in_block_y, in_block_z, & blocks_raster, blocks_hilbert use species_module, only: species_label, charge, mass, n_species, & @@ -1987,6 +1987,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& exx_siter = fdf_integer('EXX.StartAfterIter', 2 ) exx_scf = fdf_integer('EXX.MethodSCF', 0 ) r_exx = fdf_double ('EXX.Xrange' , zero ) + r_exxs = fdf_double ('EXX.SXrange' , zero ) ! else if ( flag_functional_type == functional_hartree_fock ) then flag_exx = .true. @@ -2030,6 +2031,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& exx_filter = fdf_boolean('EXX.Filter', .false. ) exx_filter_extent = fdf_integer('EXX.FilterGrid', 2 ) exx_filter_thr = fdf_double('EXX.FilterThreshold', 1.0e-10_double ) + exx_cutoff = fdf_double('EXX.Cutoff', 100.0_double ) ! exx_cartesian = fdf_boolean('EXX.PAOCartesian', .true.) exx_alloc = fdf_boolean('EXX.DynamicAllocation',.true.) From ae5f5ef43fdb3ca07c243c19acec785be17fcdfa Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 11 Sep 2024 13:37:02 +0100 Subject: [PATCH 212/249] Changed XC code to Conquest PW91 from LibXC --- testsuite/test_003_bulk_BTO_polarisation/Ba.ion | 2 +- testsuite/test_003_bulk_BTO_polarisation/O.ion | 2 +- testsuite/test_003_bulk_BTO_polarisation/Ti.ion | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/testsuite/test_003_bulk_BTO_polarisation/Ba.ion b/testsuite/test_003_bulk_BTO_polarisation/Ba.ion index 4f24f591b..d2306074a 100644 --- a/testsuite/test_003_bulk_BTO_polarisation/Ba.ion +++ b/testsuite/test_003_bulk_BTO_polarisation/Ba.ion @@ -8,7 +8,7 @@ Hamann input file name: Ba.in (appended at end of file) Core radii (bohr) : l=0 2.150 l=1 1.900 l=2 2.150 3 valence shells : 5s 5p 6s - XC functional code : -001012 + XC functional code : 3 XC description : Perdew & Wang Includes partial core corrections diff --git a/testsuite/test_003_bulk_BTO_polarisation/O.ion b/testsuite/test_003_bulk_BTO_polarisation/O.ion index 87ae0e208..418d7d946 100644 --- a/testsuite/test_003_bulk_BTO_polarisation/O.ion +++ b/testsuite/test_003_bulk_BTO_polarisation/O.ion @@ -8,7 +8,7 @@ Hamann input file name: O.in (appended at end of file) Core radii (bohr) : l=0 1.350 l=1 1.450 l=2 1.350 2 valence shells : 2s 2p - XC functional code : -001012 + XC functional code : 3 XC description : Perdew & Wang Includes partial core corrections diff --git a/testsuite/test_003_bulk_BTO_polarisation/Ti.ion b/testsuite/test_003_bulk_BTO_polarisation/Ti.ion index f3fdd3a84..5196782ff 100644 --- a/testsuite/test_003_bulk_BTO_polarisation/Ti.ion +++ b/testsuite/test_003_bulk_BTO_polarisation/Ti.ion @@ -8,7 +8,7 @@ Hamann input file name: Ti.in (appended at end of file) Core radii (bohr) : l=0 1.350 l=1 1.300 l=2 1.650 4 valence shells : 3s 3p 4s 3d - XC functional code : -001012 + XC functional code : 3 XC description : Perdew & Wang Includes partial core corrections From 569294fc4317175426b8a2cde90c1f4b223598f9 Mon Sep 17 00:00:00 2001 From: Lionel Date: Wed, 11 Sep 2024 14:57:36 +0200 Subject: [PATCH 213/249] setup transpose index for matX --- src/mult_module.f90 | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/mult_module.f90 b/src/mult_module.f90 index 34dd80aef..36c2e88fb 100644 --- a/src/mult_module.f90 +++ b/src/mult_module.f90 @@ -2036,6 +2036,8 @@ end subroutine end_ops !! Associating NA-projector matrices !! 2018/11/13 17:30 nakata !! Changed matS, matT, matTtran, matKE, matNL and matNA to be spin_SF dependent + !! 2024/09/11 14:00 lionel + !! set trans_index(matX(spin) ) = S_trans !! SOURCE !! subroutine associate_matrices @@ -2437,7 +2439,7 @@ subroutine associate_matrices trans_index(matUT(spin) ) = AP_trans trans_index(matLS(spin) ) = LS_trans trans_index(matSL(spin) ) = LS_trans - trans_index(matX(spin) ) = 0 ! S_trans + trans_index(matX(spin) ) = S_trans trans_index(matSX(spin) ) = 0 end do if (atomf.ne.sf) then From 7a3512a945211acb22f299738e51250e88d14e79 Mon Sep 17 00:00:00 2001 From: Lionel Date: Wed, 11 Sep 2024 14:58:42 +0200 Subject: [PATCH 214/249] corr for useless condition in setting up exx grid --- src/exx_module.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/exx_module.f90 b/src/exx_module.f90 index 4fa278fd9..5072c8d09 100644 --- a/src/exx_module.f90 +++ b/src/exx_module.f90 @@ -121,7 +121,7 @@ subroutine get_X_params(level) gs_min = minval(gs) ! ! Setup grid spacing of EXX - if ( exx_hgrid < very_small .and. exx_hgrid >= zero ) then + if ( exx_hgrid < very_small ) then grid_spacing = gs_min else if ( exx_hgrid >= zero ) then grid_spacing = exx_hgrid From d33198755afb3288c08ca821983b2c4f12673e71 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 18 Sep 2024 09:54:10 +0100 Subject: [PATCH 215/249] More output on type of pseudopotential added Also now output pseudopotential input file at the end of the HGH ion files --- tools/BasisGeneration/read_module.f90 | 84 +++++++++++++++----------- tools/BasisGeneration/write_module.f90 | 25 +++++--- 2 files changed, 66 insertions(+), 43 deletions(-) diff --git a/tools/BasisGeneration/read_module.f90 b/tools/BasisGeneration/read_module.f90 index 1680705fa..528f5e68d 100644 --- a/tools/BasisGeneration/read_module.f90 +++ b/tools/BasisGeneration/read_module.f90 @@ -503,7 +503,7 @@ subroutine read_hgh_input(i_species) use input_module, ONLY: io_assign, io_close, leqi use mesh, ONLY: alpha, beta, rr_squared, drdi use pseudo_atom_info, ONLY: val, allocate_val, local_and_vkb, allocate_vkb, hamann_version, & - deltaE_large_radius, hgh_data, kb_thresh + deltaE_large_radius, hgh_data, kb_thresh, input_file_length use pseudo_tm_info, ONLY: alloc_pseudo_info, pseudo use periodic_table, ONLY: pte, n_species use radial_xc, ONLY: flag_functional_type, init_xc, functional_lda_pz81, functional_gga_pbe96, & @@ -521,7 +521,7 @@ subroutine read_hgh_input(i_species) integer, dimension(0:4) :: count_func integer, dimension(3,0:4) :: index_count_func character(len=2) :: char_in - character(len=80) :: line + character(len=80) :: line, a logical :: flag_core_done = .false. logical, dimension(3,0:3) :: flag_min real(double) :: dummy, dummy2, highest_energy, root_two, proj, rr_lp, pj, pjp, r_core, r_core_2, c_core @@ -539,14 +539,16 @@ subroutine read_hgh_input(i_species) ! count_func = 0 index_count_func = 0 + input_file_length = 0 ! ! Open file ! call io_assign(lun) open(unit=lun, file=pseudo_file_name, status='old', iostat=ios) - if ( ios > 0 ) call cq_abort('Error opening pseudopotential file: '//pseudo_file_name) + if ( ios > 0 ) call cq_abort('Error opening HGH pseudopotential file: '//pseudo_file_name) pseudo(i_species)%filename = pseudo_file_name - read(lun,*) max_l, iexc + a = get_input_line(lun,ios) + read(a,*) max_l, iexc ! ! Assign and initialise XC functional for species ! @@ -573,7 +575,8 @@ subroutine read_hgh_input(i_species) ! ! Read in parameters for local potential ! - read(lun,*) char_in,hgh_data(i_species)%Zion,hgh_data(i_species)%rloc,& + a = get_input_line(lun,ios) + read(a,*) char_in,hgh_data(i_species)%Zion,hgh_data(i_species)%rloc,& hgh_data(i_species)%c1,hgh_data(i_species)%c2,hgh_data(i_species)%c3,hgh_data(i_species)%c4 ! Now identify element number pseudo(i_species)%zval = hgh_data(i_species)%Zion @@ -599,17 +602,20 @@ subroutine read_hgh_input(i_species) hnl_store = zero do ell = 0,max_l ! Read number of projectors for this l - read(lun,*) max_nl_proj + a = get_input_line(lun,ios) + read(a,*) max_nl_proj if(max_nl_proj>0) then allocate(hnl(max_nl_proj,max_nl_proj)) hnl = zero local_and_vkb%n_proj(ell) = max_nl_proj local_and_vkb%n_nl_proj = local_and_vkb%n_nl_proj + local_and_vkb%n_proj(ell) ! Read table of projectors - read(lun,*) hgh_data(i_species)%r(ell),(hnl(1,j),j=1,max_nl_proj) + a = get_input_line(lun,ios) + read(a,*) hgh_data(i_species)%r(ell),(hnl(1,j),j=1,max_nl_proj) if(max_nl_proj>1) then do i=2,max_nl_proj - read(lun,*) (hnl(i,j),j=i,max_nl_proj) + a = get_input_line(lun,ios) + read(a,*) (hnl(i,j),j=i,max_nl_proj) end do do i=1,max_nl_proj do j=i+1,max_nl_proj @@ -635,7 +641,8 @@ subroutine read_hgh_input(i_species) end if deallocate(hnl) else - read(lun,*) hgh_data(i_species)%r(ell) + a = get_input_line(lun,ios) + read(a,*) hgh_data(i_species)%r(ell) local_and_vkb%n_proj(ell) = max_nl_proj local_and_vkb%n_nl_proj = local_and_vkb%n_nl_proj + local_and_vkb%n_proj(ell) hgh_data(i_species)%h(:,ell) = zero @@ -658,11 +665,13 @@ subroutine read_hgh_input(i_species) end do pseudo(i_species)%flag_pcc = .false. ! Identify n_shells and n, l, occupancy for valence electrons and set PS energy to zero - read(lun,*) n_shells + a = get_input_line(lun,ios) + read(a,*) n_shells call allocate_val(n_shells) n_occ = 0 do i=1,n_shells - read(lun,*) val%n(i), val%l(i), val%occ(i), val%semicore(i) + a = get_input_line(lun,ios) + read(a,*) val%n(i), val%l(i), val%occ(i), val%semicore(i) val%en_ps(i) = zero if(val%occ(i)>RD_ERR) n_occ = n_occ + 1 write(*,fmt='("n, l and occupancy: ",i1," ",i1,f6.2)') val%n(i), val%l(i), val%occ(i) @@ -673,10 +682,11 @@ subroutine read_hgh_input(i_species) r_core = zero c_core = zero n_read = 0 ! Compatibility with CP2K files; not used - read(lun,*,iostat=ios) r_core, n_read, c_core + a = get_input_line(lun,ios) if(ios==0) then pseudo(i_species)%flag_pcc = .true. write(*,fmt='("This pseudopotential includes partial core corrections")') + read(a,*) r_core, n_read, c_core end if call io_close(lun) ! @@ -1012,7 +1022,7 @@ subroutine read_hamann_input(i_species) if ( ios > 0 ) call cq_abort('Error opening Hamann input file: '//pseudo_file_name) input_file_length = 0 pseudo(i_species)%filename = pseudo_file_name - a = get_hamann_line(lun) + a = get_input_line(lun,ios) read(a,*) sym,z,nc,nv,iexc,file_format write(*,fmt='(/"Information about pseudopotential for species: ",a2/)') sym pseudo(i_species)%z = z @@ -1030,7 +1040,7 @@ subroutine read_hamann_input(i_species) end if call init_xc write(*,fmt='("There are ",i2," core and ",i2," valence shells")') nc,nv - a = get_hamann_line(lun) + a = get_input_line(lun,ios) ! ! Read n, l, filling for core ! @@ -1038,7 +1048,7 @@ subroutine read_hamann_input(i_species) do i_shell = 1, nc read(a,*) en,ell,fill zcore = zcore + fill - a = get_hamann_line(lun) + a = get_input_line(lun,ios) end do pseudo(i_species)%zcore = zcore ! Read n, l, filling for valence @@ -1046,7 +1056,7 @@ subroutine read_hamann_input(i_species) do i_shell = 1, nv read(a,*) en,ell,fill zval = zval + fill - a = get_hamann_line(lun) + a = get_input_line(lun,ios) end do pseudo(i_species)%zval = zval write(*,fmt='("The atomic number is",f6.2,", with valence charge ",f5.2," (core electrons: ",f5.2,")")') z,zval,zcore @@ -1059,26 +1069,26 @@ subroutine read_hamann_input(i_species) ! Projector radii etc ! local_and_vkb%core_radius = zero - a = get_hamann_line(lun) + a = get_input_line(lun,ios) do ell = 0, pseudo(i_species)%lmax read(a,*) en, local_and_vkb%core_radius(ell) write(*,'("l=",i1," core radius ",f6.3," bohr")') ell, local_and_vkb%core_radius(ell) - a = get_hamann_line(lun) + a = get_input_line(lun,ios) end do ! ! Local potential read above in final step of loop, so leave ! - !a = get_hamann_line(lun) + !a = get_input_line(lun,ios) ! ! Numbers of projectors ! local_and_vkb%n_proj = 0 local_and_vkb%n_nl_proj = 0 - a = get_hamann_line(lun) + a = get_input_line(lun,ios) do ell = 0, pseudo(i_species)%lmax read(a,*) en,local_and_vkb%n_proj(en),fill local_and_vkb%n_nl_proj = local_and_vkb%n_nl_proj + local_and_vkb%n_proj(en) - a = get_hamann_line(lun) + a = get_input_line(lun,ios) end do write(*,fmt='("Total number of VKB projectors: ",i2)') local_and_vkb%n_nl_proj call alloc_pseudo_info(pseudo(i_species),local_and_vkb%n_nl_proj) @@ -1104,34 +1114,40 @@ subroutine read_hamann_input(i_species) write(*,fmt='("This pseudopotential does not include partial core corrections"/)') end if ! Last two categories: tests and grid size - a = get_hamann_line(lun) - a = get_hamann_line(lun) + a = get_input_line(lun,ios) + a = get_input_line(lun,ios) call io_close(lun) end subroutine read_hamann_input ! Check for comment markers - function get_hamann_line(lun) + function get_input_line(lun,ios) use pseudo_atom_info, ONLY: input_file_length, input_file implicit none integer :: lun - character(len=80) :: get_hamann_line + integer :: ios + character(len=80) :: get_input_line character(len=80) :: a - read(lun,'(a)') a - input_file_length = input_file_length+1 - input_file(input_file_length) = a - get_hamann_line = adjustl(a) - do while(get_hamann_line(1:1).eq.'#') - read(lun,'(a)') a + ios=0 + read(lun,'(a)',iostat=ios) a + if(ios==0) then input_file_length = input_file_length+1 input_file(input_file_length) = a - get_hamann_line = adjustl(a) - end do + get_input_line = adjustl(a) + do while(get_input_line(1:1).eq.'#') + read(lun,'(a)') a + input_file_length = input_file_length+1 + input_file(input_file_length) = a + get_input_line = adjustl(a) + end do + else + a = ' ' + end if return - end function get_hamann_line + end function get_input_line ! Set up PAO basis in case of default, or check user-specified basis subroutine set_pao_initial(i_species) diff --git a/tools/BasisGeneration/write_module.f90 b/tools/BasisGeneration/write_module.f90 index 5fbab8204..31537f744 100644 --- a/tools/BasisGeneration/write_module.f90 +++ b/tools/BasisGeneration/write_module.f90 @@ -14,6 +14,7 @@ subroutine write_header(i_species) use periodic_table, ONLY: atomic_mass, pte use radial_xc, ONLY: flag_functional_type, functional_lda_pz81, functional_gga_pbe96, functional_description use datestamp, ONLY: datestr, commentver + use read, ONLY: ps_format, hgh, oncvpsp implicit none @@ -39,15 +40,21 @@ subroutine write_header(i_species) today(1:4), today(5:6), today(7:8), the_time(1:2), the_time(3:4) write(lun,fmt='("")') write(lun,fmt='("")') - if(hamann_version>0) then - ma = (hamann_version/100) - hamann_version = hamann_version - ma*100 - mi = (hamann_version/10) - hamann_version = hamann_version - mi*10 - po = hamann_version - write(lun,fmt='(2x,"Hamann code version : v",i1,".",i1,".",i1)') ma, mi, po - endif - write(lun,fmt='(2x,"Hamann input file name: ",a," (appended at end of file)")') trim(pseudo(i_species)%filename) + if(ps_format==oncvpsp) then + write(lun,fmt='(2x,"Pseudopotential type : ONCVPSP")') + if(hamann_version>0) then + ma = (hamann_version/100) + hamann_version = hamann_version - ma*100 + mi = (hamann_version/10) + hamann_version = hamann_version - mi*10 + po = hamann_version + write(lun,fmt='(2x,"Hamann code version : v",i1,".",i1,".",i1)') ma, mi, po + endif + write(lun,fmt='(2x,"Hamann input file name: ",a," (appended at end of file)")') trim(pseudo(i_species)%filename) + else if(ps_format==hgh) then + write(lun,fmt='(2x,"Pseudopotential type : HGH")') + write(lun,fmt='(2x,"HGH input file name : ",a," (appended at end of file)")') trim(pseudo(i_species)%filename) + end if write(lun,fmt='(2x,"Core radii (bohr) :")',advance='no') do ell=0,pseudo(i_species)%lmax write(lun,fmt='(x,"l=",i1,f6.3)',advance='no') ell,local_and_vkb%core_radius(ell) From 9248f1e2d56f182c9092b6402f7b878be34b75e3 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 18 Sep 2024 11:07:21 +0100 Subject: [PATCH 216/249] Use one system.make file for all compilations Changed PostProcessing and BasisGeneration to use the system.make file from src/system so only one is needed --- tools/BasisGeneration/Makefile | 19 ++++++++++++++++++- tools/PostProcessing/Makefile | 19 ++++++++++++++++++- 2 files changed, 36 insertions(+), 2 deletions(-) diff --git a/tools/BasisGeneration/Makefile b/tools/BasisGeneration/Makefile index 020359289..9df533359 100644 --- a/tools/BasisGeneration/Makefile +++ b/tools/BasisGeneration/Makefile @@ -1,7 +1,24 @@ TARGET = MakeIonFiles default: $(TARGET) .SUFFIXES: .f90 -include system.make +#Include system-dependent variables +ifneq ($(SYSTEM),) +$(info System is $(SYSTEM)) +SYSTEM_PATH = ../../src/system/system.$(SYSTEM).make +else +SYSTEM_PATH=../../src/system/system.make +endif +ifneq ("$(wildcard $(SYSTEM_PATH))","") +$(info Building using system file $(SYSTEM_PATH)) +include $(SYSTEM_PATH) +else +$(info Cannot find system file $(SYSTEM_PATH). Please make one,) +$(info using system/system.example.make as an example, or choose) +$(info an existing file from the system directory using make SYSTEM=label) +$(info to select system/system.label.make) +$(error Compilation aborted.) +endif + COMMENT = verstr.f90 ECHOSTR = @echo SHELL = /bin/sh diff --git a/tools/PostProcessing/Makefile b/tools/PostProcessing/Makefile index f3330ddaf..a28066863 100644 --- a/tools/PostProcessing/Makefile +++ b/tools/PostProcessing/Makefile @@ -1,7 +1,24 @@ TARGET = PostProcessCQ default: $(TARGET) .SUFFIXES: .f90 -include system.make +#Include system-dependent variables +ifneq ($(SYSTEM),) +$(info System is $(SYSTEM)) +SYSTEM_PATH = ../../src/system/system.$(SYSTEM).make +else +SYSTEM_PATH=../../src/system/system.make +endif +ifneq ("$(wildcard $(SYSTEM_PATH))","") +$(info Building using system file $(SYSTEM_PATH)) +include $(SYSTEM_PATH) +else +$(info Cannot find system file $(SYSTEM_PATH). Please make one,) +$(info using system/system.example.make as an example, or choose) +$(info an existing file from the system directory using make SYSTEM=label) +$(info to select system/system.label.make) +$(error Compilation aborted.) +endif + COMMENT = verstr.f90 ECHOSTR = @echo From 78e947977c12c1cefed3d7eec1fb545dba827b43 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 19 Sep 2024 10:26:43 +0100 Subject: [PATCH 217/249] Change matX to matXatomf and fix bug We actually build matXatomf so change this throughout EXX. Intermittent bug due to pointer assignment fixed. --- src/exx_kernel_default.f90 | 48 +++++++++++++++++++------------------- 1 file changed, 24 insertions(+), 24 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 1c1863f0f..5dc62d0b0 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -12,7 +12,7 @@ !! exx_kernel_default !! !! PURPOSE -!! Holds the routines to compute exact exchange matrix (matX) +!! Holds the routines to compute exact exchange matrix (matXatomf) !! Parallelized version deriving from multiply_kernel_default !! !! AUTHOR @@ -106,7 +106,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! use matrix_data, only: Hrange, Srange, Xrange, SXrange use mult_module, only: S_X_SX, mat_p, mult - use mult_module, only: matX, matK, matrix_scale, matrix_trace + use mult_module, only: matXatomf, matK, matrix_scale, matrix_trace use mult_module, only: matrix_product_trace, matrix_product_trace_length use mult_module, only: return_matrix_value, matrix_pos use mult_module, only: store_matrix_value, store_matrix_value_pos @@ -321,7 +321,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) ! !============================================================================================================== ! - call matrix_scale(zero,matX( exxspin )) + call matrix_scale(zero,matXatomf( exxspin )) ! call start_timer(tmr_std_exx_kernel) ! @@ -478,11 +478,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) call m_kern_exx_cri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem,ibndimj_rem, & b_rem, & - mat_p(matX( exxspin ))%matrix, & + mat_p(matXatomf( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & - mat_p(matX( exxspin ))%length) + mat_p(matXatomf( exxspin ))%length) else if ( scheme == 2 ) then @@ -491,11 +491,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem, & b_rem, & - mat_p(matX( exxspin ))%matrix, & + mat_p(matXatomf( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & - mat_p(matX( exxspin ))%length, backup_eris) + mat_p(matXatomf( exxspin ))%length, backup_eris) else if (scheme == 3 ) then @@ -511,11 +511,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem, & b_rem, & - mat_p(matX( exxspin ))%matrix, & + mat_p(matXatomf( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & - mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. ) + mat_p(matXatomf( exxspin ))%length, nb_eris, get_exx, .false. ) if (iprint_exx > 5) write(io_lun,*) 'Proc :', myid, & @@ -548,11 +548,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem, & b_rem, & - mat_p(matX( exxspin ))%matrix, & + mat_p(matXatomf( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & - mat_p(matX( exxspin ))%length, nb_eris, get_exx, exx_filter ) + mat_p(matXatomf( exxspin ))%length, nb_eris, get_exx, exx_filter ) end if ! !call my_barrier() @@ -565,11 +565,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) call m_kern_exx_eri( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem, & b_rem, & - mat_p(matX( exxspin ))%matrix, & + mat_p(matXatomf( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & - mat_p(matX( exxspin ))%length, backup_eris) + mat_p(matXatomf( exxspin ))%length, backup_eris) else ! @@ -581,11 +581,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem, & b_rem, & - mat_p(matX( exxspin ))%matrix, & + mat_p(matXatomf( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & - mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. ) + mat_p(matXatomf( exxspin ))%length, nb_eris, get_exx, .false. ) end if else if ( scheme == -1 ) then @@ -598,11 +598,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) call m_kern_exx_dummy( k_off,kpart,ib_nd_acc_rem,ibind_rem,nbnab_rem,& ibpart_rem,ibseq_rem, & b_rem, & - mat_p(matX( exxspin ))%matrix, & + mat_p(matXatomf( exxspin ))%matrix, & mult(S_X_SX)%ahalo,mult(S_X_SX)%chalo,mult(S_X_SX)%ltrans, & mult(S_X_SX)%bmat(1)%mx_abs,mult(S_X_SX)%parts%mx_mem_grp, & lenb_rem, & - mat_p(matX( exxspin ))%length, nb_eris, get_exx, .false. ) + mat_p(matXatomf( exxspin ))%length, nb_eris, get_exx, .false. ) end if @@ -1299,8 +1299,6 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & dv = grid_spacing**3 count = 0 should_allocate = exx_alloc .and. (.not. exx_gto) - should_allocate = .true. - !print*, should_allocate ! !!$ !!$ ****[ k loop ]**** @@ -1366,10 +1364,12 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & call get_iprimdat(ia,kg,ni,i_in_prim,np,.true.,unit_exx_debug) ! if ( should_allocate ) call exx_mem_alloc(extent,ia%nsup,0,'phi_i_1d_buffer','alloc') - phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer - ! - if (.not. exx_gto) call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & - ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) + if(.not.exx_gto) then + phi_i(1:2*extent+1, 1:2*extent+1, 1:2*extent+1, 1:ia%nsup) => phi_i_1d_buffer + ! + call exx_phi_on_grid(inode,ia%ip,ia%spec,extent, & + ia%xyz,ia%nsup,phi_i,r_int,xyz_zero) + end if ! !!$ !!$ ****[ j loop ]**** @@ -1417,7 +1417,7 @@ subroutine m_kern_exx_eri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & !$omp private(nsf_jb,work_out_3d,work_in_3d,ewald_charge,Ome_kj_1d_buffer,Ome_kj,ncaddr, & !$omp i_nt,j_nt,k_nt,l_nt) ! - Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer + if(.not.exx_gto) Ome_kj(1:2*extent+1, 1:2*extent+1, 1:2*extent+1) => Ome_kj_1d_buffer !$omp do schedule(dynamic) jb_loop: do nsf_jb = 1, jb%nsup ! From e102f9d53b0480f5ae5e39700fecbe674d4a2cf6 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 19 Sep 2024 13:32:22 +0100 Subject: [PATCH 218/249] Added grid spacing option to input --- docs/convergence.rst | 8 +++++++- docs/input-output.rst | 2 +- docs/input_tags.rst | 6 ++++++ src/initial_read_module.f90 | 9 +++++++-- 4 files changed, 21 insertions(+), 4 deletions(-) diff --git a/docs/convergence.rst b/docs/convergence.rst index e0448b71e..a1b3b01b9 100644 --- a/docs/convergence.rst +++ b/docs/convergence.rst @@ -36,7 +36,13 @@ cutoff is set with the parameter: Grid.GridCutoff E where ``E`` is an energy in Hartrees. The grid spacing can also be -set manually, by specifying the number of grid points in each +set manually (in Bohr radii): + + :: + + Grid.GridSpacing d + +Or it can be set by specifying the number of grid points in each direction: :: diff --git a/docs/input-output.rst b/docs/input-output.rst index 68e2dbdd9..c8ea2427a 100644 --- a/docs/input-output.rst +++ b/docs/input-output.rst @@ -30,7 +30,7 @@ Full documentation can be found in :ref:`input_tags`. * ``Diag.MPMesh`` T/F * ``Diag.MPMeshX`` (and ``Y`` and ``Z``) N * ``Diag.GammaCentred`` T/F -* ``Grid.GridCutoff`` Energy in Ha (sets a grid spacing :math:`\delta x = \pi/\sqrt{2E}` for cutoff E in Ha) +* ``Grid.GridCutoff`` Energy in Ha (sets a grid spacing :math:`\delta x = \pi/\sqrt{2E}` for cutoff E in Ha; this spacing can also be set manually using ``Grid.GridSpacing`` in Bohr) * ``AtomMove.NumSteps`` N * ``AtomMove.MaxForceTol`` in Ha/bohr * ``AtomMove.OptCell`` T/F (optimises simulation cell size) diff --git a/docs/input_tags.rst b/docs/input_tags.rst index 7d4ab7344..0a1ae7a6a 100644 --- a/docs/input_tags.rst +++ b/docs/input_tags.rst @@ -395,6 +395,12 @@ Grid.GridCutoff (*real*) Default: 50 Ha. +Grid.GridSpacing (*real*) + As an alternative, the grid spacing in Bohr radii can be set (the code will determine a number + of grid points that will be below this value) + + Default: zero (value taken from Grid.GridCutoff above) + Go to :ref:`top `. .. _input_minE: diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index d07d7bba6..8c4821369 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -974,7 +974,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& ! spin polarisation logical :: flag_spin_polarisation real(double) :: sum_elecN_spin - real(double) :: charge_tmp + real(double) :: charge_tmp, GridSpacing ! Set defaults vary_mu = .true. @@ -1159,7 +1159,12 @@ subroutine read_input(start, start_L, titles, vary_mu,& ! ! ! Default to 50 Ha cutoff for grid - GridCutoff = fdf_double('Grid.GridCutoff',50.0_double) + GridSpacing = fdf_double('Grid.GridSpacing',zero) + if(GridSpacing>zero) then + GridCutoff = half*(pi/GridSpacing)*(pi/GridSpacing) + else + GridCutoff = fdf_double('Grid.GridCutoff',50.0_double) + end if ! Grid points n_grid_x = fdf_integer('Grid.PointsAlongX',0) n_grid_y = fdf_integer('Grid.PointsAlongY',0) From 205c83bf583350768c4ac5fbceaab6593c35cd7d Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 19 Sep 2024 13:50:59 +0100 Subject: [PATCH 219/249] Added k-point spacing parameter The k-point grid can now be specified by a reciprocal space mesh size --- docs/groundstate.rst | 6 ++++++ docs/input_tags.rst | 8 +++++++- src/initial_read_module.f90 | 17 ++++++++++++----- 3 files changed, 25 insertions(+), 6 deletions(-) diff --git a/docs/groundstate.rst b/docs/groundstate.rst index 6812e8469..faf796f26 100644 --- a/docs/groundstate.rst +++ b/docs/groundstate.rst @@ -101,6 +101,12 @@ arbitrary vector from the origin of the Brillouin zone, by specifying: Diag.MPShiftY 0.0 Diag.MPShiftZ 0.0 +For the Monkhorst-Pack approach, instead of specifying the number of +points in x, y and z explicitly, they can be set automatically by giving +a spacing in reciprocal space: ``Diag.dk`` where units are inverse Bohr +radii. The number of points will be chosen so that :math:`2\pi/(a\times dk)` +is less than the value specified. + Alternatively, the points in reciprocal space can be specified explicitly by giving a number of points and their locations and weights: diff --git a/docs/input_tags.rst b/docs/input_tags.rst index 0a1ae7a6a..307c65f45 100644 --- a/docs/input_tags.rst +++ b/docs/input_tags.rst @@ -668,7 +668,13 @@ Diag.GammaCentred (*boolean*) Selects Monkhorst-Pack mesh centred on the Gamma point *default*: F - + +Diag.dk (*real*) + Sets the number of k-points in the Monkhorst-Pack method so that the spacing + in reciprocal space is less than the specified value. + + *default*: 0.0 + Diag.PaddingHmatrix (*boolean*) Setting this flag allows the Hamiltonian and overlap matrices to be made larger than their physical size, so that ScaLAPACK block sizes can diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index 8c4821369..e04def35e 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -3016,7 +3016,7 @@ subroutine readDiagInfo character(len=80) :: sub_name = "readDiagInfo" type(cq_timer) :: backtrace_timer integer :: stat, i, j, k, nk_st, nkp_lines - real(double) :: a, sum, dkx, dky, dkz + real(double) :: a, sum, dkx, dky, dkz, dk integer :: proc_per_group logical :: ms_is_prime @@ -3286,11 +3286,18 @@ subroutine readDiagInfo ! Read Monkhorst-Pack mesh coefficients ! Default is Gamma point only if(iprint_init>1.AND.inode==ionode) & - write(io_lun,fmt='(/8x,"Reading Monkhorst-Pack Kpoint mesh"//)') + write(io_lun,fmt='(/8x,"Using Monkhorst-Pack Kpoint mesh"//)') flag_gamma = fdf_boolean('Diag.GammaCentred',.false.) - mp(1) = fdf_integer('Diag.MPMeshX',1) - mp(2) = fdf_integer('Diag.MPMeshY',1) - mp(3) = fdf_integer('Diag.MPMeshZ',1) + dk = fdf_double('Diag.dk',zero) + if(dk>zero) then + mp(1) = ceiling(two*pi/(dk*rcellx)) + mp(2) = ceiling(two*pi/(dk*rcelly)) + mp(3) = ceiling(two*pi/(dk*rcellz)) + else + mp(1) = fdf_integer('Diag.MPMeshX',1) + mp(2) = fdf_integer('Diag.MPMeshY',1) + mp(3) = fdf_integer('Diag.MPMeshZ',1) + end if if(iprint_init>0.AND.inode==ionode) then if(flag_gamma) then write (io_lun,fmt='(/8x,a, i3," x ",i3," x ",i3," gamma-centred")') & From fe7a7ce4f240397b8018a137cd9bd8037282a0ce Mon Sep 17 00:00:00 2001 From: Tsuyoshi Miyazaki Date: Fri, 18 Oct 2024 16:52:25 +0900 Subject: [PATCH 220/249] Changed the default setting of Diag.BlockSizeR and C With this version, Default setting: Padding H = True Padding H = true and Diag.BlockSizeR = Diag.BlockSizeC = 32 If users want to change the block size to check the efficiency, they should add one line Diag.BlockSizeR INT when PaddingH = False the size of Hamiltonian is the # of matrix_size Diag.BlockSieR and BlockSizeC are set as in the old version of Conquest. (Even with the present version, the default value of Padding H = 'true', though Diag.BlockSizeR or C is not defined if they are not specified.) --- src/initial_read_module.f90 | 26 ++++++++++++++++---------- 1 file changed, 16 insertions(+), 10 deletions(-) diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index e04def35e..f266d332d 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -3102,14 +3102,18 @@ subroutine readDiagInfo ! padH or not :temporary? flag_padH = fdf_boolean('Diag.PaddingHmatrix',.true.) - if(fdf_defined('Diag.BlockSizeR')) then + if(flag_padH) then + ! default block size is 32 (we may change this value in the future) + block_size_r = fdf_integer('Diag.BlockSizeR',32) + block_size_c = fdf_integer('Diag.BlockSizeC',block_size_r) + if(block_size_c .ne. block_size_r) then + call cq_warn(sub_name,'PaddingHmatrix: block_size_c needs to be block_size_r') + block_size_c = block_size_r + endif + else ! flag_padH is false + if(fdf_defined('Diag.BlockSizeR')) then block_size_r = fdf_integer('Diag.BlockSizeR',1) block_size_c = fdf_integer('Diag.BlockSizeC',1) - if(flag_padH) then - if(block_size_c .ne. block_size_r) & - call cq_abort('PaddingHmatrix: block_size_c needs to be block_size_r') - block_size_c = block_size_r - else a = real(matrix_size)/real(block_size_r) if(a - real(floor(a))>1e-8_double) & call cq_abort('block_size_r not a factor of matrix size ! ',& @@ -3118,12 +3122,12 @@ subroutine readDiagInfo if(a - real(floor(a))>1e-8_double) & call cq_abort('block_size_c not a factor of matrix size ! ',& matrix_size, block_size_c) - endif - else if ( ms_is_prime ) then + else if ( ms_is_prime ) then block_size_r = 1 block_size_c = block_size_r + call cq_warn(sub_name,'Use of PaddingHmatrix is recommended.') call cq_warn(sub_name,'prime: set block_size_c = block_size_r = 1 ') - else + else ! done = .false. block_size_r = matrix_size/max(proc_rows,proc_cols)+1 do while(.NOT.done) @@ -3139,7 +3143,9 @@ subroutine readDiagInfo end if end if block_size_c = block_size_r - end if + end if + endif ! flag_padH is True or False + if(iprint_init>1.AND.inode==ionode) then write(io_lun,2) block_size_r, block_size_c write(io_lun,3) proc_rows, proc_cols From 598ea034adfacc82b5ad9c93679807e47266fbd4 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 24 Oct 2024 15:24:58 +0100 Subject: [PATCH 221/249] Made pseudopotential read compatible with new code The update to ion files to include information on the type of pseudopotential (ONCV or HGH) was not taken into account in the pseudopotential reading code; this fixes the bug. --- src/pseudo_tm_info.f90 | 17 ++++++++++++++--- 1 file changed, 14 insertions(+), 3 deletions(-) diff --git a/src/pseudo_tm_info.f90 b/src/pseudo_tm_info.f90 index fcc3ea170..3a02a6880 100644 --- a/src/pseudo_tm_info.f90 +++ b/src/pseudo_tm_info.f90 @@ -1052,9 +1052,20 @@ subroutine read_header_tmp(n_orbnl, lmax_basis, n_pjnl, zval, z, unit, xc_func, if(leqi(trim_line(2:4),'ATM')) pseudo_type = 1 ! Siesta-type end if else if (leqi(trim_line(1:14),' Date: Thu, 31 Oct 2024 15:28:19 +0000 Subject: [PATCH 222/249] Symmetrize the X matrix Introduce symmetrization of X matrix --- src/exx_kernel_default.f90 | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/src/exx_kernel_default.f90 b/src/exx_kernel_default.f90 index 5dc62d0b0..425d5f8aa 100644 --- a/src/exx_kernel_default.f90 +++ b/src/exx_kernel_default.f90 @@ -108,8 +108,9 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) use mult_module, only: S_X_SX, mat_p, mult use mult_module, only: matXatomf, matK, matrix_scale, matrix_trace use mult_module, only: matrix_product_trace, matrix_product_trace_length - use mult_module, only: return_matrix_value, matrix_pos + use mult_module, only: return_matrix_value, matrix_pos, matrix_sum use mult_module, only: store_matrix_value, store_matrix_value_pos + use mult_module, only: matrix_transpose, allocate_temp_matrix, free_temp_matrix, matX, S_trans use memory_module, only: write_mem_use, reg_alloc_mem, reg_dealloc_mem, type_dbl, type_int use species_module, only: nsf_species ! @@ -180,7 +181,7 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) integer :: maxsuppfuncs, nb_eris type(cq_timer) :: backtrace_timer - integer :: backtrace_level + integer :: backtrace_level, mattmp ! !============================================================================================================== @@ -607,6 +608,11 @@ subroutine get_X_matrix( exxspin, scheme, backup_eris, niter, siter, level ) end if end do ! End of the kpart=1,ahalo%np_in_halo loop ! + ! Symmetrise the matrix: note that this needs to be made compatiable with MSSF + mattmp = allocate_temp_matrix(Srange,S_trans) + call matrix_transpose(matX(exxspin),mattmp) + call matrix_sum(half,matXatomf(exxspin),half,mattmp) + call free_temp_matrix(mattmp) ! ! call start_timer(tmr_std_exx_dealloc) @@ -1026,7 +1032,6 @@ subroutine m_kern_exx_cri(k_off, kpart, ib_nd_acc, ibaddr, nbnab, & ahalo%lab_hcell(kpart),'k',.true.,unit_exx_debug) ! if ( exx_alloc ) call exx_mem_alloc(extent,kg%nsup,0,'phi_k','alloc') - call exx_phi_on_grid(inode,kg%global_num,kg%spec,extent, & xyz_zero,kg%nsup,phi_k,r_int,xyz_zero) ! From 842569e706fbc32f5792a312ab0ce68e054953fc Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 31 Oct 2024 15:53:08 +0000 Subject: [PATCH 223/249] Remove double application of alpha The scaling factor alpha was being applied twice in matrix_sum; now fixed. --- src/mult_module.f90 | 1 - 1 file changed, 1 deletion(-) diff --git a/src/mult_module.f90 b/src/mult_module.f90 index b003e388c..83198ec78 100644 --- a/src/mult_module.f90 +++ b/src/mult_module.f90 @@ -2703,7 +2703,6 @@ subroutine matrix_sum(alpha, A, beta, B) if (matrix_index(B) < 1 .or. matrix_index(B) > mx_matrices) & call cq_abort("Matrix error in matrix_sum: ", & matrix_index(B), B) - call scal(mat_p(A)%length, alpha, mat_p(A)%matrix, 1) call matrix_add(alpha, mat_p(A)%matrix, mat_p(A)%length, & mat(:,matrix_index(A)), beta, mat_p(B)%matrix, & mat_p(B)%length, mat(:,matrix_index(B)), & From fd3240293f19a4dc0acd89b7c96c308445042c4a Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 31 Oct 2024 17:45:36 +0000 Subject: [PATCH 224/249] Updated reference output for symmetric X matrix Tests 4 and 6 in f-exx-opt updated --- .../Conquest_out.ref | 36 +++++++++--------- .../Conquest_out.ref | 38 ++++++++++--------- 2 files changed, 39 insertions(+), 35 deletions(-) diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref index 8e97c4091..9b92bb40e 100644 --- a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref @@ -34,9 +34,9 @@ Default k-point sampling of Gamma point only - This job was run on 2023/11/30 at 18:41 +0100 - Code was compiled on 2023/11/30 at 17:50 +0100 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-164-ga1b33add + This job was run on 2024/10/31 at 17:19 +0000 + Code was compiled on 2024/10/31 at 17:04 +0000 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-252-g3569739a Job title: isolated C2H4 with PBE0 Job to be run: static calculation @@ -57,28 +57,30 @@ | 2 12.011 4.000 6.576 13 C | -------------------------------------------------------- - The calculation will be performed on 4 processes + The calculation will be performed on 1 process The calculation will be performed on 1 thread + Using the default matrix multiplication kernel + The functional used will be hyb PBE0 - PulayMixSC: Reached SCF tolerance of 0.76704E-07 after 13 iterations + PulayMixSC: Reached SCF tolerance of 0.46847E-07 after 12 iterations | Number of electrons = 12.000010 - |* Harris-Foulkes energy = -14.102274671820403 Ha + |* Harris-Foulkes energy = -14.102208349756978 Ha force: Forces on atoms (Ha/a0) force: Atom X Y Z - force: 1 0.0004796013 -0.0000000000 -0.0238436375 - force: 2 0.0005315662 0.0000000000 0.0237540243 - force: 3 0.0563034538 0.0000000000 -0.0368826786 - force: 4 0.0562097539 0.0000000000 0.0369369251 - force: 5 -0.0567147879 0.0000000000 0.0371320973 - force: 6 -0.0568080481 0.0000000000 -0.0370933325 + force: 1 0.0000000000 0.0000000000 -0.0244406997 + force: 2 0.0000000000 0.0000000000 0.0244406997 + force: 3 0.0566520803 0.0000000000 -0.0371086847 + force: 4 0.0566520803 0.0000000000 0.0371086847 + force: 5 -0.0566520803 0.0000000000 0.0371086847 + force: 6 -0.0566520803 0.0000000000 -0.0371086847 - force: Maximum force : 0.05680805(Ha/a0) on atom 6 in x direction - force: Force Residual: 0.05684188 Ha/a0 - force: Total stress: -1.01490776 -0.00139755 -1.01029478 GPa + force: Maximum force : 0.05665208(Ha/a0) on atom 3 in x direction + force: Force Residual: 0.05706830 Ha/a0 + force: Total stress: -1.01748212 -0.00139125 -1.01659503 GPa BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file @@ -90,6 +92,6 @@ Warnings written to file Conquest_warnings; please check - Max total mem use is 2041.144 MB + Max total mem use is 423.273 MB - Total run time was: 25.272 seconds + Total run time was: 28.596 seconds diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref index dcb4c93c2..3d6cc203d 100644 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref @@ -34,9 +34,9 @@ Default k-point sampling of Gamma point only - This job was run on 2024/04/24 at 18:46 +0200 - Code was compiled on 2024/03/25 at 16:34 +0100 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-215-gc00a071c + This job was run on 2024/10/31 at 17:21 +0000 + Code was compiled on 2024/10/31 at 17:04 +0000 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-252-g3569739a Job title: isolated C2H4 with PBE0 Job to be run: static calculation @@ -57,28 +57,30 @@ | 2 12.011 4.000 6.576 9 C | -------------------------------------------------------- - The calculation will be performed on 4 processes + The calculation will be performed on 1 process - The calculation will be performed on 2 threads + The calculation will be performed on 1 thread + + Using the default matrix multiplication kernel The functional used will be hyb PBE0 - PulayMixSC: Reached SCF tolerance of 0.55970E-07 after 11 iterations + PulayMixSC: Reached SCF tolerance of 0.65694E-07 after 11 iterations | Number of electrons = 12.000000 - |* Harris-Foulkes energy = -14.028830939468907 Ha + |* Harris-Foulkes energy = -14.028885476564181 Ha force: Forces on atoms (Ha/a0) force: Atom X Y Z - force: 1 -0.0006939243 0.0000000000 -0.0384822038 - force: 2 -0.0006235821 -0.0000000000 0.0384957819 - force: 3 0.0538283496 0.0000000000 -0.0297448753 - force: 4 0.0536942132 0.0000000000 0.0296363377 - force: 5 -0.0531308562 0.0000000000 0.0292335571 - force: 6 -0.0530780764 0.0000000000 -0.0291384102 + force: 1 0.0000000000 0.0000000000 -0.0385818284 + force: 2 0.0000000000 0.0000000000 0.0385818284 + force: 3 0.0533158561 0.0000000000 -0.0293940660 + force: 4 0.0533158561 0.0000000000 0.0293940660 + force: 5 -0.0533158561 0.0000000000 0.0293940660 + force: 6 -0.0533158561 0.0000000000 -0.0293940660 - force: Maximum force : 0.05382835(Ha/a0) on atom 3 in x direction - force: Force Residual: 0.05454528 Ha/a0 - force: Total stress: -0.95572370 -0.00138926 -0.92184508 GPa + force: Maximum force : 0.05331586(Ha/a0) on atom 5 in x direction + force: Force Residual: 0.05447244 Ha/a0 + force: Total stress: -0.95361252 -0.00139194 -0.92138971 GPa BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file @@ -90,6 +92,6 @@ Warnings written to file Conquest_warnings; please check - Max total mem use is 169.528 MB + Max total mem use is 455.127 MB - Total run time was: 539.323 seconds + Total run time was: 1047.583 seconds From f873ac9cdc0be686b80126a68a4ccdb82d977fbd Mon Sep 17 00:00:00 2001 From: Augustin Lu <59640670+AugustinLu@users.noreply.github.com> Date: Mon, 4 Nov 2024 20:48:40 +0900 Subject: [PATCH 225/249] Add stress to extXYZ file. --- src/control.f90 | 26 ++++++++++++++------------ src/io_module.f90 | 15 +++++++++++++-- src/md_misc_module.f90 | 10 ++++++---- 3 files changed, 33 insertions(+), 18 deletions(-) diff --git a/src/control.f90 b/src/control.f90 index 505d0b5d0..36fbd69af 100644 --- a/src/control.f90 +++ b/src/control.f90 @@ -139,6 +139,8 @@ module control !! coordinates. !! 2022/09/16 16:51 dave !! Added SQNM options for ion/cell optimisation (only partly complete) +!! 2024/11/04 Augustin Lu +!! Added stress to write_extxyz call !! SOURCE !! subroutine control_run(fixed_potential, vary_mu, total_energy) @@ -147,7 +149,7 @@ subroutine control_run(fixed_potential, vary_mu, total_energy) use dimens, only: r_core_squared, r_h use GenComms, only: my_barrier, cq_abort, cq_warn use pseudopotential_data, only: set_pseudopotential - use force_module, only: tot_force + use force_module, only: tot_force, stress use minimise, only: get_E_and_F use global_module, only: runtype, flag_self_consistent, & flag_out_wf, flag_write_DOS, wf_self_con, & @@ -188,7 +190,7 @@ subroutine control_run(fixed_potential, vary_mu, total_energy) endif call get_E_and_F(fixed_potential, vary_mu, total_energy,& flag_ff, flag_wf, level=backtrace_level) - if (flag_write_extxyz) call write_extxyz('trajectory.xyz', total_energy, tot_force) + if (flag_write_extxyz) call write_extxyz('trajectory.xyz', total_energy, tot_force,stress) ! else if ( leqi(runtype, 'cg') ) then if (flag_opt_cell) then @@ -320,7 +322,7 @@ subroutine cg_run(fixed_potential, vary_mu, total_energy) safemin2, cg_line_min, safe, adapt_backtrack, backtrack use GenComms, only: gsum, myid, inode, ionode use GenBlas, only: dot - use force_module, only: tot_force + use force_module, only: tot_force, stress use io_module, only: write_atomic_positions, pdb_template, & check_stop, write_xsf, write_extxyz, & print_atomic_positions, return_prefix @@ -496,7 +498,7 @@ subroutine cg_run(fixed_potential, vary_mu, total_energy) end if call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) if (flag_write_xsf) call write_xsf('trajectory.xsf', iter) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Analyse forces g0 = dot(length, tot_force, 1, tot_force, 1) call get_maxf(max) @@ -1558,7 +1560,7 @@ subroutine lbfgs(fixed_potential, vary_mu, total_energy) use move_atoms, only: updateL, updateLorK, updateSFcoeff use GenComms, only: gsum, myid, inode, ionode, gcopy, my_barrier use GenBlas, only: dot - use force_module, only: tot_force + use force_module, only: tot_force, stress use io_module, only: write_atomic_positions, pdb_template, & check_stop, write_xsf, write_extxyz use memory_module, only: reg_alloc_mem, reg_dealloc_mem, type_dbl @@ -1718,7 +1720,7 @@ subroutine lbfgs(fixed_potential, vary_mu, total_energy) ! Add call to write_atomic_positions and write_xsf (2020/01/17: smujahed) call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) if (flag_write_xsf) call write_xsf('trajectory.xsf', iter) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Build q do i=iter, iter_low, -1 ! Indexing @@ -1848,7 +1850,7 @@ subroutine sqnm(fixed_potential, vary_mu, total_energy) use move_atoms, only: single_step, backtrack_linemin use GenComms, only: myid, inode, ionode use GenBlas, only: dot, syev - use force_module, only: tot_force + use force_module, only: tot_force, stress use io_module, only: write_atomic_positions, pdb_template, write_extxyz, & check_stop, write_xsf, print_atomic_positions, return_prefix use memory_module, only: reg_alloc_mem, reg_dealloc_mem, type_dbl @@ -2028,7 +2030,7 @@ subroutine sqnm(fixed_potential, vary_mu, total_energy) ! Add call to write_atomic_positions and write_xsf (2020/01/17: smujahed) call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) if (flag_write_xsf) call write_xsf('trajectory.xsf', iter) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Build significant subspace Sij = zero omega = zero @@ -2438,7 +2440,7 @@ subroutine cell_sqnm(fixed_potential, vary_mu, total_energy) ! Add call to write_atomic_positions and write_xsf (2020/01/17: smujahed) call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) if (flag_write_xsf) call write_xsf('trajectory.xsf', iter) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Build significant subspace Sij = zero omega = zero @@ -2888,7 +2890,7 @@ subroutine full_sqnm(fixed_potential, vary_mu, total_energy) ! Add call to write_atomic_positions and write_xsf (2020/01/17: smujahed) call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) if (flag_write_xsf) call write_xsf('trajectory.xsf', iter) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Build significant subspace Sij = zero omega = zero @@ -3288,7 +3290,7 @@ subroutine cell_cg_run(fixed_potential, vary_mu, total_energy) rcellx, d_units(dist_units), rcelly, d_units(dist_units), rcellz, d_units(dist_units) end if call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Analyse Stresses and energies dH = enthalpy1 - enthalpy0 volume = rcellx*rcelly*rcellz @@ -4356,7 +4358,7 @@ subroutine full_cg_run_single_vector(fixed_potential, vary_mu, total_energy) end if call write_atomic_positions("UpdatedAtoms.dat", trim(pdb_template)) if (flag_write_xsf) call write_xsf('trajectory.xsf', iter) - if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force) + if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) call write_extxyz('trajectory.xyz', energy1, tot_force, stress) ! Analyse forces and stress g0 = dot(length-3, tot_force, 1, tot_force, 1) diff --git a/src/io_module.f90 b/src/io_module.f90 index 0c6c3e2fb..d23a0089f 100644 --- a/src/io_module.f90 +++ b/src/io_module.f90 @@ -2870,10 +2870,11 @@ end subroutine write_xsf !! CREATION DATE !! 2021/10/18 !! MODIFICATION HISTORY - !! + !! 2024/11/04 Augustin Lu + !! Add stress tensor !! SOURCE !! - subroutine write_extxyz(filename, energy0, atom_force) + subroutine write_extxyz(filename, energy0, atom_force, stress_tensor) use datatypes use timer_module @@ -2889,6 +2890,7 @@ subroutine write_extxyz(filename, energy0, atom_force) character(len=*) :: filename real(double) :: energy0 real(double), dimension(3,ni_in_cell) :: atom_force + real(double), dimension(3,3) :: stress_tensor ! Local variables integer :: lun, i, j, title_length @@ -2896,6 +2898,8 @@ subroutine write_extxyz(filename, energy0, atom_force) character(len=432) :: comment character(len=45) :: vec_a, vec_b, vec_c, energy_str character(len=80) :: titles_xyz + character(len=135) :: stress_str + real(double) :: for_conv_loc, en_conv_loc, dist_conv_loc if(inode==ionode) then @@ -2930,6 +2934,13 @@ subroutine write_extxyz(filename, energy0, atom_force) comment=TRIM(comment)//' Properties=species:S:1:pos:R:3:forces:R:3 potential_energy=' write(energy_str,'(f0.8)') energy0 * en_conv_loc comment = TRIM(comment)//TRIM(energy_str)//' pbc="T T T" ' + + ! Convert each row to string + write(stress_str(1:45), '(3f15.8)') stress_tensor(1,1), stress_tensor(1,2), stress_tensor(1,3) + write(stress_str(46:90), '(3f15.8)') stress_tensor(2,1), stress_tensor(2,2), stress_tensor(2,3) + write(stress_str(91:135), '(3f15.8)') stress_tensor(3,1), stress_tensor(3,2), stress_tensor(3,3) + comment = TRIM(comment)//' stress=" '//TRIM(stress_str)//'" ' + write(lun,'(a)') TRIM(comment) do i=1,ni_in_cell diff --git a/src/md_misc_module.f90 b/src/md_misc_module.f90 index ea750516c..501127b4d 100644 --- a/src/md_misc_module.f90 +++ b/src/md_misc_module.f90 @@ -257,7 +257,7 @@ end subroutine init_md !! 2020/10/07 tsuyoshi !! added deallocation of atom_vels !! SOURCE - !! + !! subroutine end_md(th, baro) use GenComms, only: inode, ionode @@ -313,7 +313,7 @@ end subroutine end_md !! CREATION DATE !! 2018/04/23 11:49 !! SOURCE - !! + !! subroutine integrate_pt(baro, thermo, mdl, velocity, second_call) use numbers @@ -551,8 +551,10 @@ end subroutine get_heat_flux !! MODIFIED !! 2021/10/19 Jianbo Lin !! Added call for extended XYZ output (includes forces) + !! 2024/11/04 Augustin Lu + !! Added stress in call for extended XYZ output !! SOURCE - !! + !! subroutine write_md_data(iter, thermo, baro, mdl, nequil, MDfreq, XSFfreq, XYZfreq) use GenComms, only: inode, ionode @@ -582,7 +584,7 @@ subroutine write_md_data(iter, thermo, baro, mdl, nequil, MDfreq, XSFfreq, XYZfr call write_xsf(md_trajectory_file, iter) end if if (flag_write_extxyz .and. mod(iter,XYZfreq) == 0) then - call write_extxyz('trajectory.xyz', mdl%dft_total_energy, mdl%atom_force) + call write_extxyz('trajectory.xyz', mdl%dft_total_energy, mdl%atom_force, mdl%stress) end if if (flag_heat_flux) call mdl%dump_heat_flux(md_heat_flux_file) if (mod(iter, MDfreq) == 0) then From 46899ed433a181f0c24f0778194728c2ed09cfea Mon Sep 17 00:00:00 2001 From: Augustin Lu <59640670+AugustinLu@users.noreply.github.com> Date: Tue, 5 Nov 2024 19:31:19 +0900 Subject: [PATCH 226/249] Modify unit of output stress from eV to eV/ang**3 by division by cell volume. --- src/io_module.f90 | 16 ++++++++++++---- 1 file changed, 12 insertions(+), 4 deletions(-) diff --git a/src/io_module.f90 b/src/io_module.f90 index d23a0089f..3b3c3c610 100644 --- a/src/io_module.f90 +++ b/src/io_module.f90 @@ -2900,7 +2900,7 @@ subroutine write_extxyz(filename, energy0, atom_force, stress_tensor) character(len=80) :: titles_xyz character(len=135) :: stress_str - real(double) :: for_conv_loc, en_conv_loc, dist_conv_loc + real(double) :: for_conv_loc, en_conv_loc, dist_conv_loc, volume if(inode==ionode) then if (iprint_init>2) write(io_lun, & @@ -2935,10 +2935,18 @@ subroutine write_extxyz(filename, energy0, atom_force, stress_tensor) write(energy_str,'(f0.8)') energy0 * en_conv_loc comment = TRIM(comment)//TRIM(energy_str)//' pbc="T T T" ' + volume = r_super_x*r_super_y*r_super_z*BohrToAng**3 + ! Convert each row to string - write(stress_str(1:45), '(3f15.8)') stress_tensor(1,1), stress_tensor(1,2), stress_tensor(1,3) - write(stress_str(46:90), '(3f15.8)') stress_tensor(2,1), stress_tensor(2,2), stress_tensor(2,3) - write(stress_str(91:135), '(3f15.8)') stress_tensor(3,1), stress_tensor(3,2), stress_tensor(3,3) + write(stress_str(1:45), '(3f15.8)') stress_tensor(1,1)*HaToeV/volume,& + stress_tensor(1,2)*HaToeV/volume,& + stress_tensor(1,3)*HaToeV/volume + write(stress_str(46:90), '(3f15.8)') stress_tensor(2,1)*HaToeV/volume,& + stress_tensor(2,2)*HaToeV/volume,& + stress_tensor(2,3)*HaToeV/volume + write(stress_str(91:135), '(3f15.8)') stress_tensor(3,1)*HaToeV/volume,& + stress_tensor(3,2)*HaToeV/volume,& + stress_tensor(3,3)*HaToeV/volume comment = TRIM(comment)//' stress=" '//TRIM(stress_str)//'" ' write(lun,'(a)') TRIM(comment) From c7b9d69351cf8b0cc1d5d487504c4fee7d0ba35a Mon Sep 17 00:00:00 2001 From: Tsuyoshi Miyazaki Date: Wed, 6 Nov 2024 19:24:37 +0900 Subject: [PATCH 227/249] Removed a bug when Diag.PaddingHmatrix is true for small systems with multiple processes For small systems, the default setting of Diag.BlockSizeR needs to be small using multiple processes. In such cases, I decided to set "Diag.PaddingHmatrix" as false. --- src/ScalapackFormat.f90 | 13 ------------- src/initial_read_module.f90 | 13 ++++++++++--- 2 files changed, 10 insertions(+), 16 deletions(-) diff --git a/src/ScalapackFormat.f90 b/src/ScalapackFormat.f90 index 620716c4e..0ecfe9407 100644 --- a/src/ScalapackFormat.f90 +++ b/src/ScalapackFormat.f90 @@ -283,8 +283,6 @@ subroutine allocate_arrays (nkp) blocks_c = ceiling((real(matrix_size,double)-RD_ERR)/block_size_c) if(blocks_r .ne. blocks_c) call cq_abort("ScalapackFormat: blocks_r /= blocks_c") matrix_size_padH = blocks_r * block_size_r - call check_block_parameters(flag_err) - if(flag_err) call cq_abort("ScalapacFormat: check_block_parameter ",blocks_c, proc_cols) else blocks_r = (matrix_size/block_size_r) blocks_c = (matrix_size/block_size_c) @@ -321,17 +319,6 @@ subroutine allocate_arrays (nkp) call stop_timer(tmr_std_allocation) return 1 format(10x,'AllocArr: block sizes are: ',2i5) - contains - subroutine check_block_parameters(flag_err) - implicit none - logical, intent(out):: flag_err - flag_err=.false. - if(blocks_c < blocks_r) flag_err = .true. - if(blocks_c < proc_cols) flag_err = .true. - !the next one should not be necessary - if(blocks_r < proc_rows) flag_err = .true. - return - end subroutine check_block_parameters end subroutine allocate_arrays !!*** diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index f266d332d..5febff318 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -3015,7 +3015,7 @@ subroutine readDiagInfo ! Local variables character(len=80) :: sub_name = "readDiagInfo" type(cq_timer) :: backtrace_timer - integer :: stat, i, j, k, nk_st, nkp_lines + integer :: stat, i, j, k, nk_st, nkp_lines, nblocks real(double) :: a, sum, dkx, dky, dkz, dk integer :: proc_per_group logical :: ms_is_prime @@ -3110,7 +3110,14 @@ subroutine readDiagInfo call cq_warn(sub_name,'PaddingHmatrix: block_size_c needs to be block_size_r') block_size_c = block_size_r endif - else ! flag_padH is false + nblocks = ceiling((real(matrix_size,double)-RD_ERR)/block_size_r) + if(nblocks < proc_rows .or. nblocks < proc_cols) then + call cq_warn(sub_name,'PaddingHmatrix is forced to be false') + flag_padH = .false. + endif + endif + + if(.not.flag_padH) then if(fdf_defined('Diag.BlockSizeR')) then block_size_r = fdf_integer('Diag.BlockSizeR',1) block_size_c = fdf_integer('Diag.BlockSizeC',1) @@ -3144,7 +3151,7 @@ subroutine readDiagInfo end if block_size_c = block_size_r end if - endif ! flag_padH is True or False + endif ! flag_padH is False if(iprint_init>1.AND.inode==ionode) then write(io_lun,2) block_size_r, block_size_c From 7baa3fb32593ee25701211021c80fdf623cdcfe7 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Wed, 6 Nov 2024 17:53:46 +0000 Subject: [PATCH 228/249] Updated LDA and PBE_PCC inputs Mainly just changing to use equal energies for cutoffs but one or two tweaks also --- pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input | 1 + .../GTH_LDA/Ag_q11/Conquest_ion_input | 1 + .../GTH_LDA/Ag_q19/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input | 1 + .../GTH_LDA/Au_q11/Conquest_ion_input | 1 + .../GTH_LDA/Au_q19/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input | 1 + .../GTH_LDA/Ba_q10/Conquest_ion_input | 4 ++-- .../GTH_LDA/{DO_NOT_USE_Ba_q2 => Ba_q2}/Ba.hgh | 0 .../Conquest_ion_input | 5 +++-- pseudo-and-pao/GTH_LDA/Be_q2/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/C_q4/Conquest_ion_input | 1 + .../GTH_LDA/Ca_q10/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input | 1 + .../GTH_LDA/Cd_q12/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Cl_q7/Conquest_ion_input | 1 + .../GTH_LDA/Co_q17/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input | 1 + .../GTH_LDA/Cr_q14/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input | 1 + .../GTH_LDA/Cu_q11/Conquest_ion_input | 1 + .../GTH_LDA/Cu_q19/Conquest_ion_input | 1 + .../GTH_LDA/DO_NOT_USE_Ta_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input | 1 + .../GTH_LDA/Fe_q16/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input | 1 + .../GTH_LDA/Ga_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input | 1 + .../GTH_LDA/Hf_q12/Conquest_ion_input | 1 + .../GTH_LDA/Hg_q12/Conquest_ion_input | 6 ++++-- pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input | 1 + .../GTH_LDA/In_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input | 1 + .../GTH_LDA/Ir_q17/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input | 1 + .../GTH_LDA/La_q11/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input | 17 +++++++++++++++++ pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh | 4 +++- .../GTH_LDA/Mg_q10/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input | 1 + .../GTH_LDA/Mn_q15/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input | 1 + .../GTH_LDA/Mo_q14/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input | 1 + .../GTH_LDA/Nb_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input | 1 + .../GTH_LDA/Ni_q10/Conquest_ion_input | 1 + .../GTH_LDA/Ni_q18/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input | 1 + .../GTH_LDA/Os_q16/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input | 1 + .../GTH_LDA/Pd_q10/Conquest_ion_input | 1 + .../GTH_LDA/Pd_q18/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input | 1 + .../GTH_LDA/Pt_q10/Conquest_ion_input | 1 + .../GTH_LDA/Pt_q18/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input | 3 +++ pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input | 8 ++++++-- .../GTH_LDA/Re_q15/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input | 1 + .../GTH_LDA/Rh_q17/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input | 1 + .../GTH_LDA/Ru_q16/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input | 1 + .../GTH_LDA/Sc_q11/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input | 1 + .../GTH_LDA/Sr_q10/Conquest_ion_input | 7 +++++-- pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input | 3 +++ .../GTH_LDA/Ta_q13/Conquest_ion_input | 1 + .../GTH_LDA/Tc_q15/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input | 1 + .../GTH_LDA/Ti_q12/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input | 1 + .../GTH_LDA/Tl_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input | 1 + .../GTH_LDA/Zn_q12/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input | 1 + .../GTH_LDA/Zn_q20/Conquest_ion_input | 1 + .../GTH_LDA/Zr_q12/Conquest_ion_input | 1 + pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input | 1 + .../GTH_PBE_PCC/Al_q3/Conquest_ion_input | 3 +-- .../GTH_PBE_PCC/B_q3/Conquest_ion_input | 3 +-- .../GTH_PBE_PCC/C_q4/Conquest_ion_input | 2 +- .../GTH_PBE_PCC/Cl_q7/Conquest_ion_input | 3 +-- .../GTH_PBE_PCC/F_q7/Conquest_ion_input | 4 +--- .../GTH_PBE_PCC/N_q5/Conquest_ion_input | 3 +-- .../GTH_PBE_PCC/O_q6/Conquest_ion_input | 3 +-- .../GTH_PBE_PCC/P_q5/Conquest_ion_input | 3 +-- .../GTH_PBE_PCC/S_q6/Conquest_ion_input | 3 +-- .../GTH_PBE_PCC/Si_q4/Conquest_ion_input | 1 + 128 files changed, 164 insertions(+), 29 deletions(-) rename pseudo-and-pao/GTH_LDA/{DO_NOT_USE_Ba_q2 => Ba_q2}/Ba.hgh (100%) rename pseudo-and-pao/GTH_LDA/{DO_NOT_USE_Ba_q2 => Ba_q2}/Conquest_ion_input (88%) diff --git a/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input index 38e8c05dc..2fdfe0950 100644 --- a/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ag_q1/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com Atom.dE_small_radius 0.003 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input index 4015870c0..13581c1fb 100644 --- a/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ag_q11/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com Atom.dE_small_radius 0.0048 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input index df9226ca0..5b8b046d5 100644 --- a/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ag_q19/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input index 063a17f6b..0a24eb318 100644 --- a/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Al_q3/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Al Atom.PseudopotentialFile Al.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input index a892ab269..88b19ed48 100644 --- a/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ar_q8/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Ar Atom.PseudopotentialFile Ar.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input index 75fbfde6f..e481631ab 100644 --- a/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/As_q5/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile As.hgh Atom.ZetaForm com Atom.dE_small_radius 0.007 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input index ad92eedc8..db39aebe1 100644 --- a/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Au_q1/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Au.hgh Atom.ZetaForm com Atom.dE_small_radius 0.0018 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input index 9c5ae791c..4d6064d83 100644 --- a/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Au_q11/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Au.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input index 4a53df5a1..51dc1a244 100644 --- a/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Au_q19/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Au.hgh Atom.ZetaForm com Atom.dE_small_radius 0.04 Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input index 4c8b9192e..bd5b533fa 100644 --- a/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/B_q3/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block B Atom.PseudopotentialFile B.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ba_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ba_q10/Conquest_ion_input index 84c3e35c5..a8635f5ff 100644 --- a/pseudo-and-pao/GTH_LDA/Ba_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ba_q10/Conquest_ion_input @@ -24,8 +24,8 @@ Atom.BasisBlock BaBlock 6 1 1 5 2 1 # Radii for PAOs (bohr) -4.6 -5.6 +6.8 +8.5 11.6 6.2 11.6 11.6 diff --git a/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ba_q2/Ba.hgh b/pseudo-and-pao/GTH_LDA/Ba_q2/Ba.hgh similarity index 100% rename from pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ba_q2/Ba.hgh rename to pseudo-and-pao/GTH_LDA/Ba_q2/Ba.hgh diff --git a/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ba_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input similarity index 88% rename from pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ba_q2/Conquest_ion_input rename to pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input index 78e2e6c60..31b4130e3 100644 --- a/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ba_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ba_q2/Conquest_ion_input @@ -1,7 +1,7 @@ General.NumberOfSpecies 1 General.PSFormat hgh -General.SolverStep 0.01 -General.SCFMixing 0.3 +General.SolverStep 0.1 +General.SCFMixing 0.05 %block SpeciesLabels 1 Ba @@ -13,6 +13,7 @@ Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.PAO_N_Shells 3 Atom.BasisBlock BaBlock +Atom.Cutoffs ra %endblock # Specify the number of PAOs for each n,l pair and then their radii diff --git a/pseudo-and-pao/GTH_LDA/Be_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Be_q2/Conquest_ion_input index 67fba905d..2e9b10229 100644 --- a/pseudo-and-pao/GTH_LDA/Be_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Be_q2/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Be.hgh Atom.ZetaForm com Atom.dE_small_radius 0.04 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input index 98fc171d0..e27362c2a 100644 --- a/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Be_q4/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Be.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input index 074934501..d9c1a03b9 100644 --- a/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Bi_q5/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Bi.hgh Atom.ZetaForm com Atom.dE_small_radius 0.0020 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input index bb98cd566..dce2dac94 100644 --- a/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Br_q7/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Br.hgh Atom.ZetaForm com Atom.dE_small_radius 0.010 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/C_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/C_q4/Conquest_ion_input index db988052e..802796558 100644 --- a/pseudo-and-pao/GTH_LDA/C_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/C_q4/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block C Atom.PseudopotentialFile C.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input index 5cf813405..d27f08b93 100644 --- a/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ca_q10/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.PseudopotentialFile Ca.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.0100 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input index f33013f9c..4628a97a2 100644 --- a/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ca_q2/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ca.hgh Atom.ZetaForm com Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input index 0dd8fcb01..fc675dbe0 100644 --- a/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cd_q12/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Cd.hgh Atom.ZetaForm com Atom.dE_small_radius 0.003 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input index f5bad7bbc..e2c3fa037 100644 --- a/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cd_q2/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Cd.hgh Atom.ZetaForm com Atom.dE_small_radius 0.002 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cl_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cl_q7/Conquest_ion_input index 26b2ca479..bf41a5a07 100644 --- a/pseudo-and-pao/GTH_LDA/Cl_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cl_q7/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Cl Atom.PseudopotentialFile Cl.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input index fee8551fe..322899544 100644 --- a/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Co_q17/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.PseudopotentialFile Co.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_large_radius_semicore_hgh 0.0001 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input index 607b5ee4a..8d9cf9b5b 100644 --- a/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Co_q9/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Co.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input index 9106efea0..fb5589660 100644 --- a/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cr_q14/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Cr.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_large_radius_semicore_hgh 0.0001 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input index 43fd3b5c2..ae757ace1 100644 --- a/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cr_q6/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Cr.hgh Atom.ZetaForm com Atom.dE_small_radius 0.0055 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input index 36dfed0ea..6704c6469 100644 --- a/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cs_q1/Conquest_ion_input @@ -12,4 +12,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Cs.hgh Atom.ZetaForm com Atom.dE_small_radius 0.01 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input index cf0f86f05..52eca154f 100644 --- a/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cs_q9/Conquest_ion_input @@ -12,4 +12,5 @@ Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.010 Atom.dE_large_radius_semicore_hgh 0.0001 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input index 69e8c36a7..80ec1bd8c 100644 --- a/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cu_q1/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.PseudopotentialFile Cu.hgh Atom.ZetaForm com Atom.dE_small_radius 0.002 Atom.dE_large_radius 0.0005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input index 0bfaf9c64..b2035b1d6 100644 --- a/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cu_q11/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Cu.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input index 8788f9551..1bf7a499a 100644 --- a/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Cu_q19/Conquest_ion_input @@ -10,4 +10,5 @@ General.SCFMixing 0.2 Atom.PseudopotentialFile Cu.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Conquest_ion_input index 7bc03a800..3b77451eb 100644 --- a/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/DO_NOT_USE_Ta_q5/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ta.hgh Atom.ZetaForm com Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input index f0148bdb2..f24856d74 100644 --- a/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/F_q7/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block F Atom.PseudopotentialFile F.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input index f9a288e7d..d04b58980 100644 --- a/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Fe_q16/Conquest_ion_input @@ -12,4 +12,5 @@ Atom.PseudopotentialFile Fe.hgh Atom.ZetaForm com Atom.dE_small_radius 0.04 Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input index f0ca69129..4784919d2 100644 --- a/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Fe_q8/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Fe.hgh Atom.ZetaForm com Atom.dE_small_radius 0.004 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input index 206d31ceb..a24dbe10f 100644 --- a/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ga_q13/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ga.hgh Atom.ZetaForm com Atom.dE_small_radius 0.04 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input index d08fa7394..317a4953f 100644 --- a/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ga_q3/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Ga.hgh Atom.ZetaForm com Atom.dE_small_radius 0.004 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input index de0965d5d..58cd86b31 100644 --- a/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ge_q4/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Ge.hgh Atom.ZetaForm com Atom.dE_small_radius 0.01 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input index a0b895ad7..ca2dfc10f 100644 --- a/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/H_q1/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block H Atom.PseudopotentialFile H.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input index 995d4f03f..46ecdf000 100644 --- a/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/He_q2/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block He Atom.PseudopotentialFile He.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input index c437a8d5a..fdbacaf54 100644 --- a/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Hf_q12/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Hf.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input index 0bd3529d1..98a67a372 100644 --- a/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Hg_q12/Conquest_ion_input @@ -1,7 +1,8 @@ General.NumberOfSpecies 1 General.PSFormat hgh General.SolverStep 0.05 -General.SCFMixing 0.2 +General.SCFMixing 0.3 +General.KBThresh 1e-6 %block SpeciesLabels 1 Hg @@ -10,5 +11,6 @@ General.SCFMixing 0.2 %block Hg Atom.PseudopotentialFile Hg.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.004 +Atom.dE_small_radius 0.01 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input index 31a404de4..ee9b0f319 100644 --- a/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Hg_q2/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Hg.hgh Atom.ZetaForm com Atom.dE_small_radius 0.003 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input index 40ceb4a7e..8b0a3ccd9 100644 --- a/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/I_q7/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile I.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input index f3592fda8..e4da97f1d 100644 --- a/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/In_q13/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile In.hgh Atom.ZetaForm com Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input index 45889bb8a..f76aa77f1 100644 --- a/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/In_q3/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile In.hgh Atom.ZetaForm com Atom.dE_small_radius 0.003 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input index 60368b996..864d9d3c6 100644 --- a/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ir_q17/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Ir.hgh Atom.ZetaForm com #Atom.dE_small_radius 0.04 Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input index 0b86a88f4..0665584ff 100644 --- a/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ir_q9/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ir.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input index 9deac3708..6490bbf61 100644 --- a/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/K_q1/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile K.hgh Atom.ZetaForm com Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input index f9ab9412a..dd9d6aa27 100644 --- a/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/K_q9/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile K.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input index 9d1870396..77c92269d 100644 --- a/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Kr_q8/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Kr.hgh Atom.ZetaForm com Atom.dE_small_radius 0.015 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input index db0167cda..d575f05d1 100644 --- a/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/La_q11/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile La.hgh Atom.ZetaForm com Atom.dE_small_radius 0.04 Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input index 1efaf95b5..9d9baf793 100644 --- a/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Li_q1/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Li.hgh Atom.ZetaForm com Atom.dE_small_radius 0.01 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input index 77cc43752..0ce1aa72e 100644 --- a/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Li_q3/Conquest_ion_input @@ -1,3 +1,4 @@ +IO.PlotOutput T General.NumberOfSpecies 1 General.PSFormat hgh @@ -9,4 +10,20 @@ General.PSFormat hgh Atom.PseudopotentialFile Li.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs ra +Atom.PAO_N_Shells 4 +Atom.BasisBlock LiBlock +%endblock + +%block LiBlock +# n, l, number of zetas +1 0 1 +2 0 2 +2 1 1 +3 2 1 +# Radii for PAOs (bohr) +3.0 +10.5 5.5 +10.5 +10.5 %endblock diff --git a/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh b/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh index 7922322a8..2b0101dcb 100644 --- a/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh +++ b/pseudo-and-pao/GTH_LDA/Li_q3/Li.hgh @@ -1,9 +1,11 @@ -1 3 +2 3 Li 3.00 0.400000 -14.034868 9.553476 -1.766488 0.084370 0 0.0 0.0 0 0.0 0.0 +0 +0.0 0.0 2 1 0 2.0 1 2 0 1.0 0 diff --git a/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input index e7b361ac7..a960840dc 100644 --- a/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mg_q10/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Mg.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input index fb03db8a0..cbcf77b5b 100644 --- a/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mg_q2/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Mg Atom.PseudopotentialFile Mg.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input index 5b18448af..a4d2b9bd2 100644 --- a/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mn_q15/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Mn.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input index c3692f5be..cfc360976 100644 --- a/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mn_q7/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Mn.hgh Atom.ZetaForm com Atom.dE_small_radius 0.002 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input index 6b1a36d5e..f10869ac0 100644 --- a/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mo_q14/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Mo.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input index c5d3ec005..2e8d38277 100644 --- a/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Mo_q6/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Mo.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input index 630f65831..616da6124 100644 --- a/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/N_q5/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block N Atom.PseudopotentialFile N.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input index fa3183d29..b56e2ccc6 100644 --- a/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Na_q1/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Na.hgh Atom.ZetaForm com Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input index 18542cf74..d7d520f79 100644 --- a/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Na_q9/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Na.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input index 1c035bcd8..1df0a9bce 100644 --- a/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Nb_q13/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Nb.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.04 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input index 2bf82349c..7353dd130 100644 --- a/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Nb_q5/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Nb.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input index 454b88ae6..470fd238f 100644 --- a/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ne_q8/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Ne Atom.PseudopotentialFile Ne.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input index e77665fa7..4e71f140a 100644 --- a/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ni_q10/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Ni.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input index b038b2d0f..e98b8e360 100644 --- a/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ni_q18/Conquest_ion_input @@ -11,4 +11,5 @@ General.SCFMixing 0.2 Atom.PseudopotentialFile Ni.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input index 45f14f61c..6ad0f4360 100644 --- a/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/O_q6/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block O Atom.PseudopotentialFile O.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input index e146c467b..d4f527317 100644 --- a/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Os_q16/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Os.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input index a29932d6f..1ef9ad2ae 100644 --- a/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Os_q8/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Os.hgh Atom.ZetaForm com Atom.dE_small_radius 0.008 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input index e59e5dc58..0ba3f5455 100644 --- a/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/P_q5/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block P Atom.PseudopotentialFile P.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input index 818e5ddcb..07bb552cb 100644 --- a/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pb_q4/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Pb.hgh Atom.ZetaForm com Atom.dE_small_radius 0.003 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input index 61dd4ed40..32eade18f 100644 --- a/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pd_q10/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Pd.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input index 995f5836a..b6fa43000 100644 --- a/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pd_q18/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.02 Atom.dE_large_radius_semicore_hgh 0.00003 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input index 0f8982a95..2fef66405 100644 --- a/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Po_q6/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Po.hgh Atom.ZetaForm com Atom.dE_small_radius 0.002 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input index 946618fcc..39de9a64e 100644 --- a/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pt_q10/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Pt.hgh Atom.ZetaForm com Atom.dE_small_radius 0.015 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input index f9f7199f7..273308265 100644 --- a/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Pt_q18/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Pt.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input index 0c4996531..4ffc175d5 100644 --- a/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rb_q1/Conquest_ion_input @@ -6,12 +6,15 @@ General.SolverStep 0.02 1 Rb %endblock +# NB It is important that the atom cutoffs are based on radii not +# energies to fit with the specification block %block Rb Atom.PseudopotentialFile Rb.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.PAO_N_Shells 3 Atom.BasisBlock RbBlock +Atom.Cutoffs ra %endblock # Specify the number of PAOs for each n,l pair and then their radii diff --git a/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input index f587e06ff..bfe7ed339 100644 --- a/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rb_q9/Conquest_ion_input @@ -1,16 +1,20 @@ General.NumberOfSpecies 1 General.PSFormat hgh +IO.PlotOutput T %block SpeciesLabels 1 Rb %endblock +# NB It is important that the atom cutoffs are based on radii not +# energies to fit with the specification block %block Rb Atom.PseudopotentialFile Rb.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.PAO_N_Shells 5 Atom.BasisBlock RbBlock +Atom.Cutoffs ra %endblock # Specify the number of PAOs for each n,l pair and then their radii @@ -24,8 +28,8 @@ Atom.BasisBlock RbBlock 5 1 1 4 2 1 # Radii for PAOs (bohr) -4.5 -5.5 +6.7 +8.6 12.7 6.4 12.7 12.7 diff --git a/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input index b7ddbd7a3..0e27da9e8 100644 --- a/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Re_q15/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Re.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input index f81946427..4e481945f 100644 --- a/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Re_q7/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Re.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input index de7f751ba..9507f9a83 100644 --- a/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rh_q17/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Rh.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input index ae5a9bad6..990fea004 100644 --- a/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rh_q9/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Rh.hgh Atom.ZetaForm com Atom.dE_small_radius 0.004 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input index 4c57ea1db..23868d5f6 100644 --- a/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Rn_q8/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Rn.hgh Atom.ZetaForm com Atom.dE_small_radius 0.003 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input index 0c7badce1..7e0603276 100644 --- a/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ru_q16/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Ru.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input index 92df2e3bd..4d4e43bc4 100644 --- a/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ru_q8/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ru.hgh Atom.ZetaForm com Atom.dE_small_radius 0.004 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input index ee1a843ff..dd5eb751d 100644 --- a/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/S_q6/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block S Atom.PseudopotentialFile S.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input index d449ac2e0..931f592d2 100644 --- a/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sb_q5/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Sb.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input index d3ea24fcf..45d0d4e87 100644 --- a/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sc_q11/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Sc.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input index 0137d3b99..d00a1df4c 100644 --- a/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sc_q3/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Sc.hgh Atom.ZetaForm com Atom.dE_small_radius 0.006 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input index 8dd0d7c6a..41170aad9 100644 --- a/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Se_q6/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Se.hgh Atom.ZetaForm com Atom.dE_small_radius 0.01 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input index 2c5c2cebf..35912ade0 100644 --- a/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Si_q4/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Si Atom.PseudopotentialFile Si.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input index 0d9956e0c..30d7696a2 100644 --- a/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sn_q4/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Sn.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Sr_q10/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sr_q10/Conquest_ion_input index c86af85f8..936b38ca6 100644 --- a/pseudo-and-pao/GTH_LDA/Sr_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sr_q10/Conquest_ion_input @@ -5,12 +5,15 @@ General.PSFormat hgh 1 Sr %endblock +# NB It is important that the atom cutoffs are based on radii not +# energies to fit with the specification block %block Sr Atom.PseudopotentialFile Sr.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.PAO_N_Shells 5 Atom.BasisBlock SrBlock +Atom.Cutoffs ra %endblock # Specify the number of PAOs for each n,l pair and then their radii @@ -24,8 +27,8 @@ Atom.BasisBlock SrBlock 5 1 1 4 2 1 # Radii for PAOs (bohr) -4.1 -4.9 +6.1 +7.3 10.8 5.8 10.8 10.8 diff --git a/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input index 1bf7bfbff..d33cd63fd 100644 --- a/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Sr_q2/Conquest_ion_input @@ -6,12 +6,15 @@ General.KBThresh 1e-6 1 Sr %endblock +# NB It is important that the atom cutoffs are based on radii not +# energies to fit with the specification block %block Sr Atom.PseudopotentialFile Sr.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.PAO_N_Shells 3 Atom.BasisBlock SrBlock +Atom.Cutoffs ra %endblock # Specify the number of PAOs for each n,l pair and then their radii diff --git a/pseudo-and-pao/GTH_LDA/Ta_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ta_q13/Conquest_ion_input index 940fd5557..a27a767fb 100644 --- a/pseudo-and-pao/GTH_LDA/Ta_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ta_q13/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ta.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input index 3fa7bf501..993d11c55 100644 --- a/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Tc_q15/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.PseudopotentialFile Tc.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.04 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input index 6266fa689..136303a48 100644 --- a/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Tc_q7/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Tc.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input index 6c1da9e72..f4d8c8b5c 100644 --- a/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Te_q6/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Te.hgh Atom.ZetaForm com Atom.dE_small_radius 0.006 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ti_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ti_q12/Conquest_ion_input index 349f6257d..1acd772e5 100644 --- a/pseudo-and-pao/GTH_LDA/Ti_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ti_q12/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ti.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input index bf39c3891..212de993a 100644 --- a/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Ti_q4/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Ti.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Tl_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tl_q13/Conquest_ion_input index 069aba783..02d7d9dd9 100644 --- a/pseudo-and-pao/GTH_LDA/Tl_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Tl_q13/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Tl.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input index cfe142342..24f410d5d 100644 --- a/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Tl_q3/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Tl.hgh Atom.ZetaForm com Atom.dE_small_radius 0.0025 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input index e1ab27bc9..8dbdf49f4 100644 --- a/pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/V_q13/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile V.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input index 794b4745b..2c7ed7dfa 100644 --- a/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/V_q5/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile V.hgh Atom.ZetaForm com Atom.dE_small_radius 0.004 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input index 2673944c4..2df46a986 100644 --- a/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/W_q14/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile W.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input index 32a1457dc..be3c29cf5 100644 --- a/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/W_q6/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile W.hgh Atom.ZetaForm com Atom.dE_small_radius 0.012 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input index d2388c5da..4350d750b 100644 --- a/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Xe_q8/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Xe.hgh Atom.ZetaForm com Atom.dE_small_radius 0.006 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input index e556d9418..a5b5923c7 100644 --- a/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Y_q11/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Y.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input index 1f440dad4..060229515 100644 --- a/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Y_q3/Conquest_ion_input @@ -12,4 +12,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Y.hgh Atom.ZetaForm com Atom.dE_small_radius 0.010 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input index 97fd10ac8..37cd33199 100644 --- a/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zn_q12/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Zn.hgh Atom.ZetaForm com Atom.dE_small_radius 0.004 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input index 52f4bdba3..e4d5e1cd4 100644 --- a/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zn_q2/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.PseudopotentialFile Zn.hgh Atom.ZetaForm com Atom.dE_small_radius 0.003 Atom.dE_large_radius 0.0005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input index b63a8d55b..2bf94a613 100644 --- a/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zn_q20/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Zn.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input index 9e688d3e6..e3872c454 100644 --- a/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zr_q12/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.PseudopotentialFile Zr.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.05 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input b/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input index bfe6cc493..a094ab422 100644 --- a/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_LDA/Zr_q4/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Zr.hgh Atom.ZetaForm com Atom.dE_small_radius 0.005 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Conquest_ion_input index 706e1e4f3..0a24eb318 100644 --- a/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE_PCC/Al_q3/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Al Atom.PseudopotentialFile Al.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock - - diff --git a/pseudo-and-pao/GTH_PBE_PCC/B_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/B_q3/Conquest_ion_input index 9a4ebd20b..bd5b533fa 100644 --- a/pseudo-and-pao/GTH_PBE_PCC/B_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE_PCC/B_q3/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block B Atom.PseudopotentialFile B.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock - - diff --git a/pseudo-and-pao/GTH_PBE_PCC/C_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/C_q4/Conquest_ion_input index fe7f1e39a..802796558 100644 --- a/pseudo-and-pao/GTH_PBE_PCC/C_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE_PCC/C_q4/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -#IO.PlotOutput T %block SpeciesLabels 1 C @@ -9,4 +8,5 @@ General.PSFormat hgh %block C Atom.PseudopotentialFile C.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Conquest_ion_input index f9e1c2bb4..bf41a5a07 100644 --- a/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE_PCC/Cl_q7/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block Cl Atom.PseudopotentialFile Cl.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock - - diff --git a/pseudo-and-pao/GTH_PBE_PCC/F_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/F_q7/Conquest_ion_input index 2878d9c3e..f24856d74 100644 --- a/pseudo-and-pao/GTH_PBE_PCC/F_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE_PCC/F_q7/Conquest_ion_input @@ -1,6 +1,5 @@ General.NumberOfSpecies 1 General.PSFormat hgh -IO.PlotOutput T %block SpeciesLabels 1 F @@ -9,6 +8,5 @@ IO.PlotOutput T %block F Atom.PseudopotentialFile F.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock - - diff --git a/pseudo-and-pao/GTH_PBE_PCC/N_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/N_q5/Conquest_ion_input index 27e83ecda..616da6124 100644 --- a/pseudo-and-pao/GTH_PBE_PCC/N_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE_PCC/N_q5/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block N Atom.PseudopotentialFile N.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock - - diff --git a/pseudo-and-pao/GTH_PBE_PCC/O_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/O_q6/Conquest_ion_input index 7ddfad4e1..6ad0f4360 100644 --- a/pseudo-and-pao/GTH_PBE_PCC/O_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE_PCC/O_q6/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block O Atom.PseudopotentialFile O.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock - - diff --git a/pseudo-and-pao/GTH_PBE_PCC/P_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/P_q5/Conquest_ion_input index 62a15e691..0ba3f5455 100644 --- a/pseudo-and-pao/GTH_PBE_PCC/P_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE_PCC/P_q5/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block P Atom.PseudopotentialFile P.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock - - diff --git a/pseudo-and-pao/GTH_PBE_PCC/S_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/S_q6/Conquest_ion_input index 6078a51be..dd5eb751d 100644 --- a/pseudo-and-pao/GTH_PBE_PCC/S_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE_PCC/S_q6/Conquest_ion_input @@ -8,6 +8,5 @@ General.PSFormat hgh %block S Atom.PseudopotentialFile S.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock - - diff --git a/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Conquest_ion_input index 2c5c2cebf..35912ade0 100644 --- a/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE_PCC/Si_q4/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Si Atom.PseudopotentialFile Si.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock From efe04606e4164af041d74c8cd14bab8010c8e561 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 7 Nov 2024 16:02:27 +0000 Subject: [PATCH 229/249] Updated GTH PBE inputs Mostly update to use equal energies for PAO radii plus one or two small tweaks --- pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Au_q19/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input | 11 ++++++----- pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input | 7 ++++--- pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/N_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input | 11 ++++++----- pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input | 3 ++- pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input | 1 + pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input | 1 + 87 files changed, 103 insertions(+), 16 deletions(-) diff --git a/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input index c03a75f88..ab4d0dedf 100644 --- a/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ag_q11/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com Atom.dE_small_radius 0.006 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input index c943048b0..a8b89d753 100644 --- a/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ag_q19/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.PseudopotentialFile Ag.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input index 063a17f6b..0a24eb318 100644 --- a/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Al_q3/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Al Atom.PseudopotentialFile Al.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input index a892ab269..88b19ed48 100644 --- a/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ar_q8/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Ar Atom.PseudopotentialFile Ar.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input index ff87ac306..cbd5f53e7 100644 --- a/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/As_q5/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile As.hgh Atom.ZetaForm com Atom.dE_small_radius 0.015 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input index ce5b030c0..1db89df72 100644 --- a/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Au_q11/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Au.hgh Atom.ZetaForm com Atom.dE_small_radius 0.010 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Au_q19/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Au_q19/Conquest_ion_input index a37d81fea..cc5be8b0e 100644 --- a/pseudo-and-pao/GTH_PBE/Au_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Au_q19/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Au.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input index 4c8b9192e..bd5b533fa 100644 --- a/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/B_q3/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block B Atom.PseudopotentialFile B.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input index e38fed797..9bb681422 100644 --- a/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ba_q10/Conquest_ion_input @@ -11,6 +11,7 @@ Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.PAO_N_Shells 5 Atom.BasisBlock BaBlock +Atom.Cutoffs ra %endblock # Specify the number of PAOs for each n,l pair and then their radii @@ -24,9 +25,9 @@ Atom.BasisBlock BaBlock 6 1 1 5 2 1 # Radii for PAOs (bohr) -4.6 -5.6 -11.6 8.2 -11.6 -11.6 +6.8 +8.5 +11.7 6.2 +11.7 +11.7 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input index 98fc171d0..e27362c2a 100644 --- a/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Be_q4/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Be.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input index cbfd29813..e24690cd2 100644 --- a/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Bi_q15/Conquest_ion_input @@ -9,4 +9,5 @@ General.KBThresh 1e-7 %block Bi Atom.PseudopotentialFile Bi.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input index 81e023e5a..092496798 100644 --- a/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Bi_q5/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-5 Atom.PseudopotentialFile Bi.hgh Atom.ZetaForm com Atom.dE_small_radius 0.004 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input index 6d36db7c2..0bb3987c6 100644 --- a/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Br_q7/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Br.hgh Atom.ZetaForm com Atom.dE_small_radius 0.020 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input index db988052e..802796558 100644 --- a/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/C_q4/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block C Atom.PseudopotentialFile C.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input index 64af98419..a8d377cdf 100644 --- a/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ca_q10/Conquest_ion_input @@ -11,6 +11,7 @@ Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.PAO_N_Shells 5 Atom.BasisBlock CaBlock +Atom.Cutoffs ra %endblock # Specify the number of PAOs for each n,l pair and then their radii @@ -26,7 +27,7 @@ Atom.BasisBlock CaBlock # Radii for PAOs (bohr) 5.57 6.70 -10.44 5.55 -10.44 -10.44 +10.49 5.53 +10.49 +10.49 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input index f21094f63..6c94232a6 100644 --- a/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Cd_q12/Conquest_ion_input @@ -14,4 +14,5 @@ Atom.PseudopotentialFile Cd.hgh Atom.ZetaForm com Atom.dE_small_radius 0.007 Atom.Cutoffs en +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input index 26b2ca479..bf41a5a07 100644 --- a/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Cl_q7/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Cl Atom.PseudopotentialFile Cl.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input index 4ea9c46cc..22316c3a8 100644 --- a/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Co_q17/Conquest_ion_input @@ -10,4 +10,5 @@ General.SolverStep 0.2 Atom.PseudopotentialFile Co.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input index 29ab5bcd6..fbf366013 100644 --- a/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Cr_q14/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Cr.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input index 7f49fb837..bbb0c8f2b 100644 --- a/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Cs_q9/Conquest_ion_input @@ -17,6 +17,7 @@ Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.PAO_N_Shells 5 Atom.BasisBlock CsBlock +Atom.Cutoffs ra %endblock # Specify the number of PAOs for each n,l pair and then their radii @@ -32,7 +33,7 @@ Atom.BasisBlock CsBlock # Radii for PAOs (bohr) 7.4 9.6 -13.7 9.8 +13.7 6.8 13.7 13.7 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input index 8788f9551..1bf7a499a 100644 --- a/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Cu_q19/Conquest_ion_input @@ -10,4 +10,5 @@ General.SCFMixing 0.2 Atom.PseudopotentialFile Cu.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input index f0148bdb2..f24856d74 100644 --- a/pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/F_q7/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block F Atom.PseudopotentialFile F.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input index d28ff4a82..f88f6a1c1 100644 --- a/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ga_q13/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ga.hgh Atom.ZetaForm com Atom.dE_small_radius 0.06 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input index 9d3063d46..197d1c155 100644 --- a/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ga_q3/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Ga.hgh Atom.ZetaForm com Atom.dE_small_radius 0.0035 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input index b26bd1d3a..41696a86b 100644 --- a/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ge_q4/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Ge.hgh Atom.ZetaForm com Atom.dE_small_radius 0.006 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input index 3d7fb16bc..152fede07 100644 --- a/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/H_q1/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile H.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input index 995d4f03f..46ecdf000 100644 --- a/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/He_q2/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block He Atom.PseudopotentialFile He.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input index c437a8d5a..fdbacaf54 100644 --- a/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Hf_q12/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Hf.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input index f44f15691..7c86ab7ce 100644 --- a/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Hg_q12/Conquest_ion_input @@ -12,4 +12,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Hg.hgh Atom.ZetaForm com Atom.dE_small_radius 0.009 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input index 35b2360c1..cd437d7d9 100644 --- a/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/I_q7/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile I.hgh Atom.ZetaForm com Atom.dE_small_radius 0.01 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input index f3592fda8..e4da97f1d 100644 --- a/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/In_q13/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile In.hgh Atom.ZetaForm com Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input index 4212e0600..0e1d5437e 100644 --- a/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/In_q3/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-5 Atom.PseudopotentialFile In.hgh Atom.ZetaForm com Atom.dE_small_radius 0.004 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input index fdf251beb..f36f7a0dc 100644 --- a/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ir_q17/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Ir.hgh Atom.ZetaForm com Atom.dE_small_radius 0.05 Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input index da6949066..41d1efc22 100644 --- a/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ir_q9/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Ir.hgh Atom.ZetaForm com Atom.dE_small_radius 0.013 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input index 1abaa7246..bdc48244e 100644 --- a/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/K_q9/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile K.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.04 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input index 9d1870396..77c92269d 100644 --- a/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Kr_q8/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Kr.hgh Atom.ZetaForm com Atom.dE_small_radius 0.015 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input index d6d35cf82..ed8b57476 100644 --- a/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/La_q11/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile La.hgh Atom.ZetaForm com Atom.dE_small_radius 0.02 Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input index 77cc43752..6cb5cb3e4 100644 --- a/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Li_q3/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Li.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input index 0052e331c..990db35a4 100644 --- a/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Mg_q10/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Mg.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input index 33b388443..32eb2d8d3 100644 --- a/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Mg_q2/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Mg.hgh Atom.ZetaForm com Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input index 9e41d9b5a..259b53844 100644 --- a/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Mn_q15/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Mn.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input index e093b7025..e514f9633 100644 --- a/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Mo_q14/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Mo.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/N_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/N_q5/Conquest_ion_input index 630f65831..616da6124 100644 --- a/pseudo-and-pao/GTH_PBE/N_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/N_q5/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block N Atom.PseudopotentialFile N.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input index fa3183d29..b56e2ccc6 100644 --- a/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Na_q1/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Na.hgh Atom.ZetaForm com Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input index 4286c4642..599182790 100644 --- a/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Na_q9/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Na.hgh Atom.ZetaForm com Atom.dE_small_radius 0.01 Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input index 760141d62..73dd7037b 100644 --- a/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Nb_q13/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Nb.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input index 454b88ae6..470fd238f 100644 --- a/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ne_q8/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Ne Atom.PseudopotentialFile Ne.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input index d75b14627..69ee65b12 100644 --- a/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ni_q18/Conquest_ion_input @@ -12,4 +12,5 @@ Atom.PseudopotentialFile Ni.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input index 45f14f61c..6ad0f4360 100644 --- a/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/O_q6/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block O Atom.PseudopotentialFile O.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input index aa6d28df1..12d267936 100644 --- a/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Os_q16/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Os.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input index ffb755223..e4570c011 100644 --- a/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Os_q8/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Os.hgh Atom.ZetaForm com Atom.dE_small_radius 0.009 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input index e59e5dc58..0ba3f5455 100644 --- a/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/P_q5/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block P Atom.PseudopotentialFile P.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input index 3dc1fd02e..a2241942d 100644 --- a/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Pb_q14/Conquest_ion_input @@ -9,5 +9,6 @@ General.KBThresh 1e-7 %block Pb Atom.PseudopotentialFile Pb.hgh Atom.ZetaForm com -Atom.dE_small_radius 0.02 +Atom.Cutoffs en +Atom.Perturbative_Polarised F %endblock diff --git a/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input index a9e519a2f..dbe0bd2dc 100644 --- a/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Pb_q4/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-5 Atom.PseudopotentialFile Pb.hgh Atom.ZetaForm com Atom.dE_small_radius 0.0038 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input index bb64f6f22..c9e2e5c22 100644 --- a/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Pd_q10/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Pd.hgh Atom.ZetaForm com Atom.dE_small_radius 0.009 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input index c68a2f827..165e9dadf 100644 --- a/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Pd_q18/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Pd.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.04 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input index 1473d8672..a1fcf0024 100644 --- a/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Po_q6/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.PseudopotentialFile Po.hgh Atom.ZetaForm com Atom.dE_small_radius 0.002 Atom.dE_large_radius_semicore_hgh 1e-5 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input index 2614942e5..479e18031 100644 --- a/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Pt_q10/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Pt.hgh Atom.ZetaForm com Atom.dE_small_radius 0.008 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input index 1d53932b7..b386fb4e5 100644 --- a/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Pt_q18/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Pt.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input index 7f708d999..8c9afec74 100644 --- a/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Rb_q9/Conquest_ion_input @@ -11,6 +11,7 @@ Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.PAO_N_Shells 5 Atom.BasisBlock RbBlock +Atom.Cutoffs ra %endblock # Specify the number of PAOs for each n,l pair and then their radii @@ -24,9 +25,9 @@ Atom.BasisBlock RbBlock 5 1 1 4 2 1 # Radii for PAOs (bohr) -4.5 -5.5 -12.7 8.4 -12.7 -12.7 +6.6 +8.6 +13.0 8.3 +13.0 +13.0 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input index 801684d61..4813e6e98 100644 --- a/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Re_q15/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Re.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input index e2524447c..3070f23b9 100644 --- a/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Re_q7/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Re.hgh Atom.ZetaForm com Atom.dE_small_radius 0.008 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input index 93aa5eb6b..4837871b6 100644 --- a/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Rh_q17/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.PseudopotentialFile Rh.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input index 291fe3e48..dd17b9147 100644 --- a/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Rh_q9/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Rh.hgh Atom.ZetaForm com Atom.dE_small_radius 0.009 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input index 55799f02a..f17bdb090 100644 --- a/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ru_q16/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.PseudopotentialFile Ru.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input index f99c55a31..75c1e1c64 100644 --- a/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ru_q8/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Ru.hgh Atom.ZetaForm com Atom.dE_small_radius 0.015 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input index ee1a843ff..dd5eb751d 100644 --- a/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/S_q6/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block S Atom.PseudopotentialFile S.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input index 5c463d576..322d23954 100644 --- a/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Sb_q5/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-5 Atom.PseudopotentialFile Sb.hgh Atom.ZetaForm com Atom.dE_small_radius 0.008 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input index 38044c123..e12f3107f 100644 --- a/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Sc_q11/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Sc.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input index 1bea36b9e..cb7b81c50 100644 --- a/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Se_q6/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Se.hgh Atom.ZetaForm com Atom.dE_small_radius 0.015 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input index 2c5c2cebf..35912ade0 100644 --- a/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Si_q4/Conquest_ion_input @@ -8,4 +8,5 @@ General.PSFormat hgh %block Si Atom.PseudopotentialFile Si.hgh Atom.ZetaForm com +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input index 82c7dadd9..7f5442a77 100644 --- a/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Sn_q4/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-5 Atom.PseudopotentialFile Sn.hgh Atom.ZetaForm com Atom.dE_small_radius 0.007 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input index 8a27498ed..7ac48569e 100644 --- a/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Sr_q10/Conquest_ion_input @@ -11,6 +11,7 @@ Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.PAO_N_Shells 5 Atom.BasisBlock SrBlock +Atom.Cutoffs ra %endblock # Specify the number of PAOs for each n,l pair and then their radii @@ -26,7 +27,7 @@ Atom.BasisBlock SrBlock # Radii for PAOs (bohr) 6.1 7.5 -10.97 7.3 +10.97 5.8 10.97 10.97 %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input index c6a3f8037..60816c171 100644 --- a/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ta_q13/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Ta.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.02 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input index a7e99441d..89d570ece 100644 --- a/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ta_q5/Conquest_ion_input @@ -9,4 +9,5 @@ General.PSFormat hgh Atom.PseudopotentialFile Ta.hgh Atom.ZetaForm com Atom.dE_small_radius 0.008 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input index 2c98e5ccf..1bd1fd4e8 100644 --- a/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Tc_q15/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Tc.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input index c0e1be22d..f4b8861a2 100644 --- a/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Te_q6/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-5 Atom.PseudopotentialFile Te.hgh Atom.ZetaForm com Atom.dE_small_radius 0.013 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input index ec1786cc8..8208f2136 100644 --- a/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Ti_q12/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Ti.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input index 9ec02cdc5..daf5115d6 100644 --- a/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Tl_q13/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile Tl.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input index 187e62341..06450212b 100644 --- a/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Tl_q3/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-5 Atom.PseudopotentialFile Tl.hgh Atom.ZetaForm com Atom.dE_small_radius 0.004 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input index eb437e9e7..a55e64174 100644 --- a/pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/V_q13/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile V.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input index 7dc5384ed..2ca57fb1a 100644 --- a/pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/W_q14/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile W.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.03 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input index 9f8fb95a1..5a5050b2e 100644 --- a/pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/W_q6/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-7 Atom.PseudopotentialFile W.hgh Atom.ZetaForm com Atom.dE_small_radius 0.014 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input index 9fca95b99..e406cf592 100644 --- a/pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Xe_q8/Conquest_ion_input @@ -10,4 +10,5 @@ General.KBThresh 1e-6 Atom.PseudopotentialFile Xe.hgh Atom.ZetaForm com Atom.dE_small_radius 0.010 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input index 2666d1ee6..0d484d08c 100644 --- a/pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Y_q11/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.PseudopotentialFile Y.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.04 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input index aa1c344f3..ccea41b4b 100644 --- a/pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Zn_q20/Conquest_ion_input @@ -10,4 +10,5 @@ Atom.PseudopotentialFile Zn.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.04 +Atom.Cutoffs en %endblock diff --git a/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input b/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input index 9ab37ec47..26ac70ae1 100644 --- a/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input +++ b/pseudo-and-pao/GTH_PBE/Zr_q12/Conquest_ion_input @@ -11,4 +11,5 @@ Atom.PseudopotentialFile Zr.hgh Atom.ZetaForm com Atom.Perturbative_Polarised F Atom.dE_small_radius 0.04 +Atom.Cutoffs en %endblock From fe08b5ca2e040191f41734a4fc5a2e436c51f06c Mon Sep 17 00:00:00 2001 From: Lionel Date: Wed, 27 Nov 2024 17:10:19 +0100 Subject: [PATCH 230/249] start docs on EXX --- docs/input_tags.rst | 37 +++++++++++++++++++++++++++++++++++++ docs/references.bib | 12 ++++++++++++ 2 files changed, 49 insertions(+) diff --git a/docs/input_tags.rst b/docs/input_tags.rst index 307c65f45..ba919f86f 100644 --- a/docs/input_tags.rst +++ b/docs/input_tags.rst @@ -52,11 +52,15 @@ General.FunctionalType (*integer*) GGA PBE + Zhang-Yang 98 (revPBE) 102 :cite:`e-Zhang:1998oq` GGA PBE + Hammer-Hansen-Norskov 99 (RPBE) 103 :cite:`e-Hammer1999` GGA WC 104 :cite:`e-Wu:2006cu` + hybrid PBE0 (25% of exact exchange) 201 :cite:`e-Perdew1996hyb` ========================================= ======= ======================= At the moment, only LSDA Perdew-Wang 92 and the three GGA Perdew-Burke-Ernzerhof functional variants can be used in spin polarised calculations. + Only hybrid functionals with GGA PBE are allowed. Fraction of + exact exchange can be tuned. + Note that, if the code is compiled with LibXC, the full LibXC set of functionals is available, selected with a negative six digit number (-XXXCCC or -CCCXXX). @@ -1346,6 +1350,39 @@ cDFT.AtomGroups (*block*) Go to :ref:`top `. +.. _input_exx: + +Exact exchange (EXX) +-------------------- + +EXX.Alpha (*real*) + Fraction of exact exchange for the DF XC functional. As a result, a value + of 1 yields to full EXX with no GGA exchange. + + *default*: 0.25 + +EXX.Scheme (*integer*) + Select the algorithm to compute EXX matrix elements based on local + numerical Poisson solver. Either the contraction reduction + integral (CRI) method or full/screened computation + of the electron repulsion integrals (ERIs) at each SCF step. For + the latter, possibility of storing the integrals computed at the + first SCF step is available. + + - 1 Direct SCF using the CRI algorithm + - 2 Direct SCF using explicit calculation of ERIs + - 3 Indirect SCF using explicit calculation of ERIs and storage + + *default*: 1 + +EXX.Grid (*string*) + Grid accuracy for numerical solution of local the Poisson equation. + Choose either ``coarse``, ``standard`` or ``fine``. + + *default*: ``standard`` + +Go to :ref:`top `. + .. _input_vdw: vdW-DF diff --git a/docs/references.bib b/docs/references.bib index 9e84da2c0..31c99bee2 100644 --- a/docs/references.bib +++ b/docs/references.bib @@ -396,6 +396,18 @@ @article{Perdew1998 Year = {1998}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.57.14999}} +@article{Perdew1996hyb, + author = {Perdew, John P. and Ernzerhof, Matthias and Burke, Kieron}, + title = {Rationale for mixing exact exchange with density functional approximations}, + journal = {J. Chem. Phys.}, + volume = {105}, + number = {22}, + pages = {9982}, + year = {1996}, + doi = {10.1063/1.472933}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.472933}, +} + @article{Hammer1999, Author = {Hammer, B. and Hansen, L. B. and Nørskov, J. K.}, Doi = {10.1103/PhysRevB.59.7413}, From 5c45f3bba2e46ca1c700d2cb485578767536a9ac Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 3 Dec 2024 15:04:11 +0100 Subject: [PATCH 231/249] add EXX grid specification coarse/standard/fine --- src/exx_module.f90 | 16 +++++++++++++--- src/exx_types.f90 | 3 ++- src/initial_read_module.f90 | 3 ++- 3 files changed, 17 insertions(+), 5 deletions(-) diff --git a/src/exx_module.f90 b/src/exx_module.f90 index 5072c8d09..67b2b91a9 100644 --- a/src/exx_module.f90 +++ b/src/exx_module.f90 @@ -63,8 +63,8 @@ subroutine get_X_params(level) use exx_types, only: extent,ngrid,r_int,grid_spacing,volume,edge,screen use exx_types, only: exx_scheme, exx_mem, exx_screen, exx_alloc - use exx_types, only: exx_cartesian, exx_overlap, exx_radius, exx_screen_pao, exx_hgrid - use exx_types, only: exx_gto, exx_debug + use exx_types, only: exx_cartesian, exx_overlap, exx_radius, exx_screen_pao + use exx_types, only: exx_grid, exx_hgrid, exx_gto, exx_debug use exx_types, only: tmr_std_exx_setup, exx_store_eris use atomic_density, only: atomic_density_table @@ -122,7 +122,17 @@ subroutine get_X_params(level) ! ! Setup grid spacing of EXX if ( exx_hgrid < very_small ) then - grid_spacing = gs_min + ! Select by input tag + if ( trim(exx_grid) == 'fine' ) then + grid_spacing = real(0.2d0,double) + else if ( trim(exx_grid) == 'standard' ) then + grid_spacing = real(0.4d0,double) + else if ( trim(exx_grid) == 'coarse' ) then + grid_spacing = real(0.6d0,double) + else + call cq_abort('EXX: unrecognised grid accuracy') + end if + else if ( exx_hgrid >= zero ) then grid_spacing = exx_hgrid else diff --git a/src/exx_types.f90 b/src/exx_types.f90 index 766fe973e..2b59e57b4 100644 --- a/src/exx_types.f90 +++ b/src/exx_types.f90 @@ -156,7 +156,8 @@ module exx_types logical :: exx_store_eris ! store ERIs at first exx call !real(double) :: exx_cutoff ! cutoff for screening (experimental) real(double) :: exx_radius ! radius for integration - real(double) :: exx_hgrid ! radius for integration + real(double) :: exx_hgrid ! grid spacing for integration + character(len=20) :: exx_grid ! grid spacing selection ! For debuging/testing logical :: exx_debug diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index 49844efd0..8ff0c909c 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -945,7 +945,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& RATTLE_tol,maxiterSHAKE,maxiterRATTLE, & const_range,n_bond use exx_types, only: exx_scheme, exx_mem, exx_overlap, exx_alloc, & - exx_cartesian, exx_radius, exx_hgrid, exx_psolver, ewald_alpha, & + exx_cartesian, exx_radius, exx_grid, exx_hgrid, exx_psolver, ewald_alpha, & exx_debug, exx_pscheme, exx_filter, exx_filter_thr, exx_filter_extent, & exx_gto, exx_gto_poisson use multisiteSF_module, only: flag_MSSF_smear, MSSF_Smear_Type, & @@ -2027,6 +2027,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& ! exx_gto = fdf_boolean('EXX.GTO', .false.) exx_gto_poisson= fdf_boolean('EXX.GTOPoisson', .false.) + exx_grid = fdf_string (20,'EXX.Grid','standard') exx_hgrid = fdf_double ('EXX.GridSpacing',zero) exx_radius = fdf_double ('EXX.IntegRadius',zero) exx_scheme = fdf_integer('EXX.Scheme', 1 ) From 528d629be69490266ed037d15dea24c2103d8c55 Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 3 Dec 2024 17:06:34 +0100 Subject: [PATCH 232/249] removed useless EXX examples and added spinpol --- src/initial_read_module.f90 | 2 + .../Conquest_coord | 10 - .../Conquest_input | 38 - .../Conquest_out.myriad.2.ref | 97 - .../Conquest_out.myriad.4.ref | 97 - .../Conquest_out.ref | 97 - .../C.gto | 14 - .../C_PBE_SZP_CQ.ion | 3983 ----------------- .../Conquest_coord | 10 - .../Conquest_out.myriad.ref | 97 - .../Conquest_out.ref | 95 - .../H.gto | 10 - .../H_PBE_SZP_CQ.ion | 3055 ------------- .../C_PBE_SZP_CQ.ion | 0 .../Conquest_coord | 6 + .../Conquest_input | 17 +- .../H_PBE_SZ_CQ.ion} | 687 +-- 17 files changed, 23 insertions(+), 8292 deletions(-) delete mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord delete mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input delete mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.2.ref delete mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.4.ref delete mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.myriad.ref delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto delete mode 100644 testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion rename testsuite/{test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF => test_007_isol_CH_spinpol_1proc_PBE0CRI}/C_PBE_SZP_CQ.ion (100%) create mode 100644 testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_coord rename testsuite/{test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF => test_007_isol_CH_spinpol_1proc_PBE0CRI}/Conquest_input (72%) rename testsuite/{test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion => test_007_isol_CH_spinpol_1proc_PBE0CRI/H_PBE_SZ_CQ.ion} (77%) diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index 8ff0c909c..f83764e72 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -805,6 +805,8 @@ end subroutine read_and_write !! Added ASE output file setup ; default is F !! 2022/12/14 10:01 dave and tsuyoshi !! Update test for solution method (diagon vs ordern) following issue #47 + !! 2024/12/03 lionel + !! Added grid specification of EXX coarse/standard/fine !! TODO !! SOURCE !! diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord deleted file mode 100644 index ce2e9ebf2..000000000 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_coord +++ /dev/null @@ -1,10 +0,0 @@ -22.676714 0.000000 0.000000 -0.000000 22.676714 0.000000 -0.000000 0.000000 22.676714 -6 - 0.50000000 0.50000000 0.44437500 2 T T T - 0.50000000 0.50000000 0.55562500 2 T T T - 0.57859183 0.50000000 0.39900000 1 T T T - 0.57859183 0.50000000 0.60100000 1 T T T - 0.42140817 0.50000000 0.60100000 1 T T T - 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input deleted file mode 100644 index 8e2b894fb..000000000 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_input +++ /dev/null @@ -1,38 +0,0 @@ -IO.Title isolated C2H4 with PBE0 -IO.Coordinates Conquest_coord -IO.FractionalCoordinates T -IO.Iprint 0 - -## General Parameters -General.NumberOfSpecies 2 -General.DifferentFunctional T -General.FunctionalType 201 -General.PAOFromFiles T - -## Moving Atoms -AtomMove.TypeOfRun static - -## Basis Sets -Basis.BasisSet PAOs - -## Energy Minimisation -minE.SelfConsistent T -minE.SCTolerance 0.1e-6 - -## Integration Grid -Grid.GridCutoff 90 - -## Finding Density Matrix -DM.SolutionMethod diagon - -## EXX Parameters -EXX.Scheme 3 -EXX.GridSpacing 0.4 -EXX.GTO F - -## Atomic Information -%block ChemicalSpeciesLabel -1 1.0080 H H_PBE_SZP_CQ.ion -2 12.0110 C C_PBE_SZP_CQ.ion -%endblock - diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.2.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.2.ref deleted file mode 100644 index aa7661838..000000000 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.2.ref +++ /dev/null @@ -1,97 +0,0 @@ - ________________________________________________________________________ - - CONQUEST - - Concurrent Order N QUantum Electronic STructure - ________________________________________________________________________ - - Conquest lead developers: - D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), - L. Truflandier (U. Bordeaux) - - Developers: - M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), - S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), - U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) - - Early development: - I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) - - Original inspiration and project oversight: - M.J.Gillan (Keele, UCL) - ________________________________________________________________________ - - Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 - - Atomic coordinates (a0) - Atom X Y Z Species - 1 11.3384 11.3384 10.0770 2 - 2 11.3384 11.3384 12.5997 2 - 3 13.1206 11.3384 9.0480 1 - 4 13.1206 11.3384 13.6287 1 - 5 9.5562 11.3384 13.6287 1 - 6 9.5562 11.3384 9.0480 1 - - Default k-point sampling of Gamma point only - - This job was run on 2024/05/28 at 13:27 +0100 - Code was compiled on 2024/05/28 at 11:32 +0100 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-91-g46885280 - - Job title: isolated C2H4 with PBE0 - Job to be run: static calculation - - Ground state search: - Support functions represented with PAO basis - 1:1 PAO to SF mapping - Non-spin-polarised electrons - Solving for the K matrix using diagonalisation - - Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 - - Number of species: 2 - -------------------------------------------------------- - | # mass (au) Charge (e) SF Rad (a0) NSF Label | - -------------------------------------------------------- - | 1 1.008 1.000 7.030 4 H | - | 2 12.011 4.000 6.576 9 C | - -------------------------------------------------------- - - The calculation will be performed on 2 processes - - The calculation will be performed on 2 threads - - Using the default matrix multiplication kernel - - The functional used will be hyb PBE0 - - PulayMixSC: Reached SCF tolerance of 0.68219E-07 after 10 iterations - | Number of electrons = 12.000002 - |* Harris-Foulkes energy = -13.038957181266367 Ha - - force: Forces on atoms (Ha/a0) - force: Atom X Y Z - force: 1 -0.0038127694 0.0000000000 -0.0323295286 - force: 2 -0.0043174473 0.0000000000 0.0313780621 - force: 3 0.0692265493 0.0000000000 -0.0402628143 - force: 4 0.0696510358 0.0000000000 0.0415111488 - force: 5 -0.0653192453 0.0000000000 0.0429220804 - force: 6 -0.0654180826 0.0000000000 -0.0432190573 - - force: Maximum force : 0.06965104(Ha/a0) on atom 4 in x direction - force: Force Residual: 0.06746250 Ha/a0 - force: Total stress: -1.20750600 -0.00137757 -1.17004629 GPa - - BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file - - CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 - Basis: Bowler2019 - DM: Bowler:2006xr - Pseudopotentials: Hamann2013, Bowler2019 - - - Warnings written to file Conquest_warnings; please check - - Max total mem use is 285.403 MB - - Total run time was: 946.693 seconds diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.4.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.4.ref deleted file mode 100644 index 52db96c28..000000000 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.myriad.4.ref +++ /dev/null @@ -1,97 +0,0 @@ - ________________________________________________________________________ - - CONQUEST - - Concurrent Order N QUantum Electronic STructure - ________________________________________________________________________ - - Conquest lead developers: - D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), - L. Truflandier (U. Bordeaux) - - Developers: - M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), - S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), - U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) - - Early development: - I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) - - Original inspiration and project oversight: - M.J.Gillan (Keele, UCL) - ________________________________________________________________________ - - Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 - - Atomic coordinates (a0) - Atom X Y Z Species - 1 11.3384 11.3384 10.0770 2 - 2 11.3384 11.3384 12.5997 2 - 3 13.1206 11.3384 9.0480 1 - 4 13.1206 11.3384 13.6287 1 - 5 9.5562 11.3384 13.6287 1 - 6 9.5562 11.3384 9.0480 1 - - Default k-point sampling of Gamma point only - - This job was run on 2024/05/28 at 13:28 +0100 - Code was compiled on 2024/05/28 at 11:32 +0100 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-91-g46885280 - - Job title: isolated C2H4 with PBE0 - Job to be run: static calculation - - Ground state search: - Support functions represented with PAO basis - 1:1 PAO to SF mapping - Non-spin-polarised electrons - Solving for the K matrix using diagonalisation - - Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 - - Number of species: 2 - -------------------------------------------------------- - | # mass (au) Charge (e) SF Rad (a0) NSF Label | - -------------------------------------------------------- - | 1 1.008 1.000 7.030 4 H | - | 2 12.011 4.000 6.576 9 C | - -------------------------------------------------------- - - The calculation will be performed on 4 processes - - The calculation will be performed on 2 threads - - Using the default matrix multiplication kernel - - The functional used will be hyb PBE0 - - PulayMixSC: Reached SCF tolerance of 0.44628E-07 after 7 iterations - | Number of electrons = 12.000002 - |* Harris-Foulkes energy = -12.967703483818312 Ha - - force: Forces on atoms (Ha/a0) - force: Atom X Y Z - force: 1 0.0000000000 0.0000000000 -0.0373016135 - force: 2 -0.0000000000 0.0000000000 0.0373016135 - force: 3 0.0672366681 -0.0000000000 -0.0420690822 - force: 4 0.0672366681 0.0000000000 0.0420690822 - force: 5 -0.0672366681 0.0000000000 0.0420690822 - force: 6 -0.0672366681 0.0000000000 -0.0420690822 - - force: Maximum force : 0.06723667(Ha/a0) on atom 6 in x direction - force: Force Residual: 0.06824604 Ha/a0 - force: Total stress: -1.20454367 -0.00137690 -1.20694452 GPa - - BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file - - CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 - Basis: Bowler2019 - DM: Bowler:2006xr - Pseudopotentials: Hamann2013, Bowler2019 - - - Warnings written to file Conquest_warnings; please check - - Max total mem use is 161.799 MB - - Total run time was: 536.014 seconds diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref deleted file mode 100644 index 3d6cc203d..000000000 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/Conquest_out.ref +++ /dev/null @@ -1,97 +0,0 @@ - ________________________________________________________________________ - - CONQUEST - - Concurrent Order N QUantum Electronic STructure - ________________________________________________________________________ - - Conquest lead developers: - D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), - L. Truflandier (U. Bordeaux) - - Developers: - M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), - S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), - U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) - - Early development: - I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) - - Original inspiration and project oversight: - M.J.Gillan (Keele, UCL) - ________________________________________________________________________ - - Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 - - Atomic coordinates (a0) - Atom X Y Z Species - 1 11.3384 11.3384 10.0770 2 - 2 11.3384 11.3384 12.5997 2 - 3 13.1206 11.3384 9.0480 1 - 4 13.1206 11.3384 13.6287 1 - 5 9.5562 11.3384 13.6287 1 - 6 9.5562 11.3384 9.0480 1 - - Default k-point sampling of Gamma point only - - This job was run on 2024/10/31 at 17:21 +0000 - Code was compiled on 2024/10/31 at 17:04 +0000 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-252-g3569739a - - Job title: isolated C2H4 with PBE0 - Job to be run: static calculation - - Ground state search: - Support functions represented with PAO basis - 1:1 PAO to SF mapping - Non-spin-polarised electrons - Solving for the K matrix using diagonalisation - - Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 - - Number of species: 2 - -------------------------------------------------------- - | # mass (au) Charge (e) SF Rad (a0) NSF Label | - -------------------------------------------------------- - | 1 1.008 1.000 7.030 4 H | - | 2 12.011 4.000 6.576 9 C | - -------------------------------------------------------- - - The calculation will be performed on 1 process - - The calculation will be performed on 1 thread - - Using the default matrix multiplication kernel - - The functional used will be hyb PBE0 - - PulayMixSC: Reached SCF tolerance of 0.65694E-07 after 11 iterations - | Number of electrons = 12.000000 - |* Harris-Foulkes energy = -14.028885476564181 Ha - - force: Forces on atoms (Ha/a0) - force: Atom X Y Z - force: 1 0.0000000000 0.0000000000 -0.0385818284 - force: 2 0.0000000000 0.0000000000 0.0385818284 - force: 3 0.0533158561 0.0000000000 -0.0293940660 - force: 4 0.0533158561 0.0000000000 0.0293940660 - force: 5 -0.0533158561 0.0000000000 0.0293940660 - force: 6 -0.0533158561 0.0000000000 -0.0293940660 - - force: Maximum force : 0.05331586(Ha/a0) on atom 5 in x direction - force: Force Residual: 0.05447244 Ha/a0 - force: Total stress: -0.95361252 -0.00139194 -0.92138971 GPa - - BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file - - CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 - Basis: Bowler2019 - DM: Bowler:2006xr - Pseudopotentials: Hamann2013, Bowler2019 - - - Warnings written to file Conquest_warnings; please check - - Max total mem use is 455.127 MB - - Total run time was: 1047.583 seconds diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto deleted file mode 100644 index fb84513f9..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C.gto +++ /dev/null @@ -1,14 +0,0 @@ -C -3 -2S 3 2.0 0 - 3.0500154803 -0.8718503385 0.0000000000 - 0.1599863956 0.3605314379 0.0000000000 - 0.5242567425 0.8731953379 0.0000000000 -2P 3 2.0 0 - 0.1720417090 0.1855258456 0.0000000000 - 2.7272258524 1.7315939925 0.0000000000 - 0.7055493743 0.8775500569 0.0000000000 -3D 3 0.0 1 - 86.0321546336 0.6114404190 0.0000000000 - 3.6206685167 1.5850293864 0.0000000000 - 0.5229417354 0.5889629298 0.0000000000 diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion deleted file mode 100644 index d02721f29..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/C_PBE_SZP_CQ.ion +++ /dev/null @@ -1,3983 +0,0 @@ - - - Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 - Date generated : 2023/11/30 at 18:44 - - - Hamann code version : v3.3.1 - Hamann input file name: C.in (appended at end of file) - Core radii (bohr) : l=0 1.200 l=1 1.250 - 2 valence shells : 2s 2p - XC functional code : 000101 - XC description : GGA PBE96 - Includes partial core corrections - - -C basis set with GGA PBE96 functional -n = 2, l = 0, 1 zetas - Radii: 6.25 -n = 2, l = 1, 1 zetas - Radii: 6.25 -n = 3, l = 2, 1 zetas, perturbative polarisation shell - Radii: 6.25 - - - C pb nrl pcec - - -C # Element symbol -C # Label - 6.00 # Atomic number - 4.0000000000 # Valence charge - 12.0100000000 # Mass - 0.0000000000 # Self energy - 2 3 # Lmax for basis, no of orbitals - 1 4 # Lmax for projectors, no of proj -# PAOs:_______________ - 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population - 625 0.0100114372662820 6.2471368541599936 - 0.00000000000 0.36399167361 - 0.01001143727 0.36419984924 - 0.02002287453 0.36482394184 - 0.03003431180 0.36586265061 - 0.04004574907 0.36731381168 - 0.05005718633 0.36917440439 - 0.06006862360 0.37144056001 - 0.07008006086 0.37410757294 - 0.08009149813 0.37716991423 - 0.09010293540 0.38062124745 - 0.10011437266 0.38445444689 - 0.11012580993 0.38866161785 - 0.12013724720 0.39323411912 - 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1.14755626256 0.03885260861 - 1.15762254557 0.03582749720 - 1.16768882857 0.03189937116 - 1.17775511158 0.02739010441 - 1.18782139458 0.02260068393 - 1.19788767759 0.01780580691 - 1.20795396059 0.01324922850 - 1.21802024360 0.00914066581 - 1.22808652660 0.00565404491 - 1.23815280961 0.00292170520 - 1.24821909261 0.00105813243 - 1.25828537562 0.00014208863 - 1.26835165862 -0.00003891762 - 1.27841794163 0.00000000000 - 1 2 -1.7550333198000001 #kb l, n (seq), energy in Ry - 128 0.0100662830049427 1.2784179416277266 - 0.00000000000 -24.75725690616 - 0.01006628300 -24.71148359303 - 0.02013256601 -24.57456970669 - 0.03019884901 -24.34772766816 - 0.04026513202 -24.03296152275 - 0.05033141502 -23.63304198503 - 0.06039769803 -23.15147204702 - 0.07046398103 -22.59244368237 - 0.08053026404 -21.96078617935 - 0.09059654704 -21.26190693797 - 0.10066283005 -20.50172549625 - 0.11072911305 -19.68660174827 - 0.12079539606 -18.82325946025 - 0.13086167906 -17.91870605244 - 0.14092796207 -16.98014989814 - 0.15099424507 -16.01491618134 - 0.16106052808 -15.03036260745 - 0.17112681108 -14.03379605000 - 0.18119309409 -13.03239129823 - 0.19125937709 -12.03311303284 - 0.20132566010 -11.04264201387 - 0.21139194310 -10.06730650586 - 0.22145822611 -9.11301977936 - 0.23152450911 -8.18522448286 - 0.24159079212 -7.28884452962 - 0.25165707512 -6.42824507888 - 0.26172335813 -5.60720098297 - 0.27178964113 -4.82887402622 - 0.28185592414 -4.09579905842 - 0.29192220714 -3.40987906774 - 0.30198849015 -2.77238904524 - 0.31205477315 -2.18398839254 - 0.32212105616 -1.64474149892 - 0.33218733916 -1.15414596241 - 0.34225362217 -0.71116787705 - 0.35231990517 -0.31428346542 - 0.36238618818 0.03847373466 - 0.37245247118 0.34946097774 - 0.38251875419 0.62137063477 - 0.39258503719 0.85717168549 - 0.40265132020 1.06004935826 - 0.41271760320 1.23334390269 - 0.42278388621 1.38048947212 - 0.43285016921 1.50495407640 - 0.44291645222 1.61018151031 - 0.45298273522 1.69953612721 - 0.46304901823 1.77625125187 - 0.47311530123 1.84338195027 - 0.48318158424 1.90376278527 - 0.49324786724 1.95997109251 - 0.50331415025 2.01429620702 - 0.51338043325 2.06871495600 - 0.52344671626 2.12487363208 - 0.53351299926 2.18407653722 - 0.54357928227 2.24728108665 - 0.55364556527 2.31509933702 - 0.56371184828 2.38780571546 - 0.57377813128 2.46535061485 - 0.58384441429 2.54737943064 - 0.59391069729 2.63325654029 - 0.60397698030 2.72209364339 - 0.61404326330 2.81278182903 - 0.62410954631 2.90402668602 - 0.63417582931 2.99438573374 - 0.64424211232 3.08230743986 - 0.65430839532 3.16617105697 - 0.66437467833 3.24432656109 - 0.67444096133 3.31513392611 - 0.68450724434 3.37700108646 - 0.69457352734 3.42841988271 - 0.70463981035 3.46799940797 - 0.71470609335 3.49449622795 - 0.72477237636 3.50684097954 - 0.73483865936 3.50416094900 - 0.74490494237 3.48579834648 - 0.75497122537 3.45132401984 - 0.76503750838 3.40054647637 - 0.77510379138 3.33351617130 - 0.78517007439 3.25052508700 - 0.79523635739 3.15210172131 - 0.80530264040 3.03900170434 - 0.81536892340 2.91219429525 - 0.82543520641 2.77284513020 - 0.83550148941 2.62229560081 - 0.84556777242 2.46203933772 - 0.85563405542 2.29369629503 - 0.86570033843 2.11898496305 - 0.87576662143 1.93969327123 - 0.88583290443 1.75764873511 - 0.89589918744 1.57468842124 - 0.90596547044 1.39262928209 - 0.91603175345 1.21323940273 - 0.92609803645 1.03821065367 - 0.93616431946 0.86913323342 - 0.94623060246 0.70747250817 - 0.95629688547 0.55454853614 - 0.96636316847 0.41151857681 - 0.97642945148 0.27936283948 - 0.98649573448 0.15887365550 - 0.99656201749 0.05064819047 - 1.00662830049 -0.04491525473 - 1.01669458350 -0.12761737447 - 1.02676086650 -0.19745449864 - 1.03682714951 -0.25461190135 - 1.04689343251 -0.29945397424 - 1.05695971552 -0.33251152615 - 1.06702599852 -0.35446651907 - 1.07709228153 -0.36613456131 - 1.08715856453 -0.36844557794 - 1.09722484754 -0.36242303319 - 1.10729113054 -0.34916212861 - 1.11735741355 -0.32980740578 - 1.12742369655 -0.30553016041 - 1.13748997956 -0.27750615798 - 1.14755626256 -0.24689397276 - 1.15762254557 -0.21481436734 - 1.16768882857 -0.18233104406 - 1.17775511158 -0.15043315440 - 1.18782139458 -0.12001973830 - 1.19788767759 -0.09188641892 - 1.20795396059 -0.06671417375 - 1.21802024360 -0.04506276964 - 1.22808652660 -0.02736810504 - 1.23815280961 -0.01391918434 - 1.24821909261 -0.00496983242 - 1.25828537562 -0.00065815123 - 1.26835165862 0.00016744509 - 1.27841794163 0.00000000000 -# Vna:_______________ - 625 0.01001143727 6.24713685416 # npts, delta, cutoff - 0.00000000000 -3.74552761688 - 0.01001143727 -3.74509180016 - 0.02002287453 -3.74378488309 - 0.03003431180 -3.74160847928 - 0.04004574907 -3.73856526856 - 0.05005718633 -3.73465898744 - 0.06006862360 -3.72989441435 - 0.07008006086 -3.72427735098 - 0.08009149813 -3.71781460093 - 0.09010293540 -3.71051394545 - 0.10011437266 -3.70238411612 - 0.11012580993 -3.69343476657 - 0.12013724720 -3.68367644151 - 0.13014868446 -3.67312054475 - 0.14016012173 -3.66177930562 - 0.15017155899 -3.64966574391 - 0.16018299626 -3.63679363321 - 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5.77659930264 -0.69244972635 - 5.78661073991 -0.69125171582 - 5.79662217718 -0.69005784349 - 5.80663361444 -0.68886808795 - 5.81664505171 -0.68768242794 - 5.82665648898 -0.68650084235 - 5.83666792624 -0.68532331022 - 5.84667936351 -0.68414981073 - 5.85669080077 -0.68298032318 - 5.86670223804 -0.68181482705 - 5.87671367531 -0.68065330194 - 5.88672511257 -0.67949572758 - 5.89673654984 -0.67834208385 - 5.90674798711 -0.67719235077 - 5.91675942437 -0.67604650848 - 5.92677086164 -0.67490453727 - 5.93678229891 -0.67376641756 - 5.94679373617 -0.67263212990 - 5.95680517344 -0.67150165495 - 5.96681661070 -0.67037497355 - 5.97682804797 -0.66925206661 - 5.98683948524 -0.66813291520 - 5.99685092250 -0.66701750053 - 6.00686235977 -0.66590580389 - 6.01687379704 -0.66479780674 - 6.02688523430 -0.66369349063 - 6.03689667157 -0.66259283725 - 6.04690810883 -0.66149582841 - 6.05691954610 -0.66040244603 - 6.06693098337 -0.65931267217 - 6.07694242063 -0.65822648899 - 6.08695385790 -0.65714387877 - 6.09696529517 -0.65606482391 - 6.10697673243 -0.65498930693 - 6.11698816970 -0.65391731045 - 6.12699960696 -0.65284881723 - 6.13701104423 -0.65178381010 - 6.14702248150 -0.65072227205 - 6.15703391876 -0.64966418615 - 6.16704535603 -0.64860953558 - 6.17705679330 -0.64755830364 - 6.18706823056 -0.64651047374 - 6.19707966783 -0.64546602939 - 6.20709110509 -0.64442495420 - 6.21710254236 -0.64338723191 - 6.22711397963 -0.64235284634 - 6.23712541689 -0.64132178143 - 6.24713685416 -0.64029332051 -# Core:__________________________ - 262 0.01001989337 2.61519216974 # npts, delta, cutoff - 0.00000000000 0.87236701390 - 0.01001989337 0.87200154737 - 0.02003978674 0.87090598593 - 0.03005968011 0.86908291315 - 0.04007957348 0.86653661495 - 0.05009946685 0.86327306742 - 0.06011936022 0.85929991675 - 0.07013925359 0.85462645159 - 0.08015914697 0.84926356764 - 0.09017904034 0.84322372913 - 0.10019893371 0.83652092332 - 0.11021882708 0.82917060772 - 0.12023872045 0.82118965753 - 0.13025861382 0.81259630320 - 0.14027850719 0.80341006345 - 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1.85368027357 0.00000070599 - 1.86370016694 0.00000075297 - 1.87372006031 0.00000078962 - 1.88373995368 0.00000081563 - 1.89375984705 0.00000083100 - 1.90377974042 0.00000083600 - 1.91379963379 0.00000083113 - 1.92381952716 0.00000081707 - 1.93383942053 0.00000079466 - 1.94385931390 0.00000076485 - 1.95387920727 0.00000072869 - 1.96389910064 0.00000068725 - 1.97391899402 0.00000064163 - 1.98393888739 0.00000059292 - 1.99395878076 0.00000054217 - 2.00397867413 0.00000049040 - 2.01399856750 0.00000043854 - 2.02401846087 0.00000038746 - 2.03403835424 0.00000033790 - 2.04405824761 0.00000029055 - 2.05407814098 0.00000024597 - 2.06409803435 0.00000020461 - 2.07411792772 0.00000016683 - 2.08413782109 0.00000013288 - 2.09415771446 0.00000010294 - 2.10417760783 0.00000007705 - 2.11419750120 0.00000005521 - 2.12421739457 0.00000003733 - 2.13423728795 0.00000002324 - 2.14425718132 0.00000001275 - 2.15427707469 0.00000000558 - 2.16429696806 0.00000000144 - 2.17431686143 0.00000000001 - 2.18433675480 0.00000000093 - 2.19435664817 0.00000000387 - 2.20437654154 0.00000000845 - 2.21439643491 0.00000001433 - 2.22441632828 0.00000002116 - 2.23443622165 0.00000002863 - 2.24445611502 0.00000003644 - 2.25447600839 0.00000004429 - 2.26449590176 0.00000005196 - 2.27451579513 0.00000005922 - 2.28453568850 0.00000006589 - 2.29455558188 0.00000007182 - 2.30457547525 0.00000007688 - 2.31459536862 0.00000008100 - 2.32461526199 0.00000008411 - 2.33463515536 0.00000008620 - 2.34465504873 0.00000008725 - 2.35467494210 0.00000008729 - 2.36469483547 0.00000008637 - 2.37471472884 0.00000008455 - 2.38473462221 0.00000008191 - 2.39475451558 0.00000007854 - 2.40477440895 0.00000007454 - 2.41479430232 0.00000007002 - 2.42481419569 0.00000006508 - 2.43483408906 0.00000005983 - 2.44485398244 0.00000005439 - 2.45487387581 0.00000004886 - 2.46489376918 0.00000004334 - 2.47491366255 0.00000003791 - 2.48493355592 0.00000003267 - 2.49495344929 0.00000002768 - 2.50497334266 0.00000002302 - 2.51499323603 0.00000001872 - 2.52501312940 0.00000001484 - 2.53503302277 0.00000001139 - 2.54505291614 0.00000000841 - 2.55507280951 0.00000000590 - 2.56509270288 0.00000000385 - 2.57511259625 0.00000000226 - 2.58513248962 0.00000000113 - 2.59515238299 0.00000000044 - 2.60517227637 0.00000000010 - 2.61519216974 0.00000000000 - -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile -C 6.00 1 2 4 upf -# -# n l f energy (Ha) -1 0 2.00 -2 0 2.00 -2 1 2.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax -1 -# -# l, rc, ep, ncon, nbas, qcut -0 1.20000 -0.50533 4 7 9.00000 -1 1.25000 -0.19424 4 8 9.40000 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 -4 5 1.20000 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl -0 2 2.00000 -1 2 1.50000 -# -# MODEL CORE CHARGE -# icmod, fcfact, rcfact -3 4.00000 1.55000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh --12.00 12.00 0.02 -# -# OUTPUT GRID -# rlmax, drl -6.00 0.01 - diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord deleted file mode 100644 index ce2e9ebf2..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_coord +++ /dev/null @@ -1,10 +0,0 @@ -22.676714 0.000000 0.000000 -0.000000 22.676714 0.000000 -0.000000 0.000000 22.676714 -6 - 0.50000000 0.50000000 0.44437500 2 T T T - 0.50000000 0.50000000 0.55562500 2 T T T - 0.57859183 0.50000000 0.39900000 1 T T T - 0.57859183 0.50000000 0.60100000 1 T T T - 0.42140817 0.50000000 0.60100000 1 T T T - 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.myriad.ref b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.myriad.ref deleted file mode 100644 index 917b665b8..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.myriad.ref +++ /dev/null @@ -1,97 +0,0 @@ - ________________________________________________________________________ - - CONQUEST - - Concurrent Order N QUantum Electronic STructure - ________________________________________________________________________ - - Conquest lead developers: - D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), - L. Truflandier (U. Bordeaux) - - Developers: - M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), - S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), - U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) - - Early development: - I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) - - Original inspiration and project oversight: - M.J.Gillan (Keele, UCL) - ________________________________________________________________________ - - Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 - - Atomic coordinates (a0) - Atom X Y Z Species - 1 11.3384 11.3384 10.0770 2 - 2 11.3384 11.3384 12.5997 2 - 3 13.1206 11.3384 9.0480 1 - 4 13.1206 11.3384 13.6287 1 - 5 9.5562 11.3384 13.6287 1 - 6 9.5562 11.3384 9.0480 1 - - Default k-point sampling of Gamma point only - - This job was run on 2024/05/28 at 13:58 +0100 - Code was compiled on 2024/05/28 at 11:32 +0100 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-91-g46885280 - - Job title: isolated C2H4 with PBE0 - Job to be run: static calculation - - Ground state search: - Support functions represented with PAO basis - 1:1 PAO to SF mapping - Non-spin-polarised electrons - Solving for the K matrix using diagonalisation - - Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 - - Number of species: 2 - -------------------------------------------------------- - | # mass (au) Charge (e) SF Rad (a0) NSF Label | - -------------------------------------------------------- - | 1 1.008 1.000 7.030 4 H | - | 2 12.011 4.000 6.576 9 C | - -------------------------------------------------------- - - The calculation will be performed on 2 processes - - The calculation will be performed on 2 threads - - Using the default matrix multiplication kernel - - The functional used will be hyb PBE0 - - PulayMixSC: Reached SCF tolerance of 0.73165E-07 after 10 iterations - | Number of electrons = 12.000001 - |* Harris-Foulkes energy = -14.019940356921598 Ha - - force: Forces on atoms (Ha/a0) - force: Atom X Y Z - force: 1 0.0000000000 0.0000000000 -0.0048633424 - force: 2 0.0000000000 0.0000000000 0.0048633424 - force: 3 0.0584281986 0.0000000000 -0.0345831982 - force: 4 0.0584281986 0.0000000000 0.0345831982 - force: 5 -0.0584281986 0.0000000000 0.0345831982 - force: 6 -0.0584281986 0.0000000000 -0.0345831982 - - force: Maximum force : 0.05842820(Ha/a0) on atom 3 in x direction - force: Force Residual: 0.05550783 Ha/a0 - force: Total stress: -1.04689255 -0.00134924 -0.82870841 GPa - - BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file - - CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 - Basis: Bowler2019 - DM: Bowler:2006xr - Pseudopotentials: Hamann2013, Bowler2019 - - - Warnings written to file Conquest_warnings; please check - - Max total mem use is 285.403 MB - - Total run time was: 651.658 seconds diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref deleted file mode 100644 index 539996738..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_out.ref +++ /dev/null @@ -1,95 +0,0 @@ - ________________________________________________________________________ - - CONQUEST - - Concurrent Order N QUantum Electronic STructure - ________________________________________________________________________ - - Conquest lead developers: - D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), - L. Truflandier (U. Bordeaux) - - Developers: - M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), - S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), - U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) - - Early development: - I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) - - Original inspiration and project oversight: - M.J.Gillan (Keele, UCL) - ________________________________________________________________________ - - Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 - - Atomic coordinates (a0) - Atom X Y Z Species - 1 11.3384 11.3384 10.0770 2 - 2 11.3384 11.3384 12.5997 2 - 3 13.1206 11.3384 9.0480 1 - 4 13.1206 11.3384 13.6287 1 - 5 9.5562 11.3384 13.6287 1 - 6 9.5562 11.3384 9.0480 1 - - Default k-point sampling of Gamma point only - - This job was run on 2024/04/24 at 18:42 +0200 - Code was compiled on 2024/03/25 at 16:34 +0100 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.2-215-gc00a071c - - Job title: isolated C2H4 with PBE0 - Job to be run: static calculation - - Ground state search: - Support functions represented with PAO basis - 1:1 PAO to SF mapping - Non-spin-polarised electrons - Solving for the K matrix using diagonalisation - - Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 - - Number of species: 2 - -------------------------------------------------------- - | # mass (au) Charge (e) SF Rad (a0) NSF Label | - -------------------------------------------------------- - | 1 1.008 1.000 7.030 4 H | - | 2 12.011 4.000 6.576 9 C | - -------------------------------------------------------- - - The calculation will be performed on 4 processes - - The calculation will be performed on 2 threads - - The functional used will be hyb PBE0 - - PulayMixSC: Reached SCF tolerance of 0.73165E-07 after 10 iterations - | Number of electrons = 12.000001 - |* Harris-Foulkes energy = -14.019940353472691 Ha - - force: Forces on atoms (Ha/a0) - force: Atom X Y Z - force: 1 -0.0000000000 0.0000000000 -0.0048633431 - force: 2 -0.0000000000 0.0000000000 0.0048633431 - force: 3 0.0584281998 0.0000000000 -0.0345831989 - force: 4 0.0584281998 0.0000000000 0.0345831989 - force: 5 -0.0584281998 0.0000000000 0.0345831989 - force: 6 -0.0584281998 0.0000000000 -0.0345831989 - - force: Maximum force : 0.05842820(Ha/a0) on atom 4 in x direction - force: Force Residual: 0.05550783 Ha/a0 - force: Total stress: -1.04689257 -0.00134924 -0.82870843 GPa - - BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file - - CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 - Basis: Bowler2019 - DM: Bowler:2006xr - Pseudopotentials: Hamann2013, Bowler2019 - - - Warnings written to file Conquest_warnings; please check - - Max total mem use is 167.596 MB - - Total run time was: 147.643 seconds diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto deleted file mode 100644 index 973321d65..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H.gto +++ /dev/null @@ -1,10 +0,0 @@ -H -2 -1S 3 1.0 0 - 0.5275548006 0.6715259615 0.0000000000 - 2.7696753856 0.5826356660 0.0000000000 - 0.1171533205 0.3049461091 0.0000000000 -1P 3 0.0 1 - 0.0808680015 0.1247069341 0.0000000000 - 0.6090316947 0.0705490915 0.0000000000 - 3.9474039152 0.0358671499 0.0000000000 diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion b/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion deleted file mode 100644 index 0faa93ce1..000000000 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/H_PBE_SZP_CQ.ion +++ /dev/null @@ -1,3055 +0,0 @@ - - - Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 - Date generated : 2024/04/24 at 18:15 - - - Hamann code version : v3.3.1 - Hamann input file name: H.in (appended at end of file) - Core radii (bohr) : l=0 1.000 l=1 0.700 - 1 valence shells : 1s - XC functional code : 000101 - XC description : GGA PBE96 - - -H basis set with GGA PBE96 functional -n = 1, l = 0, 1 zetas - Radii: 6.73 -n = 3, l = 1, 1 zetas, perturbative polarisation shell - 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6.70724236065 0.00004552444 - 6.71725317015 0.00002278381 - 6.72726397964 0.00000000000 -# KBs:_______________ - 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry - 103 0.0100165306087297 1.0216861220904290 - 0.00000000000 3.86570030770 - 0.01001653061 3.88015668924 - 0.02003306122 3.92329938316 - 0.03004959183 3.99445154107 - 0.04006612243 4.09249607089 - 0.05008265304 4.21589168445 - 0.06009918365 4.36269512890 - 0.07011571426 4.53058919260 - 0.08013224487 4.71691607635 - 0.09014877548 4.91871561561 - 0.10016530609 5.13276779622 - 0.11018183670 5.35563892820 - 0.12019836730 5.58373077766 - 0.13021489791 5.81333195088 - 0.14023142852 6.04067074353 - 0.15024795913 6.26196869475 - 0.16026448974 6.47349404534 - 0.17028102035 6.67161433116 - 0.18029755096 6.85284730216 - 0.19031408157 7.01390951818 - 0.20033061217 7.15176178543 - 0.21034714278 7.26365094639 - 0.22036367339 7.34714726285 - 0.23038020400 7.40017702936 - 0.24039673461 7.42104984739 - 0.25041326522 7.40848028197 - 0.26042979583 7.36160356753 - 0.27044632644 7.27998523836 - 0.28046285704 7.16362452603 - 0.29047938765 7.01295160355 - 0.30049591826 6.82881871125 - 0.31051244887 6.61248540022 - 0.32052897948 6.36559816302 - 0.33054551009 6.09016478622 - 0.34056204070 5.78852392183 - 0.35057857131 5.46331032096 - 0.36059510191 5.11741634752 - 0.37061163252 4.75395037539 - 0.38062816313 4.37619272632 - 0.39064469374 3.98754983421 - 0.40066122435 3.59150738082 - 0.41067775496 3.19158305879 - 0.42069428557 2.79127974481 - 0.43071081618 2.39403970757 - 0.44072734678 2.00320058782 - 0.45074387739 1.62195372903 - 0.46076040800 1.25330547486 - 0.47077693861 0.90004195405 - 0.48079346922 0.56469781586 - 0.49080999983 0.24952931250 - 0.50082653044 -0.04350795224 - 0.51084306105 -0.31277637177 - 0.52085959165 -0.55696862859 - 0.53087612226 -0.77511485958 - 0.54089265287 -0.96658471089 - 0.55090918348 -1.13108438071 - 0.56092571409 -1.26864883138 - 0.57094224470 -1.37962942592 - 0.58095877531 -1.46467731771 - 0.59097530592 -1.52472298608 - 0.60099183652 -1.56095236745 - 0.61100836713 -1.57478007985 - 0.62102489774 -1.56782028323 - 0.63104142835 -1.54185573728 - 0.64105795896 -1.49880565324 - 0.65107448957 -1.44069293268 - 0.66109102018 -1.36961139134 - 0.67110755078 -1.28769355774 - 0.68112408139 -1.19707961135 - 0.69114061200 -1.09988799353 - 0.70115714261 -0.99818818082 - 0.71117367322 -0.89397615228 - 0.72119020383 -0.78914624980 - 0.73120673444 -0.68545470918 - 0.74122326505 -0.58449416520 - 0.75123979565 -0.48767763400 - 0.76125632626 -0.39622591782 - 0.77127285687 -0.31115905911 - 0.78128938748 -0.23329170740 - 0.79130591809 -0.16323233794 - 0.80132244870 -0.10138618439 - 0.81133897931 -0.04796168674 - 0.82135550992 -0.00298020040 - 0.83137204052 0.03371134049 - 0.84138857113 0.06242515296 - 0.85140510174 0.08361511537 - 0.86142163235 0.09785747224 - 0.87143816296 0.10583016929 - 0.88145469357 0.10829126673 - 0.89147122418 0.10605688275 - 0.90148775479 0.09997911474 - 0.91150428539 0.09092437351 - 0.92152081600 0.07975254524 - 0.93153734661 0.06729736867 - 0.94155387722 0.05434838106 - 0.95157040783 0.04163474624 - 0.96158693844 0.02981123369 - 0.97160346905 0.01944656620 - 0.98161999966 0.01101430792 - 0.99163653026 0.00487103566 - 1.00165306087 0.00137527857 - 1.01166959148 0.00036161876 - 1.02168612209 0.00000000000 - 0 2 -1.0689678359999999 #kb l, n (seq), energy in Ry - 103 0.0100165306087297 1.0216861220904290 - 0.00000000000 10.23583975500 - 0.01001653061 10.20688776968 - 0.02003306122 10.12039224494 - 0.03004959183 9.97742972601 - 0.04006612243 9.77977732329 - 0.05008265304 9.52988742590 - 0.06009918365 9.23085276265 - 0.07011571426 8.88636242954 - 0.08013224487 8.50064950314 - 0.09014877548 8.07843105093 - 0.10016530609 7.62484145389 - 0.11018183670 7.14536003823 - 0.12019836730 6.64573410599 - 0.13021489791 6.13189852662 - 0.14023142852 5.60989309778 - 0.15024795913 5.08577890719 - 0.16026448974 4.56555494587 - 0.17028102035 4.05507620722 - 0.18029755096 3.55997448549 - 0.19031408157 3.08558303692 - 0.20033061217 2.63686619633 - 0.21034714278 2.21835497124 - 0.22036367339 1.83408953040 - 0.23038020400 1.48756939143 - 0.24039673461 1.18171199711 - 0.25041326522 0.91882022486 - 0.26042979583 0.70055924147 - 0.27044632644 0.52794296445 - 0.28046285704 0.40133023740 - 0.29047938765 0.32043068495 - 0.30049591826 0.28432004936 - 0.31051244887 0.29146467778 - 0.32052897948 0.33975468124 - 0.33054551009 0.42654515908 - 0.34056204070 0.54870476158 - 0.35057857131 0.70267075338 - 0.36059510191 0.88450965180 - 0.37061163252 1.08998242919 - 0.38062816313 1.31461321302 - 0.39064469374 1.55376037291 - 0.40066122435 1.80268885314 - 0.41067775496 2.05664261532 - 0.42069428557 2.31091605129 - 0.43071081618 2.56092327223 - 0.44072734678 2.80226422539 - 0.45074387739 3.03078663373 - 0.46076040800 3.24264288500 - 0.47077693861 3.43434101732 - 0.48079346922 3.60278914633 - 0.49080999983 3.74533269743 - 0.50082653044 3.85978402504 - 0.51084306105 3.94444407260 - 0.52085959165 3.99811588107 - 0.53087612226 4.02010991284 - 0.54089265287 4.01024125576 - 0.55090918348 3.96881895069 - 0.56092571409 3.89662776869 - 0.57094224470 3.79490294117 - 0.58095877531 3.66529840565 - 0.59097530592 3.50984926856 - 0.60099183652 3.33092925291 - 0.61100836713 3.13120399076 - 0.62102489774 2.91358107196 - 0.63104142835 2.68115778291 - 0.64105795896 2.43716754124 - 0.65107448957 2.18492599799 - 0.66109102018 1.92777778750 - 0.67110755078 1.66904488566 - 0.68112408139 1.41197748307 - 0.69114061200 1.15970822508 - 0.70115714261 0.91521059560 - 0.71117367322 0.68126230607 - 0.72119020383 0.46039779706 - 0.73120673444 0.25484067388 - 0.74122326505 0.06646542645 - 0.75123979565 -0.10321912396 - 0.76125632626 -0.25308094764 - 0.77127285687 -0.38236897655 - 0.78128938748 -0.49071074318 - 0.79130591809 -0.57810364429 - 0.80132244870 -0.64490012465 - 0.81133897931 -0.69178717503 - 0.82135550992 -0.71976063281 - 0.83137204052 -0.73009485633 - 0.84138857113 -0.72430841445 - 0.85140510174 -0.70412649079 - 0.86142163235 -0.67144074729 - 0.87143816296 -0.62826742338 - 0.88145469357 -0.57670446205 - 0.89147122418 -0.51888845784 - 0.90148775479 -0.45695220826 - 0.91150428539 -0.39298362541 - 0.92152081600 -0.32898672498 - 0.93153734661 -0.26684535780 - 0.94155387722 -0.20829028894 - 0.95157040783 -0.15487015434 - 0.96158693844 -0.10792674683 - 0.97160346905 -0.06857499170 - 0.98161999966 -0.03768788917 - 0.99163653026 -0.01584063871 - 1.00165306087 -0.00367289735 - 1.01166959148 -0.00031943189 - 1.02168612209 0.00000000000 - 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry - 72 0.0100610607287875 0.7143353117439144 - 0.00000000000 -93.80393988937 - 0.01006106073 -93.49508177756 - 0.02012212146 -92.57473843649 - 0.03018318219 -91.06149194724 - 0.04024424292 -88.98573267503 - 0.05030530364 -86.38883037742 - 0.06036636437 -83.32200165012 - 0.07042742510 -79.84491642561 - 0.08048848583 -76.02408623897 - 0.09054954656 -71.93108497393 - 0.10061060729 -67.64065692282 - 0.11067166802 -63.22877034051 - 0.12073272875 -58.77067547415 - 0.13079378947 -54.33902560585 - 0.14085485020 -50.00211630260 - 0.15091591093 -45.82229392363 - 0.16097697166 -41.85457804754 - 0.17103803239 -38.14553453890 - 0.18109909312 -34.73242818139 - 0.19116015385 -31.64267273185 - 0.20122121458 -28.89358823720 - 0.21128227530 -26.49246315963 - 0.22134333603 -24.43691111883 - 0.23140439676 -22.71550105702 - 0.24146545749 -21.30863231828 - 0.25152651822 -20.18961861681 - 0.26158757895 -19.32593861696 - 0.27164863968 -18.68060734162 - 0.28170970041 -18.21361944775 - 0.29177076113 -17.88341479028 - 0.30183182186 -17.64831760123 - 0.31189288259 -17.46790310391 - 0.32195394332 -17.30424937442 - 0.33201500405 -17.12303793360 - 0.34207606478 -16.89447260283 - 0.35213712551 -16.59399412106 - 0.36219818624 -16.20277540465 - 0.37225924697 -15.70799088784 - 0.38232030769 -15.10286140415 - 0.39238136842 -14.38648391656 - 0.40244242915 -13.56346263738 - 0.41250348988 -12.64336443866 - 0.42256455061 -11.64002669469 - 0.43262561134 -10.57074999614 - 0.44268667207 -9.45541064234 - 0.45274773280 -8.31552944162 - 0.46280879352 -7.17333320040 - 0.47286985425 -6.05084392982 - 0.48293091498 -4.96902825792 - 0.49299197571 -3.94703567101 - 0.50305303644 -3.00154977882 - 0.51311409717 -2.14627118827 - 0.52317515790 -1.39154495912 - 0.53323621863 -0.74413933668 - 0.54329727935 -0.20717648043 - 0.55335834008 0.21979004628 - 0.56341940081 0.54056158546 - 0.57348046154 0.76195996262 - 0.58354152227 0.89339158922 - 0.59360258300 0.94633264298 - 0.60366364373 0.93375959343 - 0.61372470446 0.86955071434 - 0.62378576518 0.76788373820 - 0.63384682591 0.64265411052 - 0.64390788664 0.50693609126 - 0.65396894737 0.37250613905 - 0.66403000810 0.24944476905 - 0.67409106883 0.14582884363 - 0.68415212956 0.06752216216 - 0.69421319029 0.01801437429 - 0.70427425102 -0.00111961563 - 0.71433531174 0.00000000000 -# Vna:_______________ - 673 0.01001080949 6.72726397964 # npts, delta, cutoff - 0.00000000000 -2.21185745912 - 0.01001080949 -2.21104056609 - 0.02002161899 -2.20859549497 - 0.03003242848 -2.20453844386 - 0.04004323797 -2.19889582122 - 0.05005404747 -2.19170336711 - 0.06006485696 -2.18300500321 - 0.07007566645 -2.17285148969 - 0.08008647595 -2.16129896703 - 0.09009728544 -2.14840746108 - 0.10010809494 -2.13423942769 - 0.11011890443 -2.11885840169 - 0.12012971392 -2.10232780255 - 0.13014052342 -2.08470993039 - 0.14015133291 -2.06606517320 - 0.15016214240 -2.04645142977 - 0.16017295190 -2.02592373959 - 0.17018376139 -2.00453410389 - 0.18019457088 -1.98233147164 - 0.19020538038 -1.95936186400 - 0.20021618987 -1.93566860599 - 0.21022699936 -1.91129263672 - 0.22023780886 -1.88627287141 - 0.23024861835 -1.86064658956 - 0.24025942784 -1.83444982991 - 0.25027023734 -1.80771777436 - 0.26028104683 -1.78048510710 - 0.27029185632 -1.75278633999 - 0.28030266582 -1.72465609595 - 0.29031347531 -1.69612934667 - 0.30032428481 -1.66724160174 - 0.31033509430 -1.63802904951 - 0.32034590379 -1.60852864904 - 0.33035671329 -1.57877817668 - 0.34036752278 -1.54881622899 - 0.35037833227 -1.51868218548 - 0.36038914177 -1.48841613518 - 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6.48700455180 -0.15415482501 - 6.49701536129 -0.15391729765 - 6.50702617078 -0.15368050113 - 6.51703698028 -0.15344443210 - 6.52704778977 -0.15320908720 - 6.53705859926 -0.15297446310 - 6.54706940876 -0.15274055650 - 6.55708021825 -0.15250736412 - 6.56709102774 -0.15227488269 - 6.57710183724 -0.15204310896 - 6.58711264673 -0.15181203971 - 6.59712345622 -0.15158167173 - 6.60713426572 -0.15135200182 - 6.61714507521 -0.15112302683 - 6.62715588470 -0.15089474361 - 6.63716669420 -0.15066714901 - 6.64717750369 -0.15044023994 - 6.65718831319 -0.15021401330 - 6.66719912268 -0.14998846601 - 6.67720993217 -0.14976359502 - 6.68722074167 -0.14953939729 - 6.69723155116 -0.14931586981 - 6.70724236065 -0.14909300957 - 6.71725317015 -0.14887081359 - 6.72726397964 -0.14864884194 - -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile -H 1.00 0 1 4 upf -# -# n l f energy (Ha) -1 0 1.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax -1 -# -# l, rc, ep, ncon, nbas, qcut -0 1.00000 -0.23860 4 7 8.50000 -1 0.70000 0.05000 4 7 11.00000 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 -4 5 0.70000 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl -0 2 1.00000 -1 1 1.00000 -# -# MODEL CORE CHARGE -# icmod, fcfact, rcfact -0 0.00000 0.00000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh --12.00 12.00 0.02 -# -# OUTPUT GRID -# rlmax, drl -3.00 0.01 - diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/C_PBE_SZP_CQ.ion similarity index 100% rename from testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/C_PBE_SZP_CQ.ion rename to testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/C_PBE_SZP_CQ.ion diff --git a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_coord b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_coord new file mode 100644 index 000000000..9a671acc5 --- /dev/null +++ b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_coord @@ -0,0 +1,6 @@ +37.794523 0.000000 0.000000 +0.000000 37.794523 0.000000 +0.000000 0.000000 37.794523 +2 + 0.500000000000 0.500000000000 0.528013000000 2 T T T + 0.500000000000 0.500000000000 0.471987000000 1 T T T diff --git a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_input similarity index 72% rename from testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input rename to testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_input index 64e5a742f..a9ada50e3 100644 --- a/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF/Conquest_input +++ b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_input @@ -1,4 +1,4 @@ -IO.Title isolated C2H4 with PBE0 +IO.Title isolated CH with PBE0 IO.Coordinates Conquest_coord IO.FractionalCoordinates T IO.Iprint 0 @@ -17,7 +17,12 @@ Basis.BasisSet PAOs ## Energy Minimisation minE.SelfConsistent T -minE.SCTolerance 0.1e-6 +minE.SCTolerance 1.0e-4 + +## Spin Polarisation +Spin.SpinPolarised T +Spin.FixSpin F +Spin.Magn 1.0000 ## Integration Grid Grid.GridCutoff 90 @@ -26,13 +31,11 @@ Grid.GridCutoff 90 DM.SolutionMethod diagon ## EXX Parameters -EXX.Scheme 3 -EXX.GridSpacing 0.4 -EXX.GTO T +EXX.GridSpacing 0.6 +EXX.Scheme 1 ## Atomic Information %block ChemicalSpeciesLabel -1 1.0080 H H_PBE_SZP_CQ.ion +1 1.0080 H H_PBE_SZ_CQ.ion 2 12.0110 C C_PBE_SZP_CQ.ion %endblock - diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/H_PBE_SZ_CQ.ion similarity index 77% rename from testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion rename to testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/H_PBE_SZ_CQ.ion index 0faa93ce1..134fc4206 100644 --- a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF/H_PBE_SZP_CQ.ion +++ b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/H_PBE_SZ_CQ.ion @@ -1,7 +1,7 @@ Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 - Date generated : 2024/04/24 at 18:15 + Date generated : 2021/02/06 at 16:18 Hamann code version : v3.3.1 @@ -15,8 +15,6 @@ H basis set with GGA PBE96 functional n = 1, l = 0, 1 zetas Radii: 6.73 -n = 3, l = 1, 1 zetas, perturbative polarisation shell - Radii: 6.73 H pb nrl nc @@ -28,12 +26,12 @@ H # Label 1.0000000000 # Valence charge 1.0100000000 # Mass 0.0000000000 # Self energy - 1 2 # Lmax for basis, no of orbitals + 0 1 # Lmax for basis, no of orbitals 1 3 # Lmax for projectors, no of proj # PAOs:_______________ 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population 673 0.0100108094935117 6.7272639796398339 - 0.00000000000 1.56155255225 + 0.00000000000 1.56155255224 0.01001080949 1.56134081579 0.02002161899 1.56070586103 0.03003242848 1.55964896338 @@ -69,7 +67,7 @@ H # Label 0.33035671329 1.36406934614 0.34036752278 1.35366472507 0.35037833227 1.34312046995 - 0.36038914177 1.33244641698 + 0.36038914177 1.33244641697 0.37039995126 1.32165227563 0.38041076075 1.31074763480 0.39042157025 1.29974196964 @@ -706,681 +704,6 @@ H # Label 6.70724236065 0.00012970635 6.71725317015 0.00006475508 6.72726397964 0.00000000000 - 1 2 1 1 0.000000 #orbital l, n, z, is_polarized, population - 673 0.0100108094935117 6.7272639796398339 - 0.00000000000 1.83780326521 - 0.01001080949 1.75846754821 - 0.02002161899 1.70600498116 - 0.03003242848 1.66528974981 - 0.04004323797 1.63051606068 - 0.05005404747 1.59944748536 - 0.06006485696 1.57094741186 - 0.07007566645 1.54434958066 - 0.08008647595 1.51922768285 - 0.09009728544 1.49529239219 - 0.10010809494 1.47233891198 - 0.11011890443 1.45021762326 - 0.12012971392 1.42881644701 - 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6.59712345622 0.00030505320 - 6.60713426572 0.00028072066 - 6.61714507521 0.00025654067 - 6.62715588470 0.00023251160 - 6.63716669420 0.00020863188 - 6.64717750369 0.00018489992 - 6.65718831319 0.00016131414 - 6.66719912268 0.00013787300 - 6.67720993217 0.00011457497 - 6.68722074167 0.00009141853 - 6.69723155116 0.00006840218 - 6.70724236065 0.00004552444 - 6.71725317015 0.00002278381 - 6.72726397964 0.00000000000 # KBs:_______________ 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry 103 0.0100165306087297 1.0216861220904290 @@ -1724,7 +1047,7 @@ H # Label 0.53057290316 -0.99283426078 0.54058371265 -0.96689336359 0.55059452214 -0.94149588864 - 0.56060533164 -0.91666099966 + 0.56060533164 -0.91666099967 0.57061614113 -0.89240536932 0.58062695062 -0.86874310470 0.59063776012 -0.84568567394 From 580840e991f72c74a9d6690a393876d7473de053 Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 3 Dec 2024 17:07:40 +0100 Subject: [PATCH 233/249] modify EXX doc --- docs/input_tags.rst | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/docs/input_tags.rst b/docs/input_tags.rst index ba919f86f..e08d59cfd 100644 --- a/docs/input_tags.rst +++ b/docs/input_tags.rst @@ -58,7 +58,7 @@ General.FunctionalType (*integer*) At the moment, only LSDA Perdew-Wang 92 and the three GGA Perdew-Burke-Ernzerhof functional variants can be used in spin polarised calculations. - Only hybrid functionals with GGA PBE are allowed. Fraction of + At the moment, only hybrid functionals with GGA PBE are allowed. Fraction of exact exchange can be tuned. Note that, if the code is compiled with LibXC, the full LibXC @@ -1356,8 +1356,9 @@ Exact exchange (EXX) -------------------- EXX.Alpha (*real*) - Fraction of exact exchange for the DF XC functional. As a result, a value - of 1 yields to full EXX with no GGA exchange. + Fraction of exact exchange for the density functional XC + functional. For example, a value of 1 yields to full EXX with + no GGA exchange. *default*: 0.25 @@ -1373,6 +1374,8 @@ EXX.Scheme (*integer*) - 2 Direct SCF using explicit calculation of ERIs - 3 Indirect SCF using explicit calculation of ERIs and storage + We recommand either 1 or 3. + *default*: 1 EXX.Grid (*string*) From d78a0ce219646555742f58c2c2f134d3bd8da532 Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 3 Dec 2024 17:17:04 +0100 Subject: [PATCH 234/249] polish new test for EXX --- .../{C_PBE_DZP_CQ.ion => C_PBE_SZP_CQ.ion} | 650 +-- .../Conquest_input | 2 +- .../Conquest_out.ref | 38 +- .../C_PBE_SZP_CQ.ion | 3983 +++++++++++++++++ .../Conquest_coord | 10 + .../Conquest_input | 38 + .../H_PBE_SZ_CQ.ion | 2378 ++++++++++ 7 files changed, 6435 insertions(+), 664 deletions(-) rename testsuite/test_004_isol_C2H4_4proc_PBE0CRI/{C_PBE_DZP_CQ.ion => C_PBE_SZP_CQ.ion} (86%) create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_SZP_CQ.ion create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_CQ.ion b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_SZP_CQ.ion similarity index 86% rename from testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_CQ.ion rename to testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_SZP_CQ.ion index a671a58e1..d02721f29 100644 --- a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_DZP_CQ.ion +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/C_PBE_SZP_CQ.ion @@ -1,7 +1,7 @@ Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 - Date generated : 2023/11/30 at 18:12 + Date generated : 2023/11/30 at 18:44 Hamann code version : v3.3.1 @@ -14,10 +14,10 @@ C basis set with GGA PBE96 functional -n = 2, l = 0, 2 zetas - Radii: 6.25 3.17 -n = 2, l = 1, 2 zetas - Radii: 6.25 3.17 +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 n = 3, l = 2, 1 zetas, perturbative polarisation shell Radii: 6.25 @@ -31,7 +31,7 @@ C # Label 4.0000000000 # Valence charge 12.0100000000 # Mass 0.0000000000 # Self energy - 2 5 # Lmax for basis, no of orbitals + 2 3 # Lmax for basis, no of orbitals 1 4 # Lmax for projectors, no of proj # PAOs:_______________ 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population @@ -661,325 +661,6 @@ C # Label 6.22711397963 0.00008407297 6.23712541689 0.00004196698 6.24713685416 0.00000000000 - 0 2 2 0 0.000000 #orbital l, n, z, is_polarized, population - 317 0.0100162400580454 3.1651318583423453 - 0.00000000000 0.24219236097 - 0.01001624006 0.24253943247 - 0.02003248012 0.24357992712 - 0.03004872017 0.24531168886 - 0.04006496023 0.24773113109 - 0.05008120029 0.25083324710 - 0.06009744035 0.25461162454 - 0.07011368041 0.25905846400 - 0.08012992046 0.26416460142 - 0.09014616052 0.26991953448 - 0.10016240058 0.27631145273 - 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2.75446601596 0.02158077060 - 2.76448225602 0.02047005623 - 2.77449849608 0.01939236557 - 2.78451473614 0.01834737788 - 2.79453097619 0.01733477542 - 2.80454721625 0.01635424347 - 2.81456345631 0.01540547034 - 2.82457969637 0.01448814734 - 2.83459593643 0.01360196878 - 2.84461217648 0.01274663194 - 2.85462841654 0.01192183709 - 2.86464465660 0.01112728747 - 2.87466089666 0.01036268923 - 2.88467713672 0.00962775151 - 2.89469337678 0.00892218635 - 2.90470961683 0.00824570869 - 2.91472585689 0.00759803638 - 2.92474209695 0.00697889015 - 2.93475833701 0.00638799360 - 2.94477457707 0.00582507316 - 2.95479081712 0.00528985811 - 2.96480705718 0.00478208055 - 2.97482329724 0.00430147536 - 2.98483953730 0.00384778022 - 2.99485577736 0.00342073557 - 3.00487201741 0.00302008459 - 3.01488825747 0.00264557321 - 3.02490449753 0.00229695003 - 3.03492073759 0.00197396637 - 3.04493697765 0.00167637623 - 3.05495321770 0.00140393623 - 3.06496945776 0.00115640564 - 3.07498569782 0.00093354636 - 3.08500193788 0.00073512286 - 3.09501817794 0.00056090218 - 3.10503441799 0.00041065394 - 3.11505065805 0.00028415027 - 3.12506689811 0.00018116581 - 3.13508313817 0.00010147756 - 3.14509937823 0.00004486523 - 3.15511561828 0.00001111112 - 3.16513185834 0.00000000000 1 2 1 0 2.000000 #orbital l, n, z, is_polarized, population 625 0.0100114372662820 6.2471368541599936 0.00000000000 2.79225876701 @@ -1607,325 +1288,6 @@ C # Label 6.22711397963 0.00003474235 6.23712541689 0.00001731512 6.24713685416 0.00000000000 - 1 2 2 0 0.000000 #orbital l, n, z, is_polarized, population - 317 0.0100162400580454 3.1651318583423453 - 0.00000000000 3.96787415523 - 0.01001624006 3.96710168985 - 0.02003248012 3.96478524047 - 0.03004872017 3.96092766210 - 0.04006496023 3.95553371210 - 0.05008120029 3.94861004995 - 0.06009744035 3.94016523647 - 0.07011368041 3.93020973240 - 0.08012992046 3.91875589590 - 0.09014616052 3.90581797888 - 0.10016240058 3.89141212164 - 0.11017864064 3.87555634545 - 0.12019488070 3.85827054262 - 0.13021112075 3.83957646355 - 0.14022736081 3.81949770037 - 0.15024360087 3.79805966660 - 0.16025984093 3.77528957243 - 0.17027608099 3.75121639514 - 0.18029232104 3.72587084424 - 0.19030856110 3.69928532102 - 0.20032480116 3.67149387204 - 0.21034104122 3.64253213649 - 0.22035728128 3.61243728703 - 0.23037352134 3.58124796407 - 0.24038976139 3.54900420344 - 0.25040600145 3.51574735739 - 0.26042224151 3.48152000916 - 0.27043848157 3.44636588110 - 0.28045472163 3.41032973691 - 0.29047096168 3.37345727798 - 0.30048720174 3.33579503461 - 0.31050344180 3.29739025243 - 0.32051968186 3.25829077459 - 0.33053592192 3.21854492050 - 0.34055216197 3.17820136162 - 0.35056840203 3.13730899529 - 0.36058464209 3.09591681712 - 0.37060088215 3.05407379300 - 0.38061712221 3.01182873134 - 0.39063336226 2.96923015661 - 0.40064960232 2.92632618480 - 0.41066584238 2.88316440175 - 0.42068208244 2.83979174514 - 0.43069832250 2.79625439084 - 0.44071456255 2.75259764439 - 0.45073080261 2.70886583829 - 0.46074704267 2.66510223568 - 0.47076328273 2.62134894084 - 0.48077952279 2.57764681726 - 0.49079576284 2.53403541330 - 0.50081200290 2.49055289600 - 0.51082824296 2.44723599318 - 0.52084448302 2.40411994382 - 0.53086072308 2.36123845705 - 0.54087696313 2.31862367940 - 0.55089320319 2.27630617030 - 0.56090944325 2.23431488578 - 0.57092568331 2.19267716972 - 0.58094192337 2.15141875268 - 0.59095816342 2.11056375767 - 0.60097440348 2.07013471246 - 0.61099064354 2.03015256791 - 0.62100688360 1.99063672184 - 0.63102312366 1.95160504768 - 0.64103936371 1.91307392761 - 0.65105560377 1.87505828925 - 0.66107184383 1.83757164553 - 0.67108808389 1.80062613713 - 0.68110432395 1.76423257681 - 0.69112056401 1.72840049507 - 0.70113680406 1.69313818686 - 0.71115304412 1.65845275858 - 0.72116928418 1.62435017499 - 0.73118552424 1.59083530588 - 0.74120176430 1.55791197181 - 0.75121800435 1.52558298896 - 0.76123424441 1.49385021259 - 0.77125048447 1.46271457920 - 0.78126672453 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0.37479837498 - 1.45235480842 0.36732239719 - 1.46237104847 0.35998587141 - 1.47238728853 0.35278603872 - 1.48240352859 0.34572020166 - 1.49241976865 0.33878572269 - 1.50243600871 0.33198002269 - 1.51245224876 0.32530057961 - 1.52246848882 0.31874492700 - 1.53248472888 0.31231065274 - 1.54250096894 0.30599539766 - 1.55251720900 0.29979685430 - 1.56253344906 0.29371276568 - 1.57254968911 0.28774092404 - 1.58256592917 0.28187916973 - 1.59258216923 0.27612539001 - 1.60259840929 0.27047751795 - 1.61261464935 0.26493353136 - 1.62263088940 0.25949145173 - 1.63264712946 0.25414934317 - 1.64266336952 0.24890531142 - 1.65267960958 0.24375750290 - 1.66269584964 0.23870410373 - 1.67271208969 0.23374333877 - 1.68272832975 0.22887347080 - 1.69274456981 0.22409279956 - 1.70276080987 0.21939966090 - 1.71277704993 0.21479242599 - 1.72279328998 0.21026950045 - 1.73280953004 0.20582932358 - 1.74282577010 0.20147036756 - 1.75284201016 0.19719113673 - 1.76285825022 0.19299016680 - 1.77287449027 0.18886602418 - 1.78289073033 0.18481730525 - 1.79290697039 0.18084263566 - 1.80292321045 0.17694066969 - 1.81293945051 0.17311008960 - 1.82295569056 0.16934960494 - 1.83297193062 0.16565795202 - 1.84298817068 0.16203389320 - 1.85300441074 0.15847621638 - 1.86302065080 0.15498373438 - 1.87303689085 0.15155528442 - 1.88305313091 0.14818972750 - 1.89306937097 0.14488594793 - 1.90308561103 0.14164285278 - 1.91310185109 0.13845937136 - 1.92311809114 0.13533445475 - 1.93313433120 0.13226707529 - 1.94315057126 0.12925622611 - 1.95316681132 0.12630092068 - 1.96318305138 0.12340019234 - 1.97319929143 0.12055309386 - 1.98321553149 0.11775869703 - 1.99323177155 0.11501609222 - 2.00324801161 0.11232438796 - 2.01326425167 0.10968271059 - 2.02328049173 0.10709020380 - 2.03329673178 0.10454602829 - 2.04331297184 0.10204936139 - 2.05332921190 0.09959939670 - 2.06334545196 0.09719534371 - 2.07336169202 0.09483642750 - 2.08337793207 0.09252188835 - 2.09339417213 0.09025098143 - 2.10341041219 0.08802297650 - 2.11342665225 0.08583715755 - 2.12344289231 0.08369282253 - 2.13345913236 0.08158928302 - 2.14347537242 0.07952586397 - 2.15349161248 0.07750190338 - 2.16350785254 0.07551675203 - 2.17352409260 0.07356977320 - 2.18354033265 0.07166034244 - 2.19355657271 0.06978784727 - 2.20357281277 0.06795168690 - 2.21358905283 0.06615127208 - 2.22360529289 0.06438602473 - 2.23362153294 0.06265537779 - 2.24363777300 0.06095877499 - 2.25365401306 0.05929567054 - 2.26367025312 0.05766552900 - 2.27368649318 0.05606782503 - 2.28370273323 0.05450204314 - 2.29371897329 0.05296767757 - 2.30373521335 0.05146423198 - 2.31375145341 0.04999121936 - 2.32376769347 0.04854816175 - 2.33378393352 0.04713459010 - 2.34380017358 0.04575004408 - 2.35381641364 0.04439407188 - 2.36383265370 0.04306623005 - 2.37384889376 0.04176608334 - 2.38386513381 0.04049320450 - 2.39388137387 0.03924717414 - 2.40389761393 0.03802758056 - 2.41391385399 0.03683401959 - 2.42393009405 0.03566609447 - 2.43394633411 0.03452341563 - 2.44396257416 0.03340560062 - 2.45397881422 0.03231227391 - 2.46399505428 0.03124306679 - 2.47401129434 0.03019761720 - 2.48402753440 0.02917556963 - 2.49404377445 0.02817657495 - 2.50406001451 0.02720029032 - 2.51407625457 0.02624637904 - 2.52409249463 0.02531451043 - 2.53410873469 0.02440435972 - 2.54412497474 0.02351560793 - 2.55414121480 0.02264794175 - 2.56415745486 0.02180105344 - 2.57417369492 0.02097464071 - 2.58418993498 0.02016840661 - 2.59420617503 0.01938205943 - 2.60422241509 0.01861531260 - 2.61423865515 0.01786788459 - 2.62425489521 0.01713949882 - 2.63427113527 0.01642988353 - 2.64428737532 0.01573877172 - 2.65430361538 0.01506590106 - 2.66431985544 0.01441101378 - 2.67433609550 0.01377385658 - 2.68435233556 0.01315418057 - 2.69436857561 0.01255174116 - 2.70438481567 0.01196629800 - 2.71440105573 0.01139761486 - 2.72441729579 0.01084545961 - 2.73443353585 0.01030960408 - 2.74444977590 0.00978982405 - 2.75446601596 0.00928589911 - 2.76448225602 0.00879761263 - 2.77449849608 0.00832475167 - 2.78451473614 0.00786710694 - 2.79453097619 0.00742447269 - 2.80454721625 0.00699664665 - 2.81456345631 0.00658343002 - 2.82457969637 0.00618462732 - 2.83459593643 0.00580004639 - 2.84461217648 0.00542949833 - 2.85462841654 0.00507279737 - 2.86464465660 0.00472976092 - 2.87466089666 0.00440020940 - 2.88467713672 0.00408396628 - 2.89469337678 0.00378085795 - 2.90470961683 0.00349071371 - 2.91472585689 0.00321336572 - 2.92474209695 0.00294864890 - 2.93475833701 0.00269640094 - 2.94477457707 0.00245646221 - 2.95479081712 0.00222867572 - 2.96480705718 0.00201288708 - 2.97482329724 0.00180894445 - 2.98483953730 0.00161669848 - 2.99485577736 0.00143600230 - 3.00487201741 0.00126671142 - 3.01488825747 0.00110868375 - 3.02490449753 0.00096177951 - 3.03492073759 0.00082586120 - 3.04493697765 0.00070079358 - 3.05495321770 0.00058644360 - 3.06496945776 0.00048268040 - 3.07498569782 0.00038937520 - 3.08500193788 0.00030640135 - 3.09501817794 0.00023363424 - 3.10503441799 0.00017095126 - 3.11505065805 0.00011823181 - 3.12506689811 0.00007535722 - 3.13508313817 0.00004221043 - 3.14509937823 0.00001867675 - 3.15511561828 0.00000464352 - 3.16513185834 0.00000000000 2 3 1 1 0.000000 #orbital l, n, z, is_polarized, population 625 0.0100114372662820 6.2471368541599936 0.00000000000 2.97927741743 diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input index 7315fef45..aaf3cd3e8 100644 --- a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_input @@ -32,6 +32,6 @@ EXX.Scheme 1 ## Atomic Information %block ChemicalSpeciesLabel 1 1.0080 H H_PBE_SZ_CQ.ion -2 12.0110 C C_PBE_DZP_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion %endblock diff --git a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref index 9b92bb40e..69d76b9ff 100644 --- a/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref +++ b/testsuite/test_004_isol_C2H4_4proc_PBE0CRI/Conquest_out.ref @@ -34,9 +34,9 @@ Default k-point sampling of Gamma point only - This job was run on 2024/10/31 at 17:19 +0000 - Code was compiled on 2024/10/31 at 17:04 +0000 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-252-g3569739a + This job was run on 2024/12/03 at 15:37 +0100 + Code was compiled on 2024/12/03 at 14:46 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-256-gfe08b5ca Job title: isolated C2H4 with PBE0 Job to be run: static calculation @@ -54,10 +54,10 @@ | # mass (au) Charge (e) SF Rad (a0) NSF Label | -------------------------------------------------------- | 1 1.008 1.000 7.030 1 H | - | 2 12.011 4.000 6.576 13 C | + | 2 12.011 4.000 6.576 9 C | -------------------------------------------------------- - The calculation will be performed on 1 process + The calculation will be performed on 4 processes The calculation will be performed on 1 thread @@ -65,22 +65,22 @@ The functional used will be hyb PBE0 - PulayMixSC: Reached SCF tolerance of 0.46847E-07 after 12 iterations - | Number of electrons = 12.000010 - |* Harris-Foulkes energy = -14.102208349756978 Ha + PulayMixSC: Reached SCF tolerance of 0.79157E-07 after 15 iterations + | Number of electrons = 12.000013 + |* Harris-Foulkes energy = -13.959870942283880 Ha force: Forces on atoms (Ha/a0) force: Atom X Y Z - force: 1 0.0000000000 0.0000000000 -0.0244406997 - force: 2 0.0000000000 0.0000000000 0.0244406997 - force: 3 0.0566520803 0.0000000000 -0.0371086847 - force: 4 0.0566520803 0.0000000000 0.0371086847 - force: 5 -0.0566520803 0.0000000000 0.0371086847 - force: 6 -0.0566520803 0.0000000000 -0.0371086847 + force: 1 -0.0000000000 -0.0000000000 -0.0093924506 + force: 2 0.0000000000 -0.0000000000 0.0093924506 + force: 3 0.0921431811 0.0000000000 -0.0532306082 + force: 4 0.0921431811 -0.0000000000 0.0532306082 + force: 5 -0.0921431811 0.0000000000 0.0532306082 + force: 6 -0.0921431811 0.0000000000 -0.0532306082 - force: Maximum force : 0.05665208(Ha/a0) on atom 3 in x direction - force: Force Residual: 0.05706830 Ha/a0 - force: Total stress: -1.01748212 -0.00139125 -1.01659503 GPa + force: Maximum force : 0.09214318(Ha/a0) on atom 5 in x direction + force: Force Residual: 0.08705543 Ha/a0 + force: Total stress: -1.65650483 -0.00122588 -1.29183090 GPa BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file @@ -92,6 +92,6 @@ Warnings written to file Conquest_warnings; please check - Max total mem use is 423.273 MB + Max total mem use is 147.712 MB - Total run time was: 28.596 seconds + Total run time was: 15.510 seconds diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_SZP_CQ.ion b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_SZP_CQ.ion new file mode 100644 index 000000000..d02721f29 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/C_PBE_SZP_CQ.ion @@ -0,0 +1,3983 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2023/11/30 at 18:44 + + + Hamann code version : v3.3.1 + Hamann input file name: C.in (appended at end of file) + Core radii (bohr) : l=0 1.200 l=1 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +C basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 6.25 +n = 2, l = 1, 1 zetas + Radii: 6.25 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 6.25 + + + C pb nrl pcec + + +C # Element symbol +C # Label + 6.00 # Atomic number + 4.0000000000 # Valence charge + 12.0100000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 1 4 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 625 0.0100114372662820 6.2471368541599936 + 0.00000000000 0.36399167361 + 0.01001143727 0.36419984924 + 0.02002287453 0.36482394184 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1.02746162072 1.34375797800 + 1.03753477387 1.22699697162 + 1.04760792701 1.10984890192 + 1.05768108016 0.99352130543 + 1.06775423330 0.87919925377 + 1.07782738645 0.76803236081 + 1.08790053959 0.66112230089 + 1.09797369273 0.55951096588 + 1.10804684588 0.46416938442 + 1.11811999902 0.37598752940 + 1.12819315217 0.29576510396 + 1.13826630531 0.22420342262 + 1.14833945846 0.16189843855 + 1.15841261160 0.10933499217 + 1.16848576475 0.06688232302 + 1.17855891789 0.03476074535 + 1.18863207103 0.01315963064 + 1.19870522418 0.00240072996 + 1.20877837732 0.00003668747 + 1.21885153047 0.00000000000 + 1 1 -8.3999228184000003 #kb l, n (seq), energy in Ry + 128 0.0100662830049427 1.2784179416277266 + 0.00000000000 31.25755837793 + 0.01006628300 31.23086897360 + 0.02013256601 31.15097581211 + 0.03019884901 31.01840453115 + 0.04026513202 30.83402406279 + 0.05033141502 30.59903705834 + 0.06039769803 30.31496622860 + 0.07046398103 29.98363705932 + 0.08053026404 29.60715736163 + 0.09059654704 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0.00000064163 + 1.98393888739 0.00000059292 + 1.99395878076 0.00000054217 + 2.00397867413 0.00000049040 + 2.01399856750 0.00000043854 + 2.02401846087 0.00000038746 + 2.03403835424 0.00000033790 + 2.04405824761 0.00000029055 + 2.05407814098 0.00000024597 + 2.06409803435 0.00000020461 + 2.07411792772 0.00000016683 + 2.08413782109 0.00000013288 + 2.09415771446 0.00000010294 + 2.10417760783 0.00000007705 + 2.11419750120 0.00000005521 + 2.12421739457 0.00000003733 + 2.13423728795 0.00000002324 + 2.14425718132 0.00000001275 + 2.15427707469 0.00000000558 + 2.16429696806 0.00000000144 + 2.17431686143 0.00000000001 + 2.18433675480 0.00000000093 + 2.19435664817 0.00000000387 + 2.20437654154 0.00000000845 + 2.21439643491 0.00000001433 + 2.22441632828 0.00000002116 + 2.23443622165 0.00000002863 + 2.24445611502 0.00000003644 + 2.25447600839 0.00000004429 + 2.26449590176 0.00000005196 + 2.27451579513 0.00000005922 + 2.28453568850 0.00000006589 + 2.29455558188 0.00000007182 + 2.30457547525 0.00000007688 + 2.31459536862 0.00000008100 + 2.32461526199 0.00000008411 + 2.33463515536 0.00000008620 + 2.34465504873 0.00000008725 + 2.35467494210 0.00000008729 + 2.36469483547 0.00000008637 + 2.37471472884 0.00000008455 + 2.38473462221 0.00000008191 + 2.39475451558 0.00000007854 + 2.40477440895 0.00000007454 + 2.41479430232 0.00000007002 + 2.42481419569 0.00000006508 + 2.43483408906 0.00000005983 + 2.44485398244 0.00000005439 + 2.45487387581 0.00000004886 + 2.46489376918 0.00000004334 + 2.47491366255 0.00000003791 + 2.48493355592 0.00000003267 + 2.49495344929 0.00000002768 + 2.50497334266 0.00000002302 + 2.51499323603 0.00000001872 + 2.52501312940 0.00000001484 + 2.53503302277 0.00000001139 + 2.54505291614 0.00000000841 + 2.55507280951 0.00000000590 + 2.56509270288 0.00000000385 + 2.57511259625 0.00000000226 + 2.58513248962 0.00000000113 + 2.59515238299 0.00000000044 + 2.60517227637 0.00000000010 + 2.61519216974 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord new file mode 100644 index 000000000..ce2e9ebf2 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_coord @@ -0,0 +1,10 @@ +22.676714 0.000000 0.000000 +0.000000 22.676714 0.000000 +0.000000 0.000000 22.676714 +6 + 0.50000000 0.50000000 0.44437500 2 T T T + 0.50000000 0.50000000 0.55562500 2 T T T + 0.57859183 0.50000000 0.39900000 1 T T T + 0.57859183 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.60100000 1 T T T + 0.42140817 0.50000000 0.39900000 1 T T T diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input new file mode 100644 index 000000000..86f74cd05 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_input @@ -0,0 +1,38 @@ +IO.Title isolated C2H4 with PBE0 +IO.Coordinates Conquest_coord +IO.FractionalCoordinates T +IO.Iprint 0 + +## General Parameters +General.NumberOfSpecies 2 +General.DifferentFunctional T +General.FunctionalType 201 +General.PAOFromFiles T + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SelfConsistent T +minE.SCTolerance 1.0e-7 + +## Integration Grid +Grid.GridCutoff 90 + +## Finding Density Matrix +DM.SolutionMethod diagon + +## EXX Parameters +EXX.Scheme 3 +EXX.GridSpacing 0.6 +EXX.GTO F + +## Atomic Information +%block ChemicalSpeciesLabel +1 1.0080 H H_PBE_SZ_CQ.ion +2 12.0110 C C_PBE_SZP_CQ.ion +%endblock + diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion new file mode 100644 index 000000000..134fc4206 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/H_PBE_SZ_CQ.ion @@ -0,0 +1,2378 @@ + + + Git Branch: develop; tag, hash: v1.0.2-pre-32-g9f3c7e79 + Date generated : 2021/02/06 at 16:18 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 0 1 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255224 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 + 0.22023780886 1.46636102560 + 0.23024861835 1.45817803890 + 0.24025942784 1.44973918268 + 0.25027023734 1.44105545246 + 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6.50702617078 -0.15368050113 + 6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + From 56d26184c6f5b3ff7726d69f96709e9f83221978 Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 3 Dec 2024 17:37:33 +0100 Subject: [PATCH 235/249] update pytest files --- .github/workflows/makefile.yml | 4 ++-- testsuite/test_check_output.py | 8 ++++---- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/.github/workflows/makefile.yml b/.github/workflows/makefile.yml index 38cb4fa10..309bddbff 100644 --- a/.github/workflows/makefile.yml +++ b/.github/workflows/makefile.yml @@ -131,13 +131,13 @@ jobs: cat Conquest_out - name: Run test 006 - working-directory: ${{github.workspace}}/testsuite/test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF + working-directory: ${{github.workspace}}/testsuite/test_006_isol_C2H4_4proc_PBE0ERI run: | mpirun -np ${{matrix.np}} ../../bin/Conquest cat Conquest_out - name: Run test 007 - working-directory: ${{github.workspace}}/testsuite/test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF + working-directory: ${{github.workspace}}/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI run: | mpirun -np ${{matrix.np}} ../../bin/Conquest cat Conquest_out diff --git a/testsuite/test_check_output.py b/testsuite/test_check_output.py index 47b615a02..c3cb432c2 100644 --- a/testsuite/test_check_output.py +++ b/testsuite/test_check_output.py @@ -78,18 +78,18 @@ class TestClass: ], [ "test_004_isol_C2H4_4proc_PBE0CRI", - ["Harris-Foulkes energy"] + ['Harris-Foulkes energy','Max force','Force residual','Total stress'] ], [ "test_005_isol_C2H4_4proc_PBE0GTO", - ["Harris-Foulkes energy"] + ['Harris-Foulkes energy','Max force','Force residual','Total stress'] ], [ - "test_006_isol_C2H4_4proc_PBE0ERI_fullSZP_0.4_SCF", + "test_006_isol_C2H4_4proc_PBE0ERI", ['Harris-Foulkes energy','Max force','Force residual','Total stress'] ], [ - "test_007_isol_C2H4_4proc_PBE0ERI_fullSZP_GTO_SCF", + "test_007_isol_CH_spinpol_1proc_PBE0CRI", ['Harris-Foulkes energy','Max force','Force residual','Total stress'] ] ]) From 40754bd2296f3d479bee8a38407dca6d707d9b45 Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 3 Dec 2024 18:08:26 +0100 Subject: [PATCH 236/249] Add warning message for forces with EXX --- docs/input_tags.rst | 3 ++- src/force_module.f90 | 10 ++++++++-- 2 files changed, 10 insertions(+), 3 deletions(-) diff --git a/docs/input_tags.rst b/docs/input_tags.rst index e08d59cfd..ef7217026 100644 --- a/docs/input_tags.rst +++ b/docs/input_tags.rst @@ -59,7 +59,8 @@ General.FunctionalType (*integer*) Perdew-Burke-Ernzerhof functional variants can be used in spin polarised calculations. At the moment, only hybrid functionals with GGA PBE are allowed. Fraction of - exact exchange can be tuned. + exact exchange can be tuned. **Warning**: EXX contribution to forces are not + implemented yet. Note that, if the code is compiled with LibXC, the full LibXC set of functionals is available, selected with a negative six diff --git a/src/force_module.f90 b/src/force_module.f90 index db60122d9..1a0534099 100644 --- a/src/force_module.f90 +++ b/src/force_module.f90 @@ -239,7 +239,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & screened_ion_force, screened_ion_stress use pseudopotential_data, only: non_local use GenComms, only: my_barrier, inode, ionode, & - cq_abort, gsum + cq_abort, gsum, cq_warn ! TM new pseudo use pseudopotential_common, only: pseudo_type, OLDPS, SIESTA, & STATE, ABINIT, core_correction, flag_neutral_atom_projector @@ -276,7 +276,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & use io_module, only: atom_output_threshold, return_prefix use input_module, only: leqi, io_close use io_module, only: atom_output_threshold, return_prefix - + use XC, only: flag_functional_type implicit none ! Passed variables @@ -524,6 +524,12 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & max_compt = 0 ! print in Conquest output + if (inode == ionode .and. write_forces .and. (iprint_MD + min_layer>=0 .and. ni_in_cell=0 .and. ni_in_cell Date: Tue, 3 Dec 2024 18:33:05 +0100 Subject: [PATCH 237/249] added missing ref output file for test_006 --- .../Conquest_out.ref | 97 +++++++++++++++++++ 1 file changed, 97 insertions(+) create mode 100644 testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref diff --git a/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref new file mode 100644 index 000000000..6e6b6a0f6 --- /dev/null +++ b/testsuite/test_006_isol_C2H4_4proc_PBE0ERI/Conquest_out.ref @@ -0,0 +1,97 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 22.6767 a0 x 22.6767 a0 x 22.6767 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 11.3384 11.3384 10.0770 2 + 2 11.3384 11.3384 12.5997 2 + 3 13.1206 11.3384 9.0480 1 + 4 13.1206 11.3384 13.6287 1 + 5 9.5562 11.3384 13.6287 1 + 6 9.5562 11.3384 9.0480 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/12/03 at 15:41 +0100 + Code was compiled on 2024/12/03 at 14:46 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-256-gfe08b5ca + + Job title: isolated C2H4 with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.227 a0 x 0.227 a0 x 0.227 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.030 1 H | + | 2 12.011 4.000 6.576 9 C | + -------------------------------------------------------- + + The calculation will be performed on 4 processes + + The calculation will be performed on 1 thread + + Using the default matrix multiplication kernel + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.79157E-07 after 15 iterations + | Number of electrons = 12.000013 + |* Harris-Foulkes energy = -13.959870942283889 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 -0.0000000000 -0.0000000000 -0.0093924506 + force: 2 0.0000000000 -0.0000000000 0.0093924506 + force: 3 0.0921431811 0.0000000000 -0.0532306082 + force: 4 0.0921431811 0.0000000000 0.0532306082 + force: 5 -0.0921431811 0.0000000000 0.0532306082 + force: 6 -0.0921431811 0.0000000000 -0.0532306082 + + force: Maximum force : 0.09214318(Ha/a0) on atom 5 in x direction + force: Force Residual: 0.08705543 Ha/a0 + force: Total stress: -1.65650483 -0.00122588 -1.29183090 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 148.349 MB + + Total run time was: 23.710 seconds From 5ef7ea256a96eed7e943d842a897a33f7b8c0318 Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 3 Dec 2024 18:44:20 +0100 Subject: [PATCH 238/249] added missing ref output file for test_007 --- .../Conquest_out.ref | 89 +++++++++++++++++++ 1 file changed, 89 insertions(+) create mode 100644 testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref diff --git a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref new file mode 100644 index 000000000..925d49ea4 --- /dev/null +++ b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref @@ -0,0 +1,89 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 37.7945 a0 x 37.7945 a0 x 37.7945 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 18.8973 18.8973 19.9560 2 + 2 18.8973 18.8973 17.8385 1 + + Default k-point sampling of Gamma point only + + This job was run on 2024/12/03 at 17:02 +0100 + Code was compiled on 2024/12/03 at 14:46 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-256-gfe08b5ca + + Job title: isolated CH with PBE0 + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Spin-polarised electrons; population difference free + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.210 a0 x 0.210 a0 x 0.210 a0 + + Number of species: 2 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 1.008 1.000 7.139 1 H | + | 2 12.011 4.000 6.509 9 C | + -------------------------------------------------------- + + The calculation will be performed on 1 process + + The calculation will be performed on 1 thread + + Using the default matrix multiplication kernel + + The functional used will be hyb PBE0 + + PulayMixSC: Reached SCF tolerance of 0.46530E-04 after 7 iterations + | Number of electrons (u/d)= 3.000003 2.000002 + |* Harris-Foulkes energy = -6.193030183966469 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 -0.0000000000 0.1191612244 + force: 2 0.0000000000 0.0000000000 -0.1206586929 + + force: Maximum force : 0.12065869(Ha/a0) on atom 2 in z direction + force: Force Residual: 0.11991230 Ha/a0 + force: Total stress: 0.00023111 0.00023129 -0.13944795 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + + + Warnings written to file Conquest_warnings; please check + + Max total mem use is 1984.749 MB + + Total run time was: 68.902 seconds From 60d506c46bba32382b49752a76d7ff2fe45352eb Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 3 Dec 2024 19:02:37 +0100 Subject: [PATCH 239/249] correction test for spin-pol and EXX --- .../Conquest_out.ref | 30 ++++++++++--------- 1 file changed, 16 insertions(+), 14 deletions(-) diff --git a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref index 925d49ea4..9c105ade5 100644 --- a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref +++ b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref @@ -30,9 +30,9 @@ Default k-point sampling of Gamma point only - This job was run on 2024/12/03 at 17:02 +0100 - Code was compiled on 2024/12/03 at 14:46 +0100 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-256-gfe08b5ca + This job was run on 2024/12/03 at 18:59 +0100 + Code was compiled on 2024/12/03 at 18:05 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-266-g018f6d62 Job title: isolated CH with PBE0 Job to be run: static calculation @@ -55,24 +55,26 @@ The calculation will be performed on 1 process - The calculation will be performed on 1 thread + The calculation will be performed on 2 threads Using the default matrix multiplication kernel The functional used will be hyb PBE0 - PulayMixSC: Reached SCF tolerance of 0.46530E-04 after 7 iterations - | Number of electrons (u/d)= 3.000003 2.000002 - |* Harris-Foulkes energy = -6.193030183966469 Ha + PulayMixSC: Reached SCF tolerance of 0.57025E-03 after 4 iterations + | Number of electrons (u/d)= 3.000002 2.000002 + |* Harris-Foulkes energy = -6.192977992070597 Ha + + WARNING: For hybrid PBE0 forces are not consistent! force: Forces on atoms (Ha/a0) force: Atom X Y Z - force: 1 0.0000000000 -0.0000000000 0.1191612244 - force: 2 0.0000000000 0.0000000000 -0.1206586929 + force: 1 0.0000000000 0.0000000000 0.1280359876 + force: 2 0.0000000000 0.0000000000 -0.1224210376 - force: Maximum force : 0.12065869(Ha/a0) on atom 2 in z direction - force: Force Residual: 0.11991230 Ha/a0 - force: Total stress: 0.00023111 0.00023129 -0.13944795 GPa + force: Maximum force : 0.12803599(Ha/a0) on atom 1 in z direction + force: Force Residual: 0.12525998 Ha/a0 + force: Total stress: -0.00069579 -0.00069579 -0.14086907 GPa BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file @@ -84,6 +86,6 @@ Warnings written to file Conquest_warnings; please check - Max total mem use is 1984.749 MB + Max total mem use is 1981.173 MB - Total run time was: 68.902 seconds + Total run time was: 48.339 seconds From 09ef660bdd76897b46457a402fe4f34c16d55ac5 Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 3 Dec 2024 19:15:57 +0100 Subject: [PATCH 240/249] input correction test for spin-pol and EXX --- testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_input | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_input b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_input index a9ada50e3..135308b4b 100644 --- a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_input +++ b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_input @@ -17,7 +17,7 @@ Basis.BasisSet PAOs ## Energy Minimisation minE.SelfConsistent T -minE.SCTolerance 1.0e-4 +minE.SCTolerance 1.0e-3 ## Spin Polarisation Spin.SpinPolarised T From 5fc7d54bfe8123d7a0faa9ba66b503e2fdc3a95f Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 5 Dec 2024 14:11:23 +0000 Subject: [PATCH 241/249] Added note to README that GTH/HGH have not been tested --- pseudo-and-pao/README.md | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/pseudo-and-pao/README.md b/pseudo-and-pao/README.md index 2a4410081..60a007a2d 100644 --- a/pseudo-and-pao/README.md +++ b/pseudo-and-pao/README.md @@ -7,7 +7,11 @@ and GTH_PBE. It also includes the input files you will need for generating basis sets of your own using the CONQUEST basis generation code. More -details are found in the documentation directory. +details are found in the documentation directory. Please note that +the implementation of the GTH/HGH potentials, and the PAOs associated +with them, is still at a relatively early stage and has not been +tested. If you find any issues with these, please report them to the +developers. The potentials are available for LDA, PBE and PBEsol exchange-correlation functionals. From ee3219647a54743e1cac08a4cff3fbce75b6c472 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 5 Dec 2024 14:33:20 +0000 Subject: [PATCH 242/249] Warn user if optimising cell and ions with cell constraints Constraints are not applied in this case; warning now printed --- src/initial_read_module.f90 | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index 5febff318..bf5938f17 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -1594,6 +1594,11 @@ subroutine read_input(start, start_L, titles, vary_mu,& flag_variable_cell = flag_opt_cell optcell_method = fdf_integer('AtomMove.OptCellMethod', 1) cell_constraint_flag = fdf_string(20,'AtomMove.OptCell.Constraint','none') + ! Warn user if applying constraints with OptCellMethod 3 + if(optcell_method==3.and.(.not.leqi(cell_constraint_flag,'none'))) then + call cq_warn(sub_name,"Cell constraints NOT applied for OptCellMethod 3") + cell_constraint_flag = 'none' + end if cell_en_tol = fdf_double('AtomMove.OptCell.EnTol',0.00001_double) ! It makes sense to use GPa here so I'm changing the default to 0.1GPa cell_stress_tol = fdf_double('AtomMove.StressTolerance',0.1_double) !005_double) From 759baabb93e73b29ef68d141cb8572b756d53904 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Thu, 5 Dec 2024 14:48:20 +0000 Subject: [PATCH 243/249] Initial atomic spin only set for spin polarised calculations The atomic spin was being read without testing for an overall spin polarised calculation, leading to the initial atomic spin flag being set and a crash. Now fixed. --- src/initial_read_module.f90 | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index 5febff318..a515f72b8 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -1362,7 +1362,7 @@ subroutine read_input(start, start_L, titles, vary_mu,& !maxnsf = 0 !max_rc = zero min_blip_sp = 1.0e8_double - flag_InitialAtomicSpin = .false. + flag_InitialAtomicSpin = .false. do i=1,n_species charge(i) = zero charge_up(i) = zero @@ -1383,13 +1383,15 @@ subroutine read_input(start, start_L, titles, vary_mu,& ! do while(fdf_bline(bp,line)) ! While there are lines in the block if(fdf_block(species_label(i))) then !charge(i) = fdf_double ('Atom.ValenceCharge',zero) - charge_up(i) = fdf_double ('Atom.SpinNeUp',zero) - charge_dn(i) = fdf_double ('Atom.SpinNeDn',zero) - sum_elecN_spin = charge_up(i)+charge_dn(i) - if (abs(sum_elecN_spin)>RD_ERR) then - flag_InitialAtomicSpin = .true. - ! We will check that the sum of charge_up and charge_dn matches charge later - endif + if(flag_spin_polarisation) then + charge_up(i) = fdf_double ('Atom.SpinNeUp',zero) + charge_dn(i) = fdf_double ('Atom.SpinNeDn',zero) + sum_elecN_spin = charge_up(i)+charge_dn(i) + if (abs(sum_elecN_spin)>RD_ERR) then + flag_InitialAtomicSpin = .true. + ! We will check that the sum of charge_up and charge_dn matches charge later + endif + end if nsf_species(i) = fdf_integer('Atom.NumberOfSupports',0) RadiusSupport(i) = fdf_double ('Atom.SupportFunctionRange',zero) !RadiusAtomf(i) = RadiusSupport(i) ! = r_pao for (atomf=paof) or r_sf for (atomf==sf) From 88ed35e2bed73b893dca1db8ca91d974fb266326 Mon Sep 17 00:00:00 2001 From: Lionel Date: Thu, 5 Dec 2024 16:03:43 +0100 Subject: [PATCH 244/249] recover develop verion of test_check_output.py and add EXX tests --- testsuite/test_check_output.py | 116 +++++++++++++++++++++------------ 1 file changed, 74 insertions(+), 42 deletions(-) diff --git a/testsuite/test_check_output.py b/testsuite/test_check_output.py index c3cb432c2..901aa52f9 100644 --- a/testsuite/test_check_output.py +++ b/testsuite/test_check_output.py @@ -28,14 +28,14 @@ def read_conquest_out(path=".", filename="Conquest_out"): return Results -def results(path): +def results(path, key): ''' Reads a result and its reference, selects one value with key and returns it. ''' ref_result = read_conquest_out(path, "Conquest_out.ref") test_result = read_conquest_out(path, "Conquest_out") - return (ref_result, test_result) + return (ref_result[key], test_result[key]) def precision(key='_'): ''' @@ -49,11 +49,8 @@ def precision(key='_'): else: return 1e-4 ''' - if (key == 'Harris-Foulkes energy'): - return 1e-8 - else: - return 1e-4 - + + return 1e-4 @pytest.fixture def testsuite_directory(): @@ -63,38 +60,73 @@ def testsuite_directory(): return pathlib.Path(__file__).parent.resolve() class TestClass: - @pytest.mark.parametrize("test_dir,keys", [ - [ - "test_001_bulk_Si_1proc_Diag", - ['Harris-Foulkes energy','Max force','Force residual','Total stress'] - ], - [ - "test_002_bulk_Si_1proc_OrderN", - ['Harris-Foulkes energy','Max force','Force residual','Total stress'] - ], - [ - "test_003_bulk_BTO_polarisation", - ['Harris-Foulkes energy','Max force','Force residual','Total polarisation'] - ], - [ - "test_004_isol_C2H4_4proc_PBE0CRI", - ['Harris-Foulkes energy','Max force','Force residual','Total stress'] - ], - [ - "test_005_isol_C2H4_4proc_PBE0GTO", - ['Harris-Foulkes energy','Max force','Force residual','Total stress'] - ], - [ - "test_006_isol_C2H4_4proc_PBE0ERI", - ['Harris-Foulkes energy','Max force','Force residual','Total stress'] - ], - [ - "test_007_isol_CH_spinpol_1proc_PBE0CRI", - ['Harris-Foulkes energy','Max force','Force residual','Total stress'] - ] - ]) - def test_all(self, test_dir, keys, testsuite_directory): - path = os.path.join(testsuite_directory, test_dir) - ref_results, test_results = results(path) - for key in keys: - np.testing.assert_allclose(ref_results[key], test_results[key], rtol = precision(key), verbose = True) + @pytest.mark.parametrize("key",['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total stress']) + def test_001(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_001_bulk_Si_1proc_Diag") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key", ['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total stress']) + def test_002(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_002_bulk_Si_1proc_OrderN") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key", ['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total polarisation']) + def test_003(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_003_bulk_BTO_polarisation") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key",['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total stress']) + def test_004(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_004_isol_C2H4_4proc_PBE0CRI") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key",['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total stress']) + def test_005(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_005_isol_C2H4_4proc_PBE0GTO") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key",['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total stress']) + def test_006(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_006_isol_C2H4_4proc_PBE0ERI") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + + @pytest.mark.parametrize("key",['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total stress']) + def test_007(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_007_isol_CH_spinpol_1proc_PBE0CRI") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + From 2be6761c2168ebf2e15e8e7c851cd3d03b2c3895 Mon Sep 17 00:00:00 2001 From: Lionel Date: Thu, 5 Dec 2024 16:17:09 +0100 Subject: [PATCH 245/249] restore mem printing from memory_module --- src/memory_module.f90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/memory_module.f90 b/src/memory_module.f90 index 51498657e..5c65ae0d9 100644 --- a/src/memory_module.f90 +++ b/src/memory_module.f90 @@ -223,8 +223,8 @@ subroutine write_mem_use(lun, area) if (present(lun).and.present(area)) then write(lun,'(4x,"Max mem use for area ",i4," is ",f10.3," ",a2)') & area,real(max_alloc_area(area))*mem_conv,mem_units(m_units) - !write(io_lun,'(4x,"Max mem use for area ",i4," is ",f10.3," ",a2)') & - ! area,real(max_alloc_area(area))*mem_conv,mem_units(m_units) + write(io_lun,'(4x,"Max mem use for area ",i4," is ",f10.3," ",a2)') & + area,real(max_alloc_area(area))*mem_conv,mem_units(m_units) else if(inode==ionode) then if(iprint>2) then From f9d00645d43e72fa8d70d129491cd64af75fea0e Mon Sep 17 00:00:00 2001 From: Lionel Date: Thu, 5 Dec 2024 16:26:51 +0100 Subject: [PATCH 246/249] retore n1 = floor(r/del_x) in ol_ang_coeff_subs --- src/ol_ang_coeff_subs.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ol_ang_coeff_subs.f90 b/src/ol_ang_coeff_subs.f90 index 04dc44318..e9720b4b3 100644 --- a/src/ol_ang_coeff_subs.f90 +++ b/src/ol_ang_coeff_subs.f90 @@ -1080,7 +1080,7 @@ subroutine pao_rad_vals_fetch(spec,l,nzeta,m,r,f_r,df_r) n1 = 0; n2 = 0; xj1 = zero; xj2 = zero;a=zero b = zero; c = zero; d = zero - n1 = aint(r/del_x) + n1 = floor(r/del_x) n2 = n1+1 xj1 = n1*del_x xj2 = xj1+del_x From 3a6da307a26170611ea9519d8fbfe0fcf9219991 Mon Sep 17 00:00:00 2001 From: David Bowler Date: Fri, 13 Dec 2024 15:45:33 +0000 Subject: [PATCH 247/249] Updated version numbers --- README.md | 2 +- docs/conf.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 01cd052df..a0e032853 100644 --- a/README.md +++ b/README.md @@ -50,4 +50,4 @@ DOI for the specific version you have used in any given study. ## Version number -CONQUEST is now at version 1.3 (tag:v1.3) +CONQUEST is now at version 1.4 (tag:v1.4) diff --git a/docs/conf.py b/docs/conf.py index b5b0f6847..e139dcfd4 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -63,9 +63,9 @@ # built documents. # # The short X.Y version. -version = u'1.3' +version = u'1.4' # The full version, including alpha/beta/rc tags. -release = u'1.3' +release = u'1.4' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. From 45beb528607b810397a31105783fa15f5ba63197 Mon Sep 17 00:00:00 2001 From: Tsuyoshi Miyazaki Date: Tue, 17 Dec 2024 18:29:07 +0900 Subject: [PATCH 248/249] changed the part "Diag.BlockSizeR" in manual changed the part "Diag.BlockSizeR" in manual --- docs/input_tags.rst | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/docs/input_tags.rst b/docs/input_tags.rst index ef7217026..5a3595571 100644 --- a/docs/input_tags.rst +++ b/docs/input_tags.rst @@ -692,8 +692,11 @@ Diag.PaddingHmatrix (*boolean*) Diag.BlockSizeR (*integer*) Block size for rows (See next). + From v1.4, the default value is 30 when Diag.PaddingHmatrix is true. + It is recommended to check the efficiency (CPU time) on your platform by changing this value. + Usually 20-30 is appropriate. - *default*: Determined automatically + *default*: 30 or Determined automatically (if Diag.PaddingHmatrix= true) Diag.BlockSizeC (*integer*) R ... rows, C ... columns From c27c0681f72b1d84537e02e213a9220e8fb63d0c Mon Sep 17 00:00:00 2001 From: Tsuyoshi Miyazaki Date: Wed, 18 Dec 2024 11:45:49 +0900 Subject: [PATCH 249/249] changed the default value of BlockSizeR from 30 to 32 changed the default value of BlockSizeR from 30 to 32 --- docs/input_tags.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/input_tags.rst b/docs/input_tags.rst index 5a3595571..b3180c33c 100644 --- a/docs/input_tags.rst +++ b/docs/input_tags.rst @@ -692,11 +692,11 @@ Diag.PaddingHmatrix (*boolean*) Diag.BlockSizeR (*integer*) Block size for rows (See next). - From v1.4, the default value is 30 when Diag.PaddingHmatrix is true. + From v1.4, the default value is 32 when Diag.PaddingHmatrix is true. It is recommended to check the efficiency (CPU time) on your platform by changing this value. - Usually 20-30 is appropriate. + Usually 20-40 is appropriate. - *default*: 30 or Determined automatically (if Diag.PaddingHmatrix= true) + *default*: 32 or Determined automatically (if Diag.PaddingHmatrix= true) Diag.BlockSizeC (*integer*) R ... rows, C ... columns