From 14b481f9fe9e4dfa0cde5faf95131418537da1ce Mon Sep 17 00:00:00 2001 From: dyzheng <49852742+dyzheng@users.noreply.github.com> Date: Mon, 3 May 2021 20:03:53 +0800 Subject: [PATCH 1/3] update (#2) * modify h_psi to make it able to calculate all bands in one time * add ORB_api in src_external * update ORB_api and modifies related files in ABACUS * 1. add OpenMP in PW_Basis::setup_structure_factor * fix a bug in schmit_orth which results from commit e647aa9 * update ORB files * delete usage of tools.h in ORB_gaunt_table * 1. delete unnecessary header files included in class Sph_Bessel_Recursive * add lat0 parameter in ORB_control::set_orb_tables subroutine to minimize global variables * modify ORB_table_beta.cpp and ORB_table_beta.h * set ntype as an input parameter * keep eliminating global variables in ORB files * keep eliminating global variables in ORB * add math_integral class * delete SimpsonIntegrals in Mathzone, use the one in src_global/math_integral.h instead * some files haven't be successfully submitted in reading descriptor * make Exx_Abfs::Lmax as an input for ORB module * fix a bug in h_psi for NSPIN!=4 * out lcao-line descriptor * add new input parameter read_file_dir * eliminate inclusion of global files in ORB* files * add __NORMAL option in complex to avoid linking to lapack in some cases * update matrix to make connecting to lapack unnecessary * update of ORB files * optimize src_lcao/LCAO_gen_fixedH.cpp * delete useless variable itia* in ORB_read * delete nkb variable in ORB_read, the variable has been defined in ppcell.nkb * add GRID_api in src_external * fixed bug in cell-relax, start refactor after_vc part * fix a segfault in src_lcao/LCAO_gen_fixedH.cpp * delte NEW_DM global variable, use INPUT.new_dm instead, this will be modified further in future * add some comments in ylm and ORB_gen_tables * fixed a bug in FORCE&&STRESS, but this part still puzzling * refactor some repete codes in Unitcell * update grid base * seems a bug in src_lcao/LCAO_gen_fixedH.cpp when multiple cores are parallel * 1. add BSSE for lcao 1.1 src_pw/pseudopot_upf.h 1.2 src_pw/pseudopot_upf.cpp 1.3 src_pw/atom_pseudo.h 1.4 src_io/read_atoms.cpp 1.5 src_io/read_pseudopot.cpp 1.6 src_pw/charge.cpp 2. refactor Charge::atomic_rho() 2.1 src_pw/charge.cpp * fixed nspin=2 bug * fix bugs in lcao-line descriptor * fix ORB_gen_tables conflicts * revert * fix a bug about no initialization of variable * DFT+U stress Fix bug of stress of DFT+U; Change fortran code lscc.f90 to C++ * Delete lscc.f * Revert "DFT+U" * fix a bug when the pseudopotential dir is incorrect * delete ucell.lmax in ORB* * set ORB parameters in ORB codes, not through global variables * 1. fix bug of flag_empty_element * 1. delete testing header file * fixed bug of relax * 1. add Matrix3::Zero() * 1. fix bug in Vdwd2::cal_stress() * DFT+U (#25) * DFT+U fix the problem of dftu_relax.h header file * DFT+U Fix bug in stress calculation; delete lscc.f * Update README * avoid using INPUT.descriptor * update soc class for non-local pseudopotential initial * 1. add bcast flag_empty_element in Atom::bcast_atom() * update reader of upf ONCV pseudopotential * eliminate INPUT.descriptor in ORB codes * cleanup some .h files * update formats in ORB * update ORB_gen_tables * delete Coefficient_D in ORB_nonlocal * keep cleaning ORB_nonlocal * keep cleaning ORB * add __OPENMP option for openmp codes * update ORB codes * add parameter in set_orb * keep on updating ORB * delete a useless variable in ORB_read * delte a useless function in ORB_read * add MY_RANK as an input parameter for ORB module * add two variables in set_orb * update ORB * update file pointers in ORB * add correct warning when the orbital files cannot be found * ready for reconstruction of nchi array for ORB module * update some formats in pdiag_double * extract common parts in 'Read_PAO' and 'Read_Descriptor' to function 'read_orb_file' * 1. fix bug of operator*(const double&, const Matrix3&) 2. delete default parameters in Matrix3() * 1. delete Matrix3::Reset() * Update README * reformat some pseudopotential codes * delete pseudo_us class * merge pseudo_atom and pseudo_h classes to pseudo_nc * update pseudo_nc * update ORB include files * change pseudopot_cell_vl and _vnl to more appropriate names, namely, VL_in_pw and VNL_in_pw, respectively * divide pseudopot_upf to two files * change read_pseudopot to read_cell_pseudopots * divide read_pseudopotentials to three formats: upf100 stands for version of upf, upf201 stands for upf.2.0.1, and vwr * add vdwd3 Co-authored-by: Han Wang Co-authored-by: qianrui Co-authored-by: mohan Co-authored-by: linpz Co-authored-by: maki49 <1579492865@qq.com> Co-authored-by: Yu Liu <77716030+YuLiu98@users.noreply.github.com> Co-authored-by: YuLiu Co-authored-by: 80610702-git Co-authored-by: Quxin <78459762+80610702-git@users.noreply.github.com> Co-authored-by: jiyuyang --- ABACUS.develop/examples/H2O-deepks-lcao/INPUT | 1 + ABACUS.develop/examples/H2O-deepks-lcao/STRU | 4 + .../examples/H2O-deepks-lcao/jle.orb | 338 +- ABACUS.develop/source/Makefile | 4 +- ABACUS.develop/source/Makefile.Objects | 19 +- ABACUS.develop/source/README | 28 +- ABACUS.develop/source/input.cpp | 34 +- ABACUS.develop/source/input.h | 5 +- ABACUS.develop/source/input_conv.cpp | 58 +- ABACUS.develop/source/run_lcao.cpp | 16 +- .../source/src_external/GRID_api/Makefile | 63 + .../src_external/GRID_api/Makefile.Objects | 26 + .../src_external/GRID_api/Makefile.system | 14 + .../src_external/GRID_api/Makefile.vars | 29 + .../source/src_external/GRID_api/main.cpp | 45 + .../source/src_external/ORB_api/Makefile | 63 + .../src_external/ORB_api/Makefile.Objects | 35 + .../src_external/ORB_api/Makefile.system | 14 + .../source/src_external/ORB_api/Makefile.vars | 29 + .../source/src_external/ORB_api/main.cpp | 45 + .../source/src_global/complexarray.cpp | 8 - .../source/src_global/complexarray.h | 7 - .../source/src_global/complexmatrix.cpp | 44 +- .../source/src_global/complexmatrix.h | 7 +- ABACUS.develop/source/src_global/constants.h | 4 - .../src_global/global_function-func_each_2.h | 19 +- .../source/src_global/global_function.cpp | 8 +- .../source/src_global/global_function.h | 5 - .../source/src_global/global_variable.cpp | 3 +- .../source/src_global/global_variable.h | 2 +- .../source/src_global/gram_schmidt_orth-inl.h | 7 +- ABACUS.develop/source/src_global/integral.cpp | 14 +- ABACUS.develop/source/src_global/integral.h | 11 +- .../source/src_global/lapack_connector.h | 17 +- .../source/src_global/math_integral.cpp | 220 + .../source/src_global/math_integral.h | 51 + ABACUS.develop/source/src_global/mathzone.cpp | 202 - ABACUS.develop/source/src_global/mathzone.h | 38 +- ABACUS.develop/source/src_global/matrix.cpp | 47 +- ABACUS.develop/source/src_global/matrix.h | 1 + ABACUS.develop/source/src_global/matrix3.cpp | 10 +- ABACUS.develop/source/src_global/matrix3.h | 19 +- ABACUS.develop/source/src_global/poission.cpp | 8 +- ABACUS.develop/source/src_global/sph_bessel.h | 1 - .../src_global/sph_bessel_recursive-d1.cpp | 11 +- .../src_global/sph_bessel_recursive-d2.cpp | 16 +- .../source/src_global/sph_bessel_recursive.h | 18 +- ABACUS.develop/source/src_global/vector3.h | 25 +- ABACUS.develop/source/src_global/ylm.cpp | 12 +- ABACUS.develop/source/src_io/bessel_basis.cpp | 7 +- .../source/src_io/cal_r_overlap_R.cpp | 2 +- ABACUS.develop/source/src_io/energy_dos.cpp | 20 +- .../source/src_io/mulliken_charge.cpp | 22 +- ABACUS.develop/source/src_io/read_atoms.cpp | 256 +- ...pseudopot.cpp => read_cell_pseudopots.cpp} | 49 +- ABACUS.develop/source/src_io/read_pp.cpp | 308 + .../pseudopot_upf.h => src_io/read_pp.h} | 30 +- .../source/src_io/read_pp_upf100.cpp | 482 + .../source/src_io/read_pp_upf201.cpp | 791 + ABACUS.develop/source/src_io/read_pp_vwr.cpp | 407 + ABACUS.develop/source/src_io/to_wannier90.cpp | 6 +- .../source/src_io/unk_overlap_lcao.cpp | 2 +- ABACUS.develop/source/src_io/write_input.cpp | 5 +- .../source/src_ions/ions_move_basic.cpp | 100 +- ABACUS.develop/source/src_lcao/DM_gamma.cpp | 10 +- .../source/src_lcao/FORCE_STRESS.cpp | 48 +- .../source/src_lcao/FORCE_gamma.cpp | 33 +- ABACUS.develop/source/src_lcao/FORCE_gamma.h | 2 - .../source/src_lcao/FORCE_gamma_edm.cpp | 2 +- .../source/src_lcao/FORCE_gamma_tvnl.cpp | 8 +- ABACUS.develop/source/src_lcao/FORCE_k.cpp | 10 +- .../source/src_lcao/LCAO_descriptor.cpp | 412 + .../source/src_lcao/LCAO_descriptor.h | 59 + .../source/src_lcao/LCAO_gen_fixedH.cpp | 81 +- ABACUS.develop/source/src_lcao/LOOP_elec.cpp | 10 +- ABACUS.develop/source/src_lcao/LOOP_ions.cpp | 63 +- ABACUS.develop/source/src_lcao/ORB_atomic.cpp | 4 - ABACUS.develop/source/src_lcao/ORB_atomic.h | 11 +- .../source/src_lcao/ORB_atomic_lm.cpp | 66 +- .../source/src_lcao/ORB_control.cpp | 77 +- ABACUS.develop/source/src_lcao/ORB_control.h | 29 +- .../source/src_lcao/ORB_gaunt_table.cpp | 132 +- .../source/src_lcao/ORB_gaunt_table.h | 57 +- .../source/src_lcao/ORB_gen_tables.cpp | 2048 +- .../source/src_lcao/ORB_gen_tables.h | 25 +- .../source/src_lcao/ORB_nonlocal.cpp | 50 +- ABACUS.develop/source/src_lcao/ORB_nonlocal.h | 57 +- .../source/src_lcao/ORB_nonlocal_lm.cpp | 28 +- .../source/src_lcao/ORB_nonlocal_lm.h | 8 +- ABACUS.develop/source/src_lcao/ORB_read.cpp | 650 +- ABACUS.develop/source/src_lcao/ORB_read.h | 31 +- .../source/src_lcao/ORB_table_alpha.cpp | 933 +- .../source/src_lcao/ORB_table_alpha.h | 141 +- .../source/src_lcao/ORB_table_beta.cpp | 51 +- .../source/src_lcao/ORB_table_beta.h | 18 +- .../source/src_lcao/ORB_table_phi.cpp | 136 +- .../source/src_lcao/ORB_table_phi.h | 55 +- ABACUS.develop/source/src_lcao/dftu_relax.cpp | 387 +- ABACUS.develop/source/src_lcao/dftu_relax.h | 8 +- .../source/src_lcao/dftu_yukawa.cpp | 80 +- ABACUS.develop/source/src_lcao/dftu_yukawa.h | 3 + .../source/src_lcao/gint_gamma_env.cpp | 1 + .../source/src_lcao/gint_gamma_fvl.cpp | 1 + .../source/src_lcao/gint_gamma_mull.cpp | 1 + .../source/src_lcao/gint_gamma_rho.cpp | 5 + .../source/src_lcao/gint_gamma_vl.cpp | 7 + ABACUS.develop/source/src_lcao/gint_k_fvl.cpp | 2 + ABACUS.develop/source/src_lcao/grid_base.cpp | 8 +- ABACUS.develop/source/src_lcao/grid_base.h | 62 +- .../source/src_lcao/grid_base_beta.h | 9 +- ABACUS.develop/source/src_lcao/grid_bigcell.h | 1 + .../source/src_lcao/grid_meshball.h | 1 + .../source/src_lcao/grid_technique.cpp | 20 +- .../source/src_lcao/grid_technique.h | 4 +- .../source/src_lcao/local_orbital_charge.cpp | 2 +- ABACUS.develop/source/src_lcao/lscc.f | 87 - ABACUS.develop/source/src_lcao/run_md.cpp | 53 +- .../source/src_pdiag/pdiag_double.cpp | 188 +- .../{pseudopot_cell_vl.cpp => VL_in_pw.cpp} | 9 +- .../{pseudopot_cell_vl.h => VL_in_pw.h} | 6 +- .../{pseudopot_cell_vnl.cpp => VNL_in_pw.cpp} | 55 +- .../{pseudopot_cell_vnl.h => VNL_in_pw.h} | 24 +- ABACUS.develop/source/src_pw/atom_pseudo.cpp | 56 +- ABACUS.develop/source/src_pw/atom_pseudo.h | 19 +- ABACUS.develop/source/src_pw/atom_spec.cpp | 1 + ABACUS.develop/source/src_pw/charge.cpp | 436 +- ABACUS.develop/source/src_pw/charge_extra.cpp | 30 + ABACUS.develop/source/src_pw/charge_extra.h | 6 + .../source/src_pw/dftd3_subroutine.f | 2719 - ABACUS.develop/source/src_pw/diago_cg.cpp | 40 +- ABACUS.develop/source/src_pw/diago_cg.h | 4 +- ABACUS.develop/source/src_pw/energy.cpp | 8 +- ABACUS.develop/source/src_pw/energy.h | 4 - ABACUS.develop/source/src_pw/forces.cpp | 16 +- ABACUS.develop/source/src_pw/global.cpp | 8 +- ABACUS.develop/source/src_pw/global.h | 16 +- ABACUS.develop/source/src_pw/hamilt_pw.cpp | 295 +- ABACUS.develop/source/src_pw/hamilt_pw.h | 6 +- ABACUS.develop/source/src_pw/ions.cpp | 51 +- ABACUS.develop/source/src_pw/param | 15 - ABACUS.develop/source/src_pw/potential.cpp | 2 +- ABACUS.develop/source/src_pw/pseudo_atom.cpp | 140 - ABACUS.develop/source/src_pw/pseudo_atom.h | 37 - ABACUS.develop/source/src_pw/pseudo_h.cpp | 164 - ABACUS.develop/source/src_pw/pseudo_h.h | 48 - ABACUS.develop/source/src_pw/pseudo_nc.cpp | 338 +- ABACUS.develop/source/src_pw/pseudo_nc.h | 63 +- ABACUS.develop/source/src_pw/pseudo_us.cpp | 73 - ABACUS.develop/source/src_pw/pseudo_us.h | 35 - ABACUS.develop/source/src_pw/pseudo_vl.cpp | 39 - ABACUS.develop/source/src_pw/pseudo_vl.h | 20 - .../source/src_pw/pseudopot_upf.cpp | 2298 - ABACUS.develop/source/src_pw/pw_basis.cpp | 55 +- ABACUS.develop/source/src_pw/pw_basis.h | 4 - ABACUS.develop/source/src_pw/soc.cpp | 77 +- ABACUS.develop/source/src_pw/soc.h | 26 +- ABACUS.develop/source/src_pw/stress.cpp | 49 +- .../source/src_pw/stress_func_cc.cpp | 3 +- .../source/src_pw/stress_func_loc.cpp | 5 +- ABACUS.develop/source/src_pw/stress_pw.cpp | 13 +- ABACUS.develop/source/src_pw/stress_pw.h | 2 +- ABACUS.develop/source/src_pw/unitcell.cpp | 102 +- ABACUS.develop/source/src_pw/unitcell.h | 9 +- .../source/src_pw/unitcell_pseudo.cpp | 4 +- .../source/src_pw/unitcell_pseudo.h | 10 +- ABACUS.develop/source/src_pw/vdwd2.cpp | 2 +- ABACUS.develop/source/src_pw/vdwd3.cpp | 1511 +- ABACUS.develop/source/src_pw/vdwd3.h | 171 +- .../source/src_pw/vdwd3_parameters.cpp | 65594 ++++++++-------- .../source/src_pw/vdwd3_parameters.h | 51 + .../source/src_pw/wavefunc_in_pw.cpp | 5 +- ABACUS.develop/source/src_pw/wf_atomic.cpp | 7 +- ABACUS.develop/source/src_pw/xc_gga_pw.h | 6 +- ABACUS.develop/source/src_pw/xc_type.cpp | 4 - ABACUS.develop/source/src_pw/xc_type.h | 6 - .../source/src_ri/conv_coulomb_pot.cpp | 5 +- ABACUS.develop/source/src_ri/exx_abfs-io.cpp | 5 +- .../exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp | 2 +- .../source/src_ri/exx_abfs-matrix_orbs11.cpp | 2 +- .../source/src_ri/exx_abfs-matrix_orbs21.cpp | 2 +- .../source/src_ri/exx_abfs-matrix_orbs22.cpp | 2 +- README | 91 +- 182 files changed, 42280 insertions(+), 43093 deletions(-) create mode 100644 ABACUS.develop/source/src_external/GRID_api/Makefile create mode 100644 ABACUS.develop/source/src_external/GRID_api/Makefile.Objects create mode 100644 ABACUS.develop/source/src_external/GRID_api/Makefile.system create mode 100644 ABACUS.develop/source/src_external/GRID_api/Makefile.vars create mode 100644 ABACUS.develop/source/src_external/GRID_api/main.cpp create mode 100644 ABACUS.develop/source/src_external/ORB_api/Makefile create mode 100644 ABACUS.develop/source/src_external/ORB_api/Makefile.Objects create mode 100644 ABACUS.develop/source/src_external/ORB_api/Makefile.system create mode 100644 ABACUS.develop/source/src_external/ORB_api/Makefile.vars create mode 100644 ABACUS.develop/source/src_external/ORB_api/main.cpp create mode 100644 ABACUS.develop/source/src_global/math_integral.cpp create mode 100644 ABACUS.develop/source/src_global/math_integral.h rename ABACUS.develop/source/src_io/{read_pseudopot.cpp => read_cell_pseudopots.cpp} (65%) create mode 100644 ABACUS.develop/source/src_io/read_pp.cpp rename ABACUS.develop/source/{src_pw/pseudopot_upf.h => src_io/read_pp.h} (76%) create mode 100644 ABACUS.develop/source/src_io/read_pp_upf100.cpp create mode 100644 ABACUS.develop/source/src_io/read_pp_upf201.cpp create mode 100644 ABACUS.develop/source/src_io/read_pp_vwr.cpp create mode 100644 ABACUS.develop/source/src_lcao/LCAO_descriptor.cpp create mode 100644 ABACUS.develop/source/src_lcao/LCAO_descriptor.h delete mode 100644 ABACUS.develop/source/src_lcao/lscc.f rename ABACUS.develop/source/src_pw/{pseudopot_cell_vl.cpp => VL_in_pw.cpp} (95%) rename ABACUS.develop/source/src_pw/{pseudopot_cell_vl.h => VL_in_pw.h} (87%) rename ABACUS.develop/source/src_pw/{pseudopot_cell_vnl.cpp => VNL_in_pw.cpp} (91%) rename ABACUS.develop/source/src_pw/{pseudopot_cell_vnl.h => VNL_in_pw.h} (84%) delete mode 100644 ABACUS.develop/source/src_pw/dftd3_subroutine.f delete mode 100644 ABACUS.develop/source/src_pw/param delete mode 100644 ABACUS.develop/source/src_pw/pseudo_atom.cpp delete mode 100644 ABACUS.develop/source/src_pw/pseudo_atom.h delete mode 100644 ABACUS.develop/source/src_pw/pseudo_h.cpp delete mode 100644 ABACUS.develop/source/src_pw/pseudo_h.h delete mode 100644 ABACUS.develop/source/src_pw/pseudo_us.cpp delete mode 100644 ABACUS.develop/source/src_pw/pseudo_us.h delete mode 100644 ABACUS.develop/source/src_pw/pseudo_vl.cpp delete mode 100644 ABACUS.develop/source/src_pw/pseudo_vl.h delete mode 100644 ABACUS.develop/source/src_pw/pseudopot_upf.cpp create mode 100644 ABACUS.develop/source/src_pw/vdwd3_parameters.h diff --git a/ABACUS.develop/examples/H2O-deepks-lcao/INPUT b/ABACUS.develop/examples/H2O-deepks-lcao/INPUT index e9253e2028..94db0eb32e 100644 --- a/ABACUS.develop/examples/H2O-deepks-lcao/INPUT +++ b/ABACUS.develop/examples/H2O-deepks-lcao/INPUT @@ -27,3 +27,4 @@ mixing_beta 0.4 out_band 0 out_descriptor 1 lmax_descriptor 2 +newdm 1 \ No newline at end of file diff --git a/ABACUS.develop/examples/H2O-deepks-lcao/STRU b/ABACUS.develop/examples/H2O-deepks-lcao/STRU index 8dc2ac2824..6148031dd4 100644 --- a/ABACUS.develop/examples/H2O-deepks-lcao/STRU +++ b/ABACUS.develop/examples/H2O-deepks-lcao/STRU @@ -6,6 +6,10 @@ NUMERICAL_ORBITAL H_gga_8au_60Ry_2s1p.orb O_gga_7au_60Ry_2s2p1d.orb +NUMERICAL_DESCRIPTOR +jle.orb + + LATTICE_CONSTANT 10 diff --git a/ABACUS.develop/examples/H2O-deepks-lcao/jle.orb b/ABACUS.develop/examples/H2O-deepks-lcao/jle.orb index d9fd439ce4..5b1d13011c 100644 --- a/ABACUS.develop/examples/H2O-deepks-lcao/jle.orb +++ b/ABACUS.develop/examples/H2O-deepks-lcao/jle.orb @@ -2,16 +2,16 @@ Energy Cutoff(Ry) 50 Radius Cutoff(a.u.) 6 Lmax 2 -Number of Sorbitals--> 13 -Number of Porbitals--> 13 -Number of Dorbitals--> 13 +Number of Sorbitals--> 3 +Number of Porbitals--> 2 +Number of Dorbitals--> 1 --------------------------------------------------------------------------- SUMMARY END Mesh 605 dr 0.01 - L N - 0 0 + Type L N + 0 0 0 1.000000000000e+00 9.999954307450e-01 9.999817230550e-01 9.999588771557e-01 9.999268934227e-01 9.998857723822e-01 9.998355147105e-01 9.997761212345e-01 9.997075929310e-01 9.996299309272e-01 9.995431365007e-01 9.994472110789e-01 @@ -164,8 +164,8 @@ dr 0.01 6.710918747811e-03 5.024918980690e-03 3.344420478453e-03 1.669441453672e-03 7.672312953838e-15 -1.663885908054e-03 -3.322198415458e-03 -4.974919786836e-03 -6.622032406765e-03 - L N - 0 1 + Type L N + 0 0 1 1.000000000000e+00 9.999817230550e-01 9.999268934227e-01 9.998355147105e-01 9.997075929310e-01 9.995431365007e-01 9.993421562398e-01 9.991046653715e-01 9.988306795205e-01 9.985202167122e-01 9.981732973708e-01 9.977899443184e-01 @@ -318,8 +318,8 @@ dr 0.01 -6.709446932398e-03 -5.024299068872e-03 -3.344237101723e-03 -1.669418569349e-03 2.512273976170e-14 1.663863099950e-03 3.322016257243e-03 4.974306043361e-03 6.620580085661e-03 - L N - 0 2 + Type L N + 0 0 2 1.000000000000e+00 9.999588771557e-01 9.998355147105e-01 9.996299309272e-01 9.993421562398e-01 9.989722332485e-01 9.985202167122e-01 9.979861735385e-01 9.973701827725e-01 9.966723355824e-01 9.958927352436e-01 9.950314971204e-01 @@ -472,8 +472,8 @@ dr 0.01 6.706994337188e-03 5.023265984567e-03 3.343931487334e-03 1.669380429316e-03 7.389596982152e-15 -1.663825086774e-03 -3.321712673450e-03 -4.973283238437e-03 -6.618159975091e-03 - L N - 0 3 + Type L N + 0 0 3 1.000000000000e+00 9.999268934227e-01 9.997075929310e-01 9.993421562398e-01 9.988306795205e-01 9.981732973708e-01 9.973701827725e-01 9.964215470375e-01 9.953276397415e-01 9.940887486459e-01 9.927051996072e-01 9.911773564758e-01 @@ -626,8 +626,8 @@ dr 0.01 -6.703561607512e-03 -5.021819880594e-03 -3.343503655279e-03 -1.669327034086e-03 8.583855418087e-15 1.663771869264e-03 3.321287684165e-03 4.971851523590e-03 6.614772712065e-03 - L N - 0 4 + Type L N + 0 0 4 1.000000000000e+00 9.998857723822e-01 9.995431365007e-01 9.989722332485e-01 9.981732973708e-01 9.971466573496e-01 9.958927352436e-01 9.944120464808e-01 9.927051996072e-01 9.907728959881e-01 9.886159294654e-01 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5.873534290424e-04 1.320505160728e-03 +2.344978051437e-03 3.658836841985e-03 5.259599439572e-03 7.144241475153e-03 +9.309201856313e-03 1.175038930510e-02 1.446318986865e-02 1.744247538855e-02 +2.068261291309e-02 2.417747503490e-02 2.792045113452e-02 3.190445950906e-02 3.612196036317e-02 4.056496963804e-02 4.522507365283e-02 5.009344453085e-02 -5.516085638201e-02 6.041770221118e-02 6.585401152093e-02 7.145946857587e-02 +5.516085638202e-02 6.041770221118e-02 6.585401152093e-02 7.145946857587e-02 7.722343129452e-02 8.313495073344e-02 8.918279112741e-02 9.535545044823e-02 1.016411814439e-01 1.080280131193e-01 1.145037726172e-01 1.210561074614e-01 1.276725081175e-01 1.343403308319e-01 1.410468207053e-01 1.477791349581e-01 @@ -5244,15 +5244,15 @@ dr 0.01 -1.931711843802e-02 -1.782907166866e-02 -1.630715605253e-02 -1.475479829273e-02 -1.317547980480e-02 -1.157272899787e-02 -9.950113479126e-03 -8.311232198628e-03 -6.659707551603e-03 -4.999177455396e-03 -3.333287418206e-03 -1.665682616765e-03 -6.108646977042e-15 1.660139564409e-03 3.311139083646e-03 4.949433157140e-03 +6.107527556058e-15 1.660139564409e-03 3.311139083646e-03 4.949433157140e-03 6.571495601099e-03 - L N - 2 8 -0.000000000000e+00 1.816222897676e-04 7.260650407621e-04 1.632056859352e-03 -2.897481963991e-03 4.519384988048e-03 6.493977688712e-03 8.816647546195e-03 -1.148196823317e-02 1.448371193045e-02 1.781486346025e-02 2.146763620464e-02 + Type L N + 0 2 8 +0.000000000000e+00 1.816222897676e-04 7.260650408436e-04 1.632056859352e-03 +2.897481963989e-03 4.519384988051e-03 6.493977688712e-03 8.816647546198e-03 +1.148196823318e-02 1.448371193045e-02 1.781486346025e-02 2.146763620464e-02 2.543348977210e-02 2.970314937161e-02 3.426662684946e-02 3.911324334017e-02 -4.423165347922e-02 4.960987112178e-02 5.523529650800e-02 6.109474481226e-02 +4.423165347923e-02 4.960987112178e-02 5.523529650800e-02 6.109474481226e-02 6.717447601048e-02 7.346022599663e-02 7.993723887676e-02 8.659030036608e-02 9.340377221213e-02 1.003616275650e-01 1.074474872126e-01 1.146446565987e-01 1.219361635373e-01 1.293047965375e-01 1.367331436507e-01 1.442036317510e-01 @@ -5398,13 +5398,13 @@ dr 0.01 1.907824481156e-02 1.764539247469e-02 1.616971288658e-02 1.465532952316e-02 1.310645626504e-02 1.152738578322e-02 9.922477751471e-03 8.296146917260e-03 6.652851063798e-03 4.997078895596e-03 3.333337880273e-03 1.666142079259e-03 -2.389365706608e-15 -1.660597497888e-03 -3.311189210362e-03 -4.947355478647e-03 +2.389818419419e-15 -1.660597497888e-03 -3.311189210362e-03 -4.947355478647e-03 -6.564729929525e-03 - L N - 2 9 -0.000000000000e+00 2.199878633592e-04 8.793292279647e-04 1.976159129335e-03 -3.507374991728e-03 5.468645159336e-03 7.854420806498e-03 1.065795119347e-02 -1.387130222513e-02 1.748537826075e-02 2.148994711368e-02 2.587366817106e-02 + Type L N + 0 2 9 +0.000000000000e+00 2.199878632246e-04 8.793292279983e-04 1.976159129335e-03 +3.507374991733e-03 5.468645159338e-03 7.854420806502e-03 1.065795119347e-02 +1.387130222514e-02 1.748537826075e-02 2.148994711368e-02 2.587366817106e-02 3.062412355489e-02 3.572785223720e-02 4.117038701400e-02 4.693629423461e-02 5.300921617524e-02 5.937191593841e-02 6.600632475287e-02 7.289359154170e-02 8.001413462032e-02 8.734769538014e-02 9.487339380785e-02 1.025697856858e-01 @@ -5554,11 +5554,11 @@ dr 0.01 -6.644389084369e-03 -4.994093117121e-03 -3.332949043045e-03 -1.666427839951e-03 6.012352329821e-15 1.660882307642e-03 3.310802956777e-03 4.944399409738e-03 6.556380031865e-03 - L N - 2 10 -0.000000000000e+00 2.620035804377e-04 1.047131718272e-03 2.352739493154e-03 -4.174428330097e-03 6.506060404102e-03 9.339778739069e-03 1.266603293461e-02 -1.647361043433e-02 2.074967323186e-02 2.547979989189e-02 3.064803274651e-02 + Type L N + 0 2 10 +0.000000000000e+00 2.620035804377e-04 1.047131718342e-03 2.352739493154e-03 +4.174428330095e-03 6.506060404103e-03 9.339778739072e-03 1.266603293461e-02 +1.647361043433e-02 2.074967323186e-02 2.547979989189e-02 3.064803274650e-02 3.623693010936e-02 4.222762333385e-02 4.859987852524e-02 5.533216270128e-02 6.240171418104e-02 6.978461696787e-02 7.745587887891e-02 8.538951316150e-02 9.355862332505e-02 1.019354909068e-01 1.104916658795e-01 1.191980594019e-01 @@ -5579,9 +5579,9 @@ dr 0.01 1.319272619409e-01 1.208114746169e-01 1.096069358277e-01 9.834344788108e-02 8.705088684057e-02 7.575910781808e-02 6.449785066425e-02 5.329664636778e-02 4.218472447166e-02 3.119092180969e-02 2.034359286162e-02 9.670522018677e-03 --8.011619562114e-04 -1.104506899723e-02 -2.103562806663e-02 -3.074816449107e-02 +-8.011619562113e-04 -1.104506899723e-02 -2.103562806663e-02 -3.074816449107e-02 -4.015897405730e-02 -4.924539363317e-02 -5.798586809226e-02 -6.636001333369e-02 --7.434867520261e-02 -8.193398413123e-02 -8.909940533569e-02 -9.582978441903e-02 +-7.434867520261e-02 -8.193398413124e-02 -8.909940533569e-02 -9.582978441903e-02 -1.021113882473e-01 -1.079319409817e-01 -1.132806551669e-01 -1.181482577925e-01 -1.225270112614e-01 -1.264107292183e-01 -1.297947872062e-01 -1.326761281384e-01 -1.350532625913e-01 -1.369262639391e-01 -1.382967583708e-01 -1.391679098457e-01 @@ -5608,7 +5608,7 @@ dr 0.01 2.734567451569e-03 -2.304276688186e-03 -7.283566559373e-03 -1.218544082641e-02 -1.699248319366e-02 -2.168778166772e-02 -2.625498556300e-02 -3.067836006198e-02 -3.494283815152e-02 -3.903406976697e-02 -4.293846798677e-02 -4.664325213182e-02 --5.013648763584e-02 -5.340712256517e-02 -5.644502067940e-02 -5.924099093709e-02 +-5.013648763584e-02 -5.340712256517e-02 -5.644502067939e-02 -5.924099093709e-02 -6.178681336438e-02 -6.407526121752e-02 -6.610011938443e-02 -6.785619898412e-02 -6.933934813651e-02 -7.054645888953e-02 -7.147547030398e-02 -7.212536771062e-02 -7.249617816758e-02 -7.258896215997e-02 -7.240580159638e-02 -7.194978417065e-02 @@ -5706,12 +5706,12 @@ dr 0.01 1.852467135921e-02 1.721777600821e-02 1.584805897315e-02 1.442107430156e-02 1.294258047276e-02 1.141851732369e-02 9.854982346319e-03 8.258206450586e-03 6.634529288631e-03 4.990374237425e-03 3.332223137968e-03 1.666590889822e-03 -1.678130316268e-15 -1.661044814901e-03 -3.310081874987e-03 -4.940717534258e-03 +1.678812230281e-15 -1.661044814901e-03 -3.310081874987e-03 -4.940717534258e-03 -6.546650832582e-03 - L N - 2 11 -0.000000000000e+00 3.076684752969e-04 1.229456822894e-03 2.761718489534e-03 -4.898391469913e-03 7.631021618919e-03 1.094879515999e-02 1.483858026336e-02 + Type L N + 0 2 11 +0.000000000000e+00 3.076684752969e-04 1.229456822918e-03 2.761718489533e-03 +4.898391469915e-03 7.631021618927e-03 1.094879516000e-02 1.483858026336e-02 1.928497753096e-02 2.427037919052e-02 2.977503676719e-02 3.577713696791e-02 4.225288548166e-02 4.917659836780e-02 5.652080067530e-02 6.425633190728e-02 7.235245791876e-02 8.077698881069e-02 8.949640235977e-02 9.847597250258e-02 @@ -5860,13 +5860,13 @@ dr 0.01 -1.821230683654e-02 -1.697562846985e-02 -1.566522921396e-02 -1.428736467144e-02 -1.284857833972e-02 -1.135567073013e-02 -9.815667414928e-03 -8.235786151830e-03 -6.623403238827e-03 -4.986019255467e-03 -3.331224348814e-03 -1.666663223992e-03 --5.234270300177e-15 1.661116908350e-03 3.309089722328e-03 4.936405886016e-03 +-5.234804717149e-15 1.661116908350e-03 3.309089722328e-03 4.936405886016e-03 6.535672151334e-03 - L N - 2 12 -0.000000000000e+00 3.569814882747e-04 1.426287458304e-03 3.203009736563e-03 -5.678992372018e-03 8.842868026574e-03 1.268010869057e-02 1.717309049234e-02 -2.230117230782e-02 2.804078781293e-02 3.436555056104e-02 4.124637160835e-02 + Type L N + 0 2 12 +0.000000000000e+00 3.569814883576e-04 1.426287458324e-03 3.203009736561e-03 +5.678992372019e-03 8.842868026578e-03 1.268010869057e-02 1.717309049234e-02 +2.230117230782e-02 2.804078781293e-02 3.436555056104e-02 4.124637160836e-02 4.865158915351e-02 5.654710960314e-02 6.489655942367e-02 7.366144709087e-02 8.280133440316e-02 9.227401638268e-02 1.020357089495e-01 1.120412435198e-01 1.222442676477e-01 1.325974508038e-01 1.430526943619e-01 1.535613448439e-01 @@ -5960,7 +5960,7 @@ dr 0.01 -2.966594862004e-02 -2.792548605296e-02 -2.604640696311e-02 -2.403937251536e-02 -2.191566227883e-02 -1.968711175892e-02 -1.736604733100e-02 -1.496521892885e-02 -1.249773085105e-02 -9.976971056863e-03 -7.416539328725e-03 -4.830174683048e-03 --2.231682412867e-03 3.651388539955e-04 2.946569699445e-03 5.499041684479e-03 +-2.231682412867e-03 3.651388539954e-04 2.946569699445e-03 5.499041684479e-03 8.009207971345e-03 1.046401243426e-02 1.285075690406e-02 1.515716620353e-02 1.737145064347e-02 1.948236566420e-02 2.147926832383e-02 2.335217035218e-02 2.509178750901e-02 2.668958500519e-02 2.813781876764e-02 2.942957235138e-02 diff --git a/ABACUS.develop/source/Makefile b/ABACUS.develop/source/Makefile index f6f828d6f8..bacede23bc 100644 --- a/ABACUS.develop/source/Makefile +++ b/ABACUS.develop/source/Makefile @@ -22,10 +22,10 @@ HONG_SER = -D__FP ${HONG_FFTW} HONG_SER_SELINV = -D__FP ${HONG_FFTW} -D__SELINV HONG_GDB = -g -D__FP ${HONG_FFTW} #(2)mpi -HONG_MPI = -D__FP ${HONG_FFTW} -D__MPI +HONG_MPI = -D__FP ${HONG_FFTW} -D__MPI -D__OPENMP # mohan comment out 2021-02-06, add -DUSE_LIBXC=0 if you want to use LIBXC #HONG_MPI_SELINV = -D__FP ${HONG_FFTW} -D__MPI -D__SELINV -DMETIS -DMKL_ILP64 -DEXX_DM=3 -DEXX_H_COMM=2 -DUSE_LIBXC=0 -DTEST_EXX_LCAO=0 -DTEST_EXX_RADIAL=1 -DUSE_CEREAL_SERIALIZATION -HONG_MPI_SELINV = -D__FP ${HONG_FFTW} -D__MPI -D__SELINV -DMETIS -DMKL_ILP64 -DEXX_DM=3 -DEXX_H_COMM=2 -DTEST_EXX_LCAO=0 -DTEST_EXX_RADIAL=1 -DUSE_CEREAL_SERIALIZATION +HONG_MPI_SELINV = -D__FP ${HONG_FFTW} -D__MPI -D__OPENMP -D__SELINV -DMETIS -DMKL_ILP64 -DEXX_DM=3 -DEXX_H_COMM=2 -DTEST_EXX_LCAO=0 -DTEST_EXX_RADIAL=1 -DUSE_CEREAL_SERIALIZATION #(3)memory HONG_MEM = ${HONG_FFTW} -D__FP -D_MCD_CHECK -DWIN32 -DMCD_VERBOSE diff --git a/ABACUS.develop/source/Makefile.Objects b/ABACUS.develop/source/Makefile.Objects index bed1c5618c..e30467c719 100644 --- a/ABACUS.develop/source/Makefile.Objects +++ b/ABACUS.develop/source/Makefile.Objects @@ -26,17 +26,15 @@ xc_2.o\ xc_3.o \ vdwd2.o\ vdwd2_parameters.o\ -dftd3_subroutine.o\ vdwd3.o\ vdwd3_parameters.o\ -pseudopot_upf.o\ -pseudo_h.o \ -pseudo_atom.o \ -pseudo_vl.o \ +read_pp.o \ +read_pp_upf100.o \ +read_pp_upf201.o \ +read_pp_vwr.o \ pseudo_nc.o \ -pseudo_us.o \ -pseudopot_cell_vl.o \ -pseudopot_cell_vnl.o \ +VL_in_pw.o\ +VNL_in_pw.o\ atom_pseudo.o\ unitcell_pseudo.o\ threshold_elec.o\ @@ -81,6 +79,7 @@ memory.o\ print_info.o\ mathzone.o\ mathzone_add1.o\ +math_integral.o\ integral.o \ poission.o \ polint.o \ @@ -153,6 +152,7 @@ LCAO_matrix.o\ LCAO_nnr.o \ LCAO_diago.o\ LCAO_evolve.o\ +LCAO_descriptor.o\ ylm.o\ FORCE_STRESS.o\ FORCE_gamma.o\ @@ -232,7 +232,7 @@ H_XC_pw.o \ H_TDDFT_pw.o\ read_rho.o\ read_atoms.o\ -read_pseudopot.o\ +read_cell_pseudopots.o\ read_dm.o\ write_pot.o\ write_rho.o\ @@ -262,7 +262,6 @@ variable_cell.o\ dftu.o\ dftu_yukawa.o\ dftu_relax.o\ -lscc.o\ OBJS_COMMON=atom_spec.o \ unitcell.o \ diff --git a/ABACUS.develop/source/README b/ABACUS.develop/source/README index 191291c344..28eae5dd79 100644 --- a/ABACUS.develop/source/README +++ b/ABACUS.develop/source/README @@ -1,29 +1,5 @@ + Currently we are working on optimizing the code structure of ABACUS, implementing new functions, and adding more autotests. --- mohan 2021-02-11 - -URGENT: - -Ask Xiaohui Liu: all functions named with 'after_vc' should be reconstructed. -The 'FINAL_SCF' global varialble should be removed. -(condition: need to reconstruct these codes within a given time) - -Ask Xiaohui Liu and Daye Zheng: We need test examples. - -Ask Fuxiang He: we need to remove all TDDFT-related global variables -in global_variable.h, we need TDDFT examples. -(condition: need to reconstruct these codes within a given time) - -Ask Daye Zheng: MD, force, stress modules need reconstruction - -NEED TO DO: - -Ask Xiaohui: we need to remove DQ and NQX in global_variable.h, -but the NQX is computed in ./src_pw/pseudopot_cell_vnl.cpp - -Ask Peize: exx_lip.h and related Exx codes - -QUESTION: - -* in pw_basis.cpp, why ggwfc2=ggwfc if gamma_only is used? +-- ABACUS TEAM 2021-02-11 diff --git a/ABACUS.develop/source/input.cpp b/ABACUS.develop/source/input.cpp index 91afa98ace..25fa136250 100644 --- a/ABACUS.develop/source/input.cpp +++ b/ABACUS.develop/source/input.cpp @@ -115,6 +115,7 @@ void Input::Default(void) atom_file = "";//xiaohui modify 2015-02-01 kpoint_file = "";//xiaohui modify 2015-02-01 pseudo_dir = ""; + read_file_dir = "auto"; pseudo_type = "auto"; // mohan add 2013-05-20 (xiaohui add 2013-06-23) wannier_card = ""; latname = "test"; @@ -359,7 +360,7 @@ void Input::Default(void) kernel_type="rpa"; eels_method=0; absorption_method=0; - system="bulk"; + system_type="bulk"; eta=0.05; domega=0.01; nomega=300; @@ -456,7 +457,7 @@ void Input::Default(void) cell_factor = 1.2; //LiuXh add 20180619 - newDM=1; // Shen Yu add 2019/5/9 + new_dm=1; // Shen Yu add 2019/5/9 mulliken=0;// qi feng add 2019/9/10 //---------------------------------------------------------- //Peize Lin add 2020-04-04 @@ -949,6 +950,10 @@ bool Input::Read(const string &fn) { read_value(ifs, restart_mode); } + else if (strcmp("read_file_dir", word) == 0) + { + read_value(ifs, read_file_dir); + } else if (strcmp("start_wfc", word) == 0) { read_value(ifs, start_wfc); @@ -1404,7 +1409,7 @@ bool Input::Read(const string &fn) } else if (strcmp("system", word) == 0) { - read_value(ifs, system); + read_value(ifs, system_type); } else if (strcmp("eta", word) == 0) { @@ -1657,7 +1662,7 @@ bool Input::Read(const string &fn) } else if (strcmp("newdm", word) == 0) { - read_value(ifs, newDM); + read_value(ifs, new_dm); } //---------------------------------------------------------------------------------- // Xin Qu added on 2020-10-29 for DFT+U @@ -2040,6 +2045,7 @@ void Input::Bcast() Parallel_Common::bcast_double( mixing_gg0 ); //mohan add 2014-09-27 Parallel_Common::bcast_string( restart_mode ); + Parallel_Common::bcast_string( read_file_dir); Parallel_Common::bcast_string( start_wfc ); Parallel_Common::bcast_int( mem_saver ); Parallel_Common::bcast_int( printe ); @@ -2161,7 +2167,7 @@ void Input::Bcast() Parallel_Common::bcast_string( kernel_type ); Parallel_Common::bcast_int( eels_method ); Parallel_Common::bcast_int( absorption_method ); - Parallel_Common::bcast_string( system ); + Parallel_Common::bcast_string( system_type ); Parallel_Common::bcast_double( eta ); Parallel_Common::bcast_double( domega ); Parallel_Common::bcast_int( nomega ); @@ -2259,7 +2265,7 @@ void Input::Bcast() //Parallel_Common::bcast_int( epsilon0_choice ); Parallel_Common::bcast_double( cell_factor); //LiuXh add 20180619 - Parallel_Common::bcast_int( newDM ); // Shen Yu add 2019/5/9 + Parallel_Common::bcast_int( new_dm ); // Shen Yu add 2019/5/9 Parallel_Common::bcast_bool( restart_save ); // Peize Lin add 2020.04.04 Parallel_Common::bcast_bool( restart_load ); // Peize Lin add 2020.04.04 @@ -2815,7 +2821,7 @@ void Input::Check(void) // pengfei 2016-12-14 if(spectral_type!="None") { - if( system!="bulk" && system!="surface") + if( system_type!="bulk" && system_type!="surface") { WARNING_QUIT("Input","system must be bulk or surface"); } @@ -2937,6 +2943,20 @@ void Input::Check(void) } } } + + const string ss = "test -d " + read_file_dir; + if(read_file_dir=="auto") + { + global_readin_dir = global_out_dir; + } + else if( system( ss.c_str() )) + { + WARNING_QUIT("Input","please set right files directory for reading in."); + } + else + { + global_readin_dir = read_file_dir + '/'; + } return; } diff --git a/ABACUS.develop/source/input.h b/ABACUS.develop/source/input.h index d0733bdba5..3385c146ac 100644 --- a/ABACUS.develop/source/input.h +++ b/ABACUS.develop/source/input.h @@ -29,6 +29,7 @@ class Input string suffix; // suffix of out put dir string atom_file; // file contains atomic positions -- xiaohui modify 2015-02-01 string pseudo_dir; // directory of pseudopotential + string read_file_dir; // directory of files for reading string pseudo_type; // the type of pseudopotential, mohan add 2013-05-20, ABACUS supports // UPF format (default) and vwr format. (xiaohui add 2013-06-23) string kpoint_file; // file contains k-points -- xiaohui modify 2015-02-01 @@ -296,7 +297,7 @@ class Input int absorption_method; // 0: vasp's method 1: pwscf's method //int epsilon_choice; // 0: hilbert_transform method; 1: standard method string kernel_type; // the kernel type: rpa, tdlda ... - string system; // bulk or surface + string system_type; // bulk or surface double eta; // unit(Ry) double domega; // unit(Ry) int nomega; @@ -398,7 +399,7 @@ class Input // 2: use new DM algorithm and only show key debug information // 3: use new DM algorithm and show all detail debug information //========================================================== - int newDM; + int new_dm; //========================================================== // DFT+U Xin Qu added on 2020-10-29 diff --git a/ABACUS.develop/source/input_conv.cpp b/ABACUS.develop/source/input_conv.cpp index 0cc6c51edb..e2a6666181 100644 --- a/ABACUS.develop/source/input_conv.cpp +++ b/ABACUS.develop/source/input_conv.cpp @@ -10,7 +10,7 @@ #include "src_pw/efield.h" #include "src_lcao/global_fp.h" #include "src_pw/vdwd2_parameters.h" -#include "src_pw/vdwd3.h" +#include "src_pw/vdwd3_parameters.h" #include "src_io/chi0_hilbert.h" #include "src_io/chi0_standard.h" #include "src_io/epsilon0_pwscf.h" @@ -213,45 +213,36 @@ void Input_Conv::Convert(void) } if(INPUT.vdw_method=="d3_0" || INPUT.vdw_method=="d3_bj") { - vdwd3.vdwD3 = true; - vdwd3.s6 = std::stod(INPUT.vdw_s6); - vdwd3.s18 = std::stod(INPUT.vdw_s8); - vdwd3.rs6 = std::stod(INPUT.vdw_a1); - vdwd3.rs18 = std::stod(INPUT.vdw_a2); - vdwd3.abc = INPUT.vdw_abc; - if(INPUT.vdw_method=="d3_0") - { - vdwd3.version = 1; - } - if(INPUT.vdw_method=="d3_bj") - { - vdwd3.version = 2; - } - vdwd3.model = INPUT.vdw_model; + vdwd3_para.flag_vdwd3 = true; + vdwd3_para.s6 = std::stod(INPUT.vdw_s6); + vdwd3_para.s18 = std::stod(INPUT.vdw_s8); + vdwd3_para.rs6 = std::stod(INPUT.vdw_a1); + vdwd3_para.rs18 = std::stod(INPUT.vdw_a2); + vdwd3_para.abc = INPUT.vdw_abc; + vdwd3_para.version = INPUT.vdw_method; + vdwd3_para.model = INPUT.vdw_model; if(INPUT.vdw_model=="radius") - { + { if(INPUT.vdw_radius_unit=="Bohr") { - vdwd3.rthr2 = pow(std::stod(INPUT.vdw_radius),2); + vdwd3_para.rthr2 = pow(std::stod(INPUT.vdw_radius),2); } else { - vdwd3.rthr2 = pow((std::stod(INPUT.vdw_radius) * BOHR_TO_A),2); + vdwd3_para.rthr2 = pow((std::stod(INPUT.vdw_radius) * BOHR_TO_A),2); } - if(INPUT.vdw_cn_thr_unit=="Bohr") + if(INPUT.vdw_cn_thr_unit=="Bohr") { - vdwd3.cn_thr2 = pow(INPUT.vdw_cn_thr,2); + vdwd3_para.cn_thr2 = pow(INPUT.vdw_cn_thr,2); } else { - vdwd3.cn_thr2 = pow((INPUT.vdw_cn_thr * BOHR_TO_A),2); + vdwd3_para.cn_thr2 = pow((INPUT.vdw_cn_thr * BOHR_TO_A),2); } } else if(INPUT.vdw_model=="period") { - vdwd3.rep_vdw[0] = INPUT.vdw_period.x; - vdwd3.rep_vdw[1] = INPUT.vdw_period.y; - vdwd3.rep_vdw[2] = INPUT.vdw_period.z; + vdwd3_para.period = INPUT.vdw_period.x; } } @@ -274,7 +265,7 @@ void Input_Conv::Convert(void) } //chi0_hilbert.epsilon = INPUT.epsilon; chi0_hilbert.kernel_type = INPUT.kernel_type; - chi0_hilbert.system = INPUT.system; + chi0_hilbert.system = INPUT.system_type; chi0_hilbert.eta = INPUT.eta; chi0_hilbert.domega = INPUT.domega; chi0_hilbert.nomega = INPUT.nomega; @@ -314,7 +305,7 @@ void Input_Conv::Convert(void) { //chi0_standard.epsilon = INPUT.epsilon; chi0_standard.epsilon = true; - chi0_standard.system = INPUT.system; + chi0_standard.system = INPUT.system_type; chi0_standard.eta = INPUT.eta; chi0_standard.domega = INPUT.domega; chi0_standard.nomega = INPUT.nomega; @@ -397,6 +388,8 @@ void Input_Conv::Convert(void) #endif } else{ + delete[] soc.m_loc; + soc.m_loc = new Vector3 [INPUT.ntype]; LSPINORB = false; NONCOLIN = false; DOMAG = false; @@ -578,7 +571,7 @@ void Input_Conv::Convert(void) ppcell.cell_factor = INPUT.cell_factor; //LiuXh add 20180619 - NEW_DM=INPUT.newDM; // Shen Yu add 2019/5/9 +// NEW_DM=INPUT.new_dm; // Shen Yu add 2019/5/9 //---------------------------------------------------------- // main parameters / electrons / spin ( 2/16 ) @@ -625,10 +618,11 @@ void Input_Conv::Convert(void) //---------------------------------------------------------- // About LCAO //---------------------------------------------------------- - ORB.ecutwfc = INPUT.lcao_ecut; - ORB.dk = INPUT.lcao_dk; - ORB.dR = INPUT.lcao_dr; - ORB.Rmax = INPUT.lcao_rmax; +// mohan add 2021-04-16 +// ORB.ecutwfc = INPUT.lcao_ecut; +// ORB.dk = INPUT.lcao_dk; +// ORB.dR = INPUT.lcao_dr; +// ORB.Rmax = INPUT.lcao_rmax; // mohan add 2021-02-16 berryphase::berry_phase_flag = INPUT.berry_phase; diff --git a/ABACUS.develop/source/run_lcao.cpp b/ABACUS.develop/source/run_lcao.cpp index 8ac68eea46..1cdc745812 100644 --- a/ABACUS.develop/source/run_lcao.cpp +++ b/ABACUS.develop/source/run_lcao.cpp @@ -45,7 +45,21 @@ void Run_lcao::lcao_line(void) // * reading the localized orbitals/projectors // * construct the interpolation tables. - hm.orb_con.set_orb_tables(); + + hm.orb_con.set_orb_tables( + UOT, + ORB, + ucell.ntype, + ucell.lmax, + INPUT.lcao_ecut, + INPUT.lcao_dk, + INPUT.lcao_dr, + INPUT.lcao_rmax, + ucell.lat0, + INPUT.out_descriptor, + INPUT.out_r_matrix, + Exx_Abfs::Lmax, + MY_RANK); // * allocate H and S matrices according to computational resources // * set the 'trace' between local H/S and global H/S diff --git a/ABACUS.develop/source/src_external/GRID_api/Makefile b/ABACUS.develop/source/src_external/GRID_api/Makefile new file mode 100644 index 0000000000..91366ca57b --- /dev/null +++ b/ABACUS.develop/source/src_external/GRID_api/Makefile @@ -0,0 +1,63 @@ +# This is the Makefile of ABACUS-ORB API + +include Makefile.system +include Makefile.Objects + +VPATH=../../src_global\ +:../../src_lcao\ +:./\ + +#========================== +# Define HONG +#========================== +HONG= -DMETIS -DMKL_ILP64 + +#========================== +# OPTIMIZE OPTIONS +#========================== +OPTS_GDB = -g -W + +#========================== +# OBJECTS NEEDED +#========================== +#FP_OBJS_0=$(OBJS_ORBITAL)\ +#$(OBJS_GLOBAL)\ +#main.o\ + +FP_OBJS_0=main.o\ +$(OBJS_TRY)\ +$(OBJS_ORBITAL)\ + +FP_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${FP_OBJS_0}) +PDIAG_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${OBJS_PDIAG}) +PDIAG_MR=$(patsubst %.o, ${OBJ_DIR}/%.o, ${PDIAG_MR_0}) + +#========================== +# MAKING OPTIONS +#========================== +fp_mpi : + @ make init + @ make -j $(NP) serial2 + +init : + @ if [ ! -d $(OBJ_DIR) ]; then mkdir $(OBJ_DIR); fi + @ if [ ! -d $(OBJ_DIR)/README ]; then echo "This directory contains all of the .o files" > $(OBJ_DIR)/README; fi + @ if [ ! -d ../bin ]; then mkdir ../bin; fi + +serial : ${FP_OBJS} ${HEADERS} + ${CPLUSPLUS} ${OPTS} $(FP_OBJS) ${LIBS} -o ${VERSION}.x + +serial2 : ${FP_OBJS} + ${CPLUSPLUS} ${OPTS} $(FP_OBJS) ${LIBS} -o ${VERSION}.x + +#========================== +# rules +#========================== +${OBJ_DIR}/%.o:%.cpp + ${CPLUSPLUS_MPI} ${OPTS} ${OPTS_MPI} -c ${HONG} $< -o $@ +${OBJ_DIR}/%.o:%.f + ${FORTRAN} -c ${HONG} $< -o $@ + +.PHONY:clean +clean: + @ if [ -d $(OBJ_DIR) ]; then rm -rf $(OBJ_DIR); fi diff --git a/ABACUS.develop/source/src_external/GRID_api/Makefile.Objects b/ABACUS.develop/source/src_external/GRID_api/Makefile.Objects new file mode 100644 index 0000000000..57b3e6e618 --- /dev/null +++ b/ABACUS.develop/source/src_external/GRID_api/Makefile.Objects @@ -0,0 +1,26 @@ +# +# This is a test makefile for Electronic-structure +# +# This particular makefile defines all the executables and objects +# files needed, who they depend on, and the compilation defaults.# +# The file makefile.local is included below. +# That file defines the actual commands to use to run the C++ +# compiler, library options and directories, etc., all of which are +# machine specific and depend on the local installation. Hence the name. +# + +VERSION= ABACUS-GRID +HEADERS= *.h + +OBJS_TRY=math_integral.o\ +complexarray.o\ +complexmatrix.o\ +matrix.o\ + +OBJS_GRID=grid_base.o\ +grid_base_beta.o\ +grid_bigcell.o\ +grid_meshball.o\ +grid_meshk.o\ +grid_technique.o\ + diff --git a/ABACUS.develop/source/src_external/GRID_api/Makefile.system b/ABACUS.develop/source/src_external/GRID_api/Makefile.system new file mode 100644 index 0000000000..c9fa3891cf --- /dev/null +++ b/ABACUS.develop/source/src_external/GRID_api/Makefile.system @@ -0,0 +1,14 @@ +include Makefile.vars + +#========================== +# LIBS and INCLUDES +#========================== +LIBS = -lifcore -lm -lpthread + +INCLUDES = -I. -Icommands + +#========================== +# OPTIMIZE OPTIONS +#========================== +OPTS = ${INCLUDES} -Ofast -std=c++11 -simd -march=native -m64 -Werror -Wall -pedantic -g +#OPTS_MPI = -cxx=${CPLUSPLUS} diff --git a/ABACUS.develop/source/src_external/GRID_api/Makefile.vars b/ABACUS.develop/source/src_external/GRID_api/Makefile.vars new file mode 100644 index 0000000000..f0e5a56adc --- /dev/null +++ b/ABACUS.develop/source/src_external/GRID_api/Makefile.vars @@ -0,0 +1,29 @@ +CPLUSPLUS = icpc +#CPLUSPLUS = /public/intel2017/bin/icpc + +#CPLUSPLUS_MPI = mpiicpc +CPLUSPLUS_MPI = icpc + +LAPACK_DIR = $(MKLROOT) +#LAPACK_DIR = /public/intel2017/compilers_and_libraries_2017.1.132/linux/mkl +#LAPACK_DIR = $(MKLROOT) +#LAPACK_DIR = /public/intel2017/mkl + +FFTW_DIR = /home/mohan/1_Software/impi_fftw-3.3.8 +#FFTW_DIR = /home/qianrui/intelcompile/impi_fftw +#FFTW_DIR = /public/udata/xiaohui/software/fftw2 +#FFTW_DIR =/opt/fftw/3.3.6-p12/intel/2017.update4 +#FFTW_DIR = /public/fftw-3.3.8 + +BOOST_DIR = /home/mohan/1_Software/impi_boost-1.70.0 +#BOOST_DIR = /home/qianrui/intelcompile/impi_boost +#BOOST_DIR = /public/udata/xiaohui/software/boost_1_39_0 +#BOOST_DIR = /opt/boost/1.64.0 + +ELPA_DIR = /home/mohan/1_Software/impi_elpa-16.05.005 +#ELPA_DIR = /home/qianrui/intelcompile/impi_elpa +#ELPA_DIR = /public/udata/xiaohui/ELPA-2016.05.004 +#ELPA_DIR = /opt/elpa/intel_2017_update4 + +OBJ_DIR = obj +NP = 14 diff --git a/ABACUS.develop/source/src_external/GRID_api/main.cpp b/ABACUS.develop/source/src_external/GRID_api/main.cpp new file mode 100644 index 0000000000..4258a489ff --- /dev/null +++ b/ABACUS.develop/source/src_external/GRID_api/main.cpp @@ -0,0 +1,45 @@ +//#include "timer.h" +#include + +void calculate(); + +int main(int argc, char **argv) +{ + + calculate(); + + return 0; +} + + +void calculate() +{ +/* + time_t time_start = std::time(NULL); + +// timer::start(); + + //---------------------------------------------------------- + // main program for doing electronic structure calculations + //---------------------------------------------------------- +// Driver DD; +// DD.init(); + + time_t time_finish= std::time(NULL); + + // print out information before ABACUS ends + cout << "\n START Time : " << ctime(&time_start); + cout << " FINISH Time : " << ctime(&time_finish); + cout << " TOTAL Time : " << difftime(time_finish, time_start) << endl; + + double total_time = difftime(time_finish, time_start); + int hour = total_time / 3600; + int mins = ( total_time - 3600 * hour ) / 60; + int secs = total_time - 3600 * hour - 60 * mins ; + cout << " Total Time : " << hour << " h " + << mins << " mins " + << secs << " secs "<< endl; +*/ + + return; +} diff --git a/ABACUS.develop/source/src_external/ORB_api/Makefile b/ABACUS.develop/source/src_external/ORB_api/Makefile new file mode 100644 index 0000000000..637c9b3617 --- /dev/null +++ b/ABACUS.develop/source/src_external/ORB_api/Makefile @@ -0,0 +1,63 @@ +# This is the Makefile of ABACUS-ORB API + +include Makefile.system +include Makefile.Objects + +VPATH=../../src_global\ +:../../src_lcao\ +:./\ + +#========================== +# Define HONG +#========================== +HONG= -DMETIS -DMKL_ILP64 -D__NORMAL + +#========================== +# OPTIMIZE OPTIONS +#========================== +OPTS_GDB = -g -W + +#========================== +# OBJECTS NEEDED +#========================== +#FP_OBJS_0=$(OBJS_ORBITAL)\ +#$(OBJS_GLOBAL)\ +#main.o\ + +FP_OBJS_0=main.o\ +$(OBJS_TRY)\ +$(OBJS_ORBITAL)\ + +FP_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${FP_OBJS_0}) +PDIAG_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${OBJS_PDIAG}) +PDIAG_MR=$(patsubst %.o, ${OBJ_DIR}/%.o, ${PDIAG_MR_0}) + +#========================== +# MAKING OPTIONS +#========================== +fp_mpi : + @ make init + @ make -j $(NP) serial2 + +init : + @ if [ ! -d $(OBJ_DIR) ]; then mkdir $(OBJ_DIR); fi + @ if [ ! -d $(OBJ_DIR)/README ]; then echo "This directory contains all of the .o files" > $(OBJ_DIR)/README; fi + @ if [ ! -d ../bin ]; then mkdir ../bin; fi + +serial : ${FP_OBJS} ${HEADERS} + ${CPLUSPLUS} ${OPTS} $(FP_OBJS) ${LIBS} -o ${VERSION}.x + +serial2 : ${FP_OBJS} + ${CPLUSPLUS} ${OPTS} $(FP_OBJS) ${LIBS} -o ${VERSION}.x + +#========================== +# rules +#========================== +${OBJ_DIR}/%.o:%.cpp + ${CPLUSPLUS_MPI} ${OPTS} ${OPTS_MPI} -c ${HONG} $< -o $@ +${OBJ_DIR}/%.o:%.f + ${FORTRAN} -c ${HONG} $< -o $@ + +.PHONY:clean +clean: + @ if [ -d $(OBJ_DIR) ]; then rm -rf $(OBJ_DIR); fi diff --git a/ABACUS.develop/source/src_external/ORB_api/Makefile.Objects b/ABACUS.develop/source/src_external/ORB_api/Makefile.Objects new file mode 100644 index 0000000000..cd8c50d06d --- /dev/null +++ b/ABACUS.develop/source/src_external/ORB_api/Makefile.Objects @@ -0,0 +1,35 @@ +# +# This is a test makefile for Electronic-structure +# +# This particular makefile defines all the executables and objects +# files needed, who they depend on, and the compilation defaults.# +# The file makefile.local is included below. +# That file defines the actual commands to use to run the C++ +# compiler, library options and directories, etc., all of which are +# machine specific and depend on the local installation. Hence the name. +# + +VERSION= ABACUS-ORB +HEADERS= *.h + +OBJS_TRY=math_integral.o\ +complexarray.o\ +complexmatrix.o\ +matrix.o\ + +OBJS_ORBITAL=ORB_control.o\ +ORB_read.o\ +ORB_atomic.o\ +ORB_atomic_lm.o\ +ORB_nonlocal.o\ +ORB_nonlocal_lm.o\ +ORB_gaunt_table.o\ +ORB_table_beta.o\ +ORB_table_phi.o\ +ORB_table_alpha.o\ +ORB_gen_tables.o\ + +OBJS_GLOBAL=sph_bessel.o\ +sph_bessel_recursive-d1.o\ +sph_bessel_recursive-d2.o\ +timer.o\ diff --git a/ABACUS.develop/source/src_external/ORB_api/Makefile.system b/ABACUS.develop/source/src_external/ORB_api/Makefile.system new file mode 100644 index 0000000000..c9fa3891cf --- /dev/null +++ b/ABACUS.develop/source/src_external/ORB_api/Makefile.system @@ -0,0 +1,14 @@ +include Makefile.vars + +#========================== +# LIBS and INCLUDES +#========================== +LIBS = -lifcore -lm -lpthread + +INCLUDES = -I. -Icommands + +#========================== +# OPTIMIZE OPTIONS +#========================== +OPTS = ${INCLUDES} -Ofast -std=c++11 -simd -march=native -m64 -Werror -Wall -pedantic -g +#OPTS_MPI = -cxx=${CPLUSPLUS} diff --git a/ABACUS.develop/source/src_external/ORB_api/Makefile.vars b/ABACUS.develop/source/src_external/ORB_api/Makefile.vars new file mode 100644 index 0000000000..f0e5a56adc --- /dev/null +++ b/ABACUS.develop/source/src_external/ORB_api/Makefile.vars @@ -0,0 +1,29 @@ +CPLUSPLUS = icpc +#CPLUSPLUS = /public/intel2017/bin/icpc + +#CPLUSPLUS_MPI = mpiicpc +CPLUSPLUS_MPI = icpc + +LAPACK_DIR = $(MKLROOT) +#LAPACK_DIR = /public/intel2017/compilers_and_libraries_2017.1.132/linux/mkl +#LAPACK_DIR = $(MKLROOT) +#LAPACK_DIR = /public/intel2017/mkl + +FFTW_DIR = /home/mohan/1_Software/impi_fftw-3.3.8 +#FFTW_DIR = /home/qianrui/intelcompile/impi_fftw +#FFTW_DIR = /public/udata/xiaohui/software/fftw2 +#FFTW_DIR =/opt/fftw/3.3.6-p12/intel/2017.update4 +#FFTW_DIR = /public/fftw-3.3.8 + +BOOST_DIR = /home/mohan/1_Software/impi_boost-1.70.0 +#BOOST_DIR = /home/qianrui/intelcompile/impi_boost +#BOOST_DIR = /public/udata/xiaohui/software/boost_1_39_0 +#BOOST_DIR = /opt/boost/1.64.0 + +ELPA_DIR = /home/mohan/1_Software/impi_elpa-16.05.005 +#ELPA_DIR = /home/qianrui/intelcompile/impi_elpa +#ELPA_DIR = /public/udata/xiaohui/ELPA-2016.05.004 +#ELPA_DIR = /opt/elpa/intel_2017_update4 + +OBJ_DIR = obj +NP = 14 diff --git a/ABACUS.develop/source/src_external/ORB_api/main.cpp b/ABACUS.develop/source/src_external/ORB_api/main.cpp new file mode 100644 index 0000000000..4258a489ff --- /dev/null +++ b/ABACUS.develop/source/src_external/ORB_api/main.cpp @@ -0,0 +1,45 @@ +//#include "timer.h" +#include + +void calculate(); + +int main(int argc, char **argv) +{ + + calculate(); + + return 0; +} + + +void calculate() +{ +/* + time_t time_start = std::time(NULL); + +// timer::start(); + + //---------------------------------------------------------- + // main program for doing electronic structure calculations + //---------------------------------------------------------- +// Driver DD; +// DD.init(); + + time_t time_finish= std::time(NULL); + + // print out information before ABACUS ends + cout << "\n START Time : " << ctime(&time_start); + cout << " FINISH Time : " << ctime(&time_finish); + cout << " TOTAL Time : " << difftime(time_finish, time_start) << endl; + + double total_time = difftime(time_finish, time_start); + int hour = total_time / 3600; + int mins = ( total_time - 3600 * hour ) / 60; + int secs = total_time - 3600 * hour - 60 * mins ; + cout << " Total Time : " << hour << " h " + << mins << " mins " + << secs << " secs "<< endl; +*/ + + return; +} diff --git a/ABACUS.develop/source/src_global/complexarray.cpp b/ABACUS.develop/source/src_global/complexarray.cpp index b3826c499f..7637a6f159 100644 --- a/ABACUS.develop/source/src_global/complexarray.cpp +++ b/ABACUS.develop/source/src_global/complexarray.cpp @@ -1,11 +1,3 @@ -/*********************************************************** - DFT++ is a density functional package developed - by the research group - of Professor Tomas Arias - - Copyright 1996-2003 Sohrab Ismail-Beigi -************************************************************/ - #include #include #include diff --git a/ABACUS.develop/source/src_global/complexarray.h b/ABACUS.develop/source/src_global/complexarray.h index 838091e65c..28dc04066d 100644 --- a/ABACUS.develop/source/src_global/complexarray.h +++ b/ABACUS.develop/source/src_global/complexarray.h @@ -1,10 +1,3 @@ -/* - DFT++ is a density functional package developed by the research group - of Professor Tomas Arias - - Copyright 1996-2003 Sohrab Ismail-Beigi -*/ - #ifndef COMPLEX_ARRAY_H #define COMPLEX_ARRAY_H diff --git a/ABACUS.develop/source/src_global/complexmatrix.cpp b/ABACUS.develop/source/src_global/complexmatrix.cpp index 3df5bea358..057a1dc046 100644 --- a/ABACUS.develop/source/src_global/complexmatrix.cpp +++ b/ABACUS.develop/source/src_global/complexmatrix.cpp @@ -1,15 +1,14 @@ -//========================================================== -// AUTHOR : Lixin He, Mohan Chen -// LAST UPDATE : 2009-03-23 modify "=" operator -//========================================================== - #include #include #include #include #include #include "complexmatrix.h" + +#ifdef __NORMAL +#else #include "lapack_connector.h" +#endif // constructor with sizes ComplexMatrix::ComplexMatrix(const int nrows, const int ncols, const bool flag_zero) @@ -75,7 +74,9 @@ ComplexMatrix::ComplexMatrix(const matrix &m) { c = new complex[size]; for( int i=0; i z; -// for (int i = 0;i < m1.nr;i++) -// { -// for (int j = 0;j < m2.nc;j++) -// { -// z = complex(0,0); -// for (int k = 0;k < m1.nc;k++) -// { -// z += m1(i, k) * m2(k, j); -// } -// mprod(i, j) = z; -// } -// } + for (int i = 0;i < m1.nr;i++) + { + for (int j = 0;j < m2.nc;j++) + { + z = complex(0,0); + for (int k = 0;k < m1.nc;k++) + { + z += m1(i, k) * m2(k, j); + } + mprod(i, j) = z; + } + } +#else // Peize Lin accelerate 2017-10-27 LapackConnector::gemm('N', 'N', m1.nr, m2.nc, m1.nc, 1, m1.c, m1.nc, m2.c, m2.nc, 0, mprod.c, mprod.nc); +#endif + return mprod; } @@ -403,4 +409,4 @@ ComplexMatrix conj(const ComplexMatrix &m) for(int i=0; i!=m.size; ++i) cm.c[i] = conj(m.c[i]); return cm; -} \ No newline at end of file +} diff --git a/ABACUS.develop/source/src_global/complexmatrix.h b/ABACUS.develop/source/src_global/complexmatrix.h index 34fdfe2b47..d43afb658d 100644 --- a/ABACUS.develop/source/src_global/complexmatrix.h +++ b/ABACUS.develop/source/src_global/complexmatrix.h @@ -1,15 +1,10 @@ -//========================================================== -// Author : Lixin He, Mohan Chen -// Update : Peize Lin -// Last Update : 2018-09-04 -//========================================================== #ifndef COMPLEXMATRIX_H #define COMPLEXMATRIX_H #include using namespace std; -#include "src_global/matrix.h" +#include "matrix.h" #ifdef _MCD_CHECK #include "src_parallel/mcd.h" diff --git a/ABACUS.develop/source/src_global/constants.h b/ABACUS.develop/source/src_global/constants.h index 6e0b31b71a..258358a774 100644 --- a/ABACUS.develop/source/src_global/constants.h +++ b/ABACUS.develop/source/src_global/constants.h @@ -1,7 +1,3 @@ -//========================================================== -// AUTHOR : Lixin He,mohan -// DATE : 2008-11-07 -//========================================================== #ifndef CONSTANT_H #define CONSTANT_H #include diff --git a/ABACUS.develop/source/src_global/global_function-func_each_2.h b/ABACUS.develop/source/src_global/global_function-func_each_2.h index 76561f3c3a..1d7b01d31f 100644 --- a/ABACUS.develop/source/src_global/global_function-func_each_2.h +++ b/ABACUS.develop/source/src_global/global_function-func_each_2.h @@ -1,23 +1,6 @@ // AUTHOR: Peize Lin // Date: 2016-09-07 - -/*˵Ã÷£º -Èô¶Ô - T tA; - const T tB; - const ÆäËû²ÎÊý(ÈÎÒâ¶à¸ö); -ÓÐ - func( tA, tB, ÆäËû²ÎÊý ); -Ôò¶Ô - L1>...>> t_listA; - const L1>...>> t_listB; - £¨ÆäÖÐL1¡¢L2¡¢...LnΪvector»òmap£© -¿É - FUNC_EACH_2( t_listA, t_listB, func, ÆäËû²ÎÊý ); -*/ - - #ifndef FUNC_EACH_2_H #define FUNC_EACH_2_H @@ -63,4 +46,4 @@ void FUNC_EACH_2( } } -#endif // FUNC_EACH_2_H \ No newline at end of file +#endif // FUNC_EACH_2_H diff --git a/ABACUS.develop/source/src_global/global_function.cpp b/ABACUS.develop/source/src_global/global_function.cpp index df5062502c..9ece417ad7 100644 --- a/ABACUS.develop/source/src_global/global_function.cpp +++ b/ABACUS.develop/source/src_global/global_function.cpp @@ -189,26 +189,26 @@ void WARNING_QUIT(const string &file,const string &description) { cout << " " << endl; cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; - cout << " !!!!!!!!!!!!!!!!! SOMETHING TO WARN YOU !!!!!!!!!!!!!!!!!" << endl; + cout << " NOTICE " << endl; cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; cout << " " << endl; cout << " " << description << endl; cout << " CHECK IN FILE : " << global_out_dir << "warning.log" << endl; cout << " " << endl; cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; - cout << " !!!!!!!!!!!!!!!!! SOMETHING TO WARN YOU !!!!!!!!!!!!!!!!!" << endl; + cout << " NOTICE " << endl; cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; - ofs_running << " !!!!!!!!!!!!!!!!! SOMETHING TO WARN YOU !!!!!!!!!!!!!!!!!" << endl; + ofs_running << " NOTICE " << endl; ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; ofs_running << endl; ofs_running << " " << description << endl; ofs_running << " CHECK IN FILE : " << global_out_dir << "warning.log" << endl; ofs_running << endl; ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; - ofs_running << " !!!!!!!!!!!!!!!!! SOMETHING TO WARN YOU !!!!!!!!!!!!!!!!!" << endl; + ofs_running << " NOTICE " << endl; ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; } diff --git a/ABACUS.develop/source/src_global/global_function.h b/ABACUS.develop/source/src_global/global_function.h index fc9835478b..bcebfff51b 100644 --- a/ABACUS.develop/source/src_global/global_function.h +++ b/ABACUS.develop/source/src_global/global_function.h @@ -1,8 +1,3 @@ -//========================================================== -// AUTHOR : mohan -// LAST UPDATE : 2009-02-26 -// Add : READ_VALUE; SCAN_BEGIN; SCAN_END; 2009-02-26 -//========================================================== #ifndef GLOBAL_FUNCTION_H #define GLOBAL_FUNCTION_H diff --git a/ABACUS.develop/source/src_global/global_variable.cpp b/ABACUS.develop/source/src_global/global_variable.cpp index e7d0a7c5de..3bffb172c2 100644 --- a/ABACUS.develop/source/src_global/global_variable.cpp +++ b/ABACUS.develop/source/src_global/global_variable.cpp @@ -122,6 +122,7 @@ string global_pseudo_dir = "./"; string global_pseudo_type = "upf"; // mohan add 2013-05-20, default is UPF, we can also use VWR (xiaohui add 2013-06-23) string global_epm_pseudo_card; string global_out_dir; +string global_readin_dir; //zhengdy modified ofstream ofs_running; ofstream ofs_warning; @@ -176,5 +177,3 @@ int NPOL = 1; int PRENSPIN = 1; bool FINAL_SCF = false; //LiuXh add 20180619 - -int NEW_DM=0; // Shen Yu add 2019/5/9 diff --git a/ABACUS.develop/source/src_global/global_variable.h b/ABACUS.develop/source/src_global/global_variable.h index b8b0b2a3e1..b82760862f 100644 --- a/ABACUS.develop/source/src_global/global_variable.h +++ b/ABACUS.develop/source/src_global/global_variable.h @@ -149,6 +149,7 @@ extern string global_wannier_card; extern string global_pseudo_dir; extern string global_pseudo_type; // mohan add 2013-05-20 (xiaohui add 2013-06-23) extern string global_out_dir; +extern string global_readin_dir; //zhengdy modified extern ofstream ofs_running; extern ofstream ofs_warning; @@ -195,6 +196,5 @@ extern int test_ion_dynamics; extern int test_deconstructor; extern bool FINAL_SCF; //LiuXh add 20180619 -extern int NEW_DM; // Shen Yu add 2019/5/9 #endif diff --git a/ABACUS.develop/source/src_global/gram_schmidt_orth-inl.h b/ABACUS.develop/source/src_global/gram_schmidt_orth-inl.h index 1358260fcd..dd985feffd 100644 --- a/ABACUS.develop/source/src_global/gram_schmidt_orth-inl.h +++ b/ABACUS.develop/source/src_global/gram_schmidt_orth-inl.h @@ -10,6 +10,7 @@ #include "mathzone.h" #include "lapack_connector.h" +#include "math_integral.h" // mohan add 2021-04-03 template Gram_Schmidt_Orth::Gram_Schmidt_Orth( const vector &rab_in, const Coordinate &coordinate_in ) @@ -75,13 +76,13 @@ Func_Type Gram_Schmidt_Orth::cal_norm( const vector { case Coordinate::Cartesian: { - Mathzone::Simpson_Integral( f.size(), VECTOR_TO_PTR(f), VECTOR_TO_PTR(rab), norm); + Integral::Simpson_Integral( f.size(), VECTOR_TO_PTR(f), VECTOR_TO_PTR(rab), norm); break; } case Coordinate::Sphere: { const vector &&tmp_func = Mathzone::Pointwise_Product( f, radial_2 ); - Mathzone::Simpson_Integral( f.size(), VECTOR_TO_PTR(tmp_func), VECTOR_TO_PTR(rab), norm); + Integral::Simpson_Integral( f.size(), VECTOR_TO_PTR(tmp_func), VECTOR_TO_PTR(rab), norm); break; } default: @@ -93,4 +94,4 @@ Func_Type Gram_Schmidt_Orth::cal_norm( const vector return norm; } -#endif // GRAM_SCHMIDT_ORTH_INL_H \ No newline at end of file +#endif // GRAM_SCHMIDT_ORTH_INL_H diff --git a/ABACUS.develop/source/src_global/integral.cpp b/ABACUS.develop/source/src_global/integral.cpp index ea7430dccb..6638d256e0 100644 --- a/ABACUS.develop/source/src_global/integral.cpp +++ b/ABACUS.develop/source/src_global/integral.cpp @@ -5,12 +5,12 @@ #include using namespace std; -int Integral::n_root = 512; -bool Integral::calc_wx = false; -double* Integral::gauleg_w; -double* Integral::gauleg_x; +int Integral_G::n_root = 512; +bool Integral_G::calc_wx = false; +double* Integral_G::gauleg_w; +double* Integral_G::gauleg_x; -double Integral::Gauss_Legendre +double Integral_G::Gauss_Legendre ( const double &a, const double &b, @@ -27,7 +27,7 @@ double Integral::Gauss_Legendre if(!calc_wx) { - Integral::gauleg(); + Integral_G::gauleg(); calc_wx = true; } @@ -55,7 +55,7 @@ double Integral::Gauss_Legendre return sum * dab / 2.0; } -void Integral::gauleg() +void Integral_G::gauleg(void) { int m, j, i; double z1,z,xm,xl,pp,p3,p2,p1; diff --git a/ABACUS.develop/source/src_global/integral.h b/ABACUS.develop/source/src_global/integral.h index 7f1f3fde7e..f26ae67b59 100644 --- a/ABACUS.develop/source/src_global/integral.h +++ b/ABACUS.develop/source/src_global/integral.h @@ -1,11 +1,12 @@ -#ifndef INTEGRAL_H -#define INTEGRAL_H +#ifndef INTEGRAL_G_H +#define INTEGRAL_G_H -class Integral +class Integral_G { public: - Integral(); - ~Integral(); + + Integral_G(); + ~Integral_G(); static double Gauss_Legendre ( diff --git a/ABACUS.develop/source/src_global/lapack_connector.h b/ABACUS.develop/source/src_global/lapack_connector.h index 3494a65c18..19f6476027 100644 --- a/ABACUS.develop/source/src_global/lapack_connector.h +++ b/ABACUS.develop/source/src_global/lapack_connector.h @@ -1,18 +1,3 @@ -// ============================================================================= -// C++ Header File -// Project: LapackConnector -// File: LapackConnector.hpp -// Author: sltk -// Comment: LapackConnector provide the connector to the fortran Lapack routine. -// Warning: -// Start time: 2007-03-08 -// Last modified: 2008-08-12 ywcui : add zhegvx -// 2008-08-13 mohan : find bug,test. -// 2008-09-03 mohan : Add zgesv -// 2009-03-08 mohan : add ilaenv -// 2010-01-22 spshu : add dgesvd -// ============================================================================= - #ifndef LAPACKCONNECTOR_HPP #define LAPACKCONNECTOR_HPP @@ -23,7 +8,7 @@ #include "matrix.h" #include "complexmatrix.h" #include "blas_connector.h" -#include "src_global/global_function.h" +#include "global_function.h" extern "C" diff --git a/ABACUS.develop/source/src_global/math_integral.cpp b/ABACUS.develop/source/src_global/math_integral.cpp new file mode 100644 index 0000000000..1b7b994e63 --- /dev/null +++ b/ABACUS.develop/source/src_global/math_integral.cpp @@ -0,0 +1,220 @@ +#include "math_integral.h" +#include // use size_t +#include + +Integral::Integral(){} + +Integral::~Integral(){} + + +// Peize Lin accelerate 2017-10-02 +/* +void Integral::Simpson_Integral +( + const int mesh, + const double *func, + const double *rab, + double &asum +) +{ + // simpson's rule integration. On input: + // mesh = mhe number of grid points (should be odd) + // func(i)= function to be integrated + // rab(i) = r(i) * dr(i)/di * di + // For the logarithmic grid not including r=0 : + // r(i) = r_0*exp((i-1)*dx) ==> rab(i)=r(i)*dx + // For the logarithmic grid including r=0 : + // r(i) = a(exp((i-1)*dx)-1) ==> rab(i)=(r(i)+a)*dx + // Output in asum = \sum_i c_i f(i)*rab(i) = \int_0^\infty f(r) dr + // where c_i are alternativaly 2/3, 4/3 except c_1 = c_mesh = 1/3 + + // simpson's rule integrator for function stored on the + // radial logarithmic mesh + // routine assumes that mesh is an odd number so run check + if (mesh % 2 == 0) + { + cout << "\n error in subroutine simpson "; + cout << "\n routine assumes mesh is odd but mesh = " + << mesh << endl; + return; + } + + asum = 0.00; + const double r12 = 1.00 / 12.00; + double f3 = func [0] * rab [0] * r12; + for (int i = 1;i < mesh;i += 2) + { + const double f1 = f3; + const double f2 = func [i] * rab [i] * r12; + f3 = func [i + 1] * rab [i + 1] * r12; + asum += 4.00 * f1 + 16.00 * f2 + 4.00 * f3; + } + return; +}// end subroutine simpson +*/ + + +// Peize Lin accelerate 2017-10-02 +void Integral::Simpson_Integral +( + const int mesh, + const double * const func, + const double * const rab, + double &asum +) +{ + /* simpson's rule integration. On input: + ! mesh = mhe number of grid points (should be odd) + ! func(i)= function to be integrated + ! rab(i) = r(i) * dr(i)/di * di + ! For the logarithmic grid not including r=0 : + ! r(i) = r_0*exp((i-1)*dx) ==> rab(i)=r(i)*dx + ! For the logarithmic grid including r=0 : + ! r(i) = a(exp((i-1)*dx)-1) ==> rab(i)=(r(i)+a)*dx + ! Output in asum = \sum_i c_i f(i)*rab(i) = \int_0^\infty f(r) dr + ! where c_i are alternativaly 2/3, 4/3 except c_1 = c_mesh = 1/3 + */ + // simpson's rule integrator for function stored on the + // radial logarithmic mesh + // routine assumes that mesh is an odd number so run check + assert(mesh&1); + + asum = 0.00; + const size_t end = mesh-2; + for( size_t i=1; i!=end; i+=2 ) + { + const double f1 = func[i]*rab[i]; + asum += f1 + f1 + func[i+1]*rab[i+1]; + } + const double f1 = func[mesh-2]*rab[mesh-2]; + asum += f1+f1; + asum += asum; + asum += func[0]*rab[0] + func[mesh-1]*rab[mesh-1]; + asum /= 3.0; + return; +}// end subroutine simpson + + +// Peize Lin accelerate 2017-10-02 +void Integral::Simpson_Integral +( + const int mesh, + const double * const func, + const double dr, + double &asum +) +{ + /* simpson's rule integration. On input: + ! mesh = mhe number of grid points (should be odd) + ! func(i)= function to be integrated + ! rab(i) = r(i) * dr(i)/di * di + ! For the logarithmic grid not including r=0 : + ! r(i) = r_0*exp((i-1)*dx) ==> rab(i)=r(i)*dx + ! For the logarithmic grid including r=0 : + ! r(i) = a(exp((i-1)*dx)-1) ==> rab(i)=(r(i)+a)*dx + ! Output in asum = \sum_i c_i f(i)*rab(i) = \int_0^\infty f(r) dr + ! where c_i are alternativaly 2/3, 4/3 except c_1 = c_mesh = 1/3 + */ + // simpson's rule integrator for function stored on the + // radial logarithmic mesh + // routine assumes that mesh is an odd number so run check + assert(mesh&1); + + asum = 0.00; + const size_t end = mesh-2; + for(size_t i=1; i!=end; i+=2 ) + { + const double f1 = func[i]; + asum += f1 + f1 + func[i+1]; + } + const double f1 = func[mesh-2]; + asum += f1+f1; + asum += asum; + asum += func[0] + func[mesh-1]; + asum *= dr/3.0; + return; +}// end subroutine simpson + + +// Peize Lin add 2016-02-14 +void Integral::Simpson_Integral_0toall +( + const int mesh, + const double * const func, + const double * const rab, + double * const asum +) +{ + // asum(r) = \int_{r'=0}^{r} dr' f(r') + + const double r2=1.00/2.00, r3=1.00/3.00; + asum[0] = 0.00; + double f3 = func [0] * rab [0]; + for( int i=1; i0; i-=2) + { + const double f3 = f1; + if( i+3==mesh ) + { + const double f4 = func[mesh-1] * rab[mesh-1]; + asum[mesh-2] = r2*(f3 + f4); + } + const double f2 = func[i] * rab[i] ; + f1 = func[i-1] * rab[i-1] ; + asum[i-1] = asum[i+1] + r3*( f1 + 4.00*f2 + f3 ); + asum[i] = asum[i-1] - r2*( f1 + f2); + } + return; +}*/ + + +// Peize Lin add 2016-06-11 +// a little lower +void Integral::Simpson_Integral_alltoinf +( + const int mesh, + const double * const func, + const double * const rab, + double * const asum +) +{ + Integral::Simpson_Integral_0toall( mesh, func, rab, asum ); + + const double asum_all = asum[mesh-1]; + for (int i = 0;i < mesh; ++i) + { + asum[i] = asum_all - asum[i]; + } + return; +} diff --git a/ABACUS.develop/source/src_global/math_integral.h b/ABACUS.develop/source/src_global/math_integral.h new file mode 100644 index 0000000000..16c64f6a9e --- /dev/null +++ b/ABACUS.develop/source/src_global/math_integral.h @@ -0,0 +1,51 @@ +#ifndef MATH_INTEGRAL_H +#define MATH_INTEGRAL_H + +// mohan add 2021-04-03 + +class Integral +{ + + public: + + Integral(); + ~Integral(); + + // Peize Lin accelerate 2017-10-02 + static void Simpson_Integral + ( + const int mesh, + const double * const func, + const double * const rab, + double &asum + ); + + // Peize Lin accelerate 2017-10-02 + static void Simpson_Integral + ( + const int mesh, + const double * const func, + const double dr, + double &asum + ); + + // Peize Lin add 2016-02-14 + static void Simpson_Integral_0toall + ( + const int mesh, + const double * const func, + const double * const rab, + double * const asum + ); + + // Peize Lin add 2016-02-14 + static void Simpson_Integral_alltoinf + ( + const int mesh, + const double * const func, + const double * const rab, + double * const asum + ); + +}; +#endif diff --git a/ABACUS.develop/source/src_global/mathzone.cpp b/ABACUS.develop/source/src_global/mathzone.cpp index 7a8f3176b1..5acca148be 100644 --- a/ABACUS.develop/source/src_global/mathzone.cpp +++ b/ABACUS.develop/source/src_global/mathzone.cpp @@ -1391,208 +1391,6 @@ int Mathzone::Semi_Fact(const int n) return semif; } -// Peize Lin accelerate 2017-10-02 -/* -void Mathzone::Simpson_Integral -( - const int mesh, - const double *func, - const double *rab, - double &asum -) -{ - // simpson's rule integration. On input: - // mesh = mhe number of grid points (should be odd) - // func(i)= function to be integrated - // rab(i) = r(i) * dr(i)/di * di - // For the logarithmic grid not including r=0 : - // r(i) = r_0*exp((i-1)*dx) ==> rab(i)=r(i)*dx - // For the logarithmic grid including r=0 : - // r(i) = a(exp((i-1)*dx)-1) ==> rab(i)=(r(i)+a)*dx - // Output in asum = \sum_i c_i f(i)*rab(i) = \int_0^\infty f(r) dr - // where c_i are alternativaly 2/3, 4/3 except c_1 = c_mesh = 1/3 - - // simpson's rule integrator for function stored on the - // radial logarithmic mesh - // routine assumes that mesh is an odd number so run check - if (mesh % 2 == 0) - { - cout << "\n error in subroutine simpson "; - cout << "\n routine assumes mesh is odd but mesh = " - << mesh << endl; - return; - } - - asum = 0.00; - const double r12 = 1.00 / 12.00; - double f3 = func [0] * rab [0] * r12; - for (int i = 1;i < mesh;i += 2) - { - const double f1 = f3; - const double f2 = func [i] * rab [i] * r12; - f3 = func [i + 1] * rab [i + 1] * r12; - asum += 4.00 * f1 + 16.00 * f2 + 4.00 * f3; - } - return; -}// end subroutine simpson -*/ - -// Peize Lin accelerate 2017-10-02 -void Mathzone::Simpson_Integral -( - const int mesh, - const double *func, - const double *rab, - double &asum -) -{ - /* simpson's rule integration. On input: - ! mesh = mhe number of grid points (should be odd) - ! func(i)= function to be integrated - ! rab(i) = r(i) * dr(i)/di * di - ! For the logarithmic grid not including r=0 : - ! r(i) = r_0*exp((i-1)*dx) ==> rab(i)=r(i)*dx - ! For the logarithmic grid including r=0 : - ! r(i) = a(exp((i-1)*dx)-1) ==> rab(i)=(r(i)+a)*dx - ! Output in asum = \sum_i c_i f(i)*rab(i) = \int_0^\infty f(r) dr - ! where c_i are alternativaly 2/3, 4/3 except c_1 = c_mesh = 1/3 - */ - // simpson's rule integrator for function stored on the - // radial logarithmic mesh - // routine assumes that mesh is an odd number so run check - assert(mesh&1); - - asum = 0.00; - const size_t end = mesh-2; - for( size_t i=1; i!=end; i+=2 ) - { - const double f1 = func[i]*rab[i]; - asum += f1 + f1 + func[i+1]*rab[i+1]; - } - const double f1 = func[mesh-2]*rab[mesh-2]; - asum += f1+f1; - asum += asum; - asum += func[0]*rab[0] + func[mesh-1]*rab[mesh-1]; - asum /= 3.0; - return; -}// end subroutine simpson - -// Peize Lin accelerate 2017-10-02 -void Mathzone::Simpson_Integral -( - const int mesh, - const double *func, - const double dr, - double &asum -) -{ - /* simpson's rule integration. On input: - ! mesh = mhe number of grid points (should be odd) - ! func(i)= function to be integrated - ! rab(i) = r(i) * dr(i)/di * di - ! For the logarithmic grid not including r=0 : - ! r(i) = r_0*exp((i-1)*dx) ==> rab(i)=r(i)*dx - ! For the logarithmic grid including r=0 : - ! r(i) = a(exp((i-1)*dx)-1) ==> rab(i)=(r(i)+a)*dx - ! Output in asum = \sum_i c_i f(i)*rab(i) = \int_0^\infty f(r) dr - ! where c_i are alternativaly 2/3, 4/3 except c_1 = c_mesh = 1/3 - */ - // simpson's rule integrator for function stored on the - // radial logarithmic mesh - // routine assumes that mesh is an odd number so run check - assert(mesh&1); - - asum = 0.00; - const size_t end = mesh-2; - for( size_t i=1; i!=end; i+=2 ) - { - const double f1 = func[i]; - asum += f1 + f1 + func[i+1]; - } - const double f1 = func[mesh-2]; - asum += f1+f1; - asum += asum; - asum += func[0] + func[mesh-1]; - asum *= dr/3.0; - return; -}// end subroutine simpson - -// Peize Lin add 2016-02-14 -void Mathzone::Simpson_Integral_0toall -( - const int mesh, - const double *func, - const double *rab, - double *asum -) -{ - // asum(r) = \int_{r'=0}^{r} dr' f(r') - - const double r2=1.00/2.00, r3=1.00/3.00; - asum[0] = 0.00; - double f3 = func [0] * rab [0]; - for( int i=1; i0; i-=2) - { - const double f3 = f1; - if( i+3==mesh ) - { - const double f4 = func[mesh-1] * rab[mesh-1]; - asum[mesh-2] = r2*(f3 + f4); - } - const double f2 = func[i] * rab[i] ; - f1 = func[i-1] * rab[i-1] ; - asum[i-1] = asum[i+1] + r3*( f1 + 4.00*f2 + f3 ); - asum[i] = asum[i-1] - r2*( f1 + f2); - } - return; -}*/ - -// Peize Lin add 2016-06-11 -// a little lower -void Mathzone::Simpson_Integral_alltoinf -( - const int mesh, - const double *func, - const double *rab, - double *asum -) -{ - Mathzone::Simpson_Integral_0toall( mesh, func, rab, asum ); - const double asum_all = asum[mesh-1]; - for (int i = 0;i < mesh; ++i) - asum[i] = asum_all - asum[i]; -} void Mathzone::To_Polar_Coordinate ( diff --git a/ABACUS.develop/source/src_global/mathzone.h b/ABACUS.develop/source/src_global/mathzone.h index e6b58265b9..c9e369c8ca 100644 --- a/ABACUS.develop/source/src_global/mathzone.h +++ b/ABACUS.develop/source/src_global/mathzone.h @@ -2,9 +2,12 @@ #define MATHZONE_H #include "realarray.h" +#include "vector3.h" +#include "matrix3.h" #include #include #include +#include using namespace std; class Mathzone @@ -144,41 +147,6 @@ class Mathzone static long double Fact(const int n); static int Semi_Fact(const int n); - // Peize Lin accelerate 2017-10-02 - static void Simpson_Integral - ( - const int mesh, - const double *func, - const double *rab, - double &asum - ); - // Peize Lin accelerate 2017-10-02 - static void Simpson_Integral - ( - const int mesh, - const double *func, - const double dr, - double &asum - ); - - // Peize Lin add 2016-02-14 - static void Simpson_Integral_0toall - ( - const int mesh, - const double *func, - const double *rab, - double *asum - ); - - // Peize Lin add 2016-02-14 - static void Simpson_Integral_alltoinf - ( - const int mesh, - const double *func, - const double *rab, - double *asum - ); - // Peize Lin add 2016-08-03 template< typename Type > static vector Pointwise_Product( const vector &f1, const vector &f2 ) diff --git a/ABACUS.develop/source/src_global/matrix.cpp b/ABACUS.develop/source/src_global/matrix.cpp index db726d667e..7fbb7fc0a4 100644 --- a/ABACUS.develop/source/src_global/matrix.cpp +++ b/ABACUS.develop/source/src_global/matrix.cpp @@ -11,7 +11,11 @@ using namespace std; #include "matrix.h" + +#ifdef __NORMAL +#else #include "lapack_connector.h" +#endif //********************************************************* // The init() function is the main initialization routine. @@ -23,7 +27,13 @@ using namespace std; void matrixAlloc() { +// mohan add 2021-04-25 +#ifdef __NORMAL + cout << "Allocation error for Matrix" << endl; + exit(0); +#else WARNING_QUIT("matrix","Allocation error for Matrix"); +#endif } matrix::matrix( const int nrows, const int ncols, const bool flag_zero ) @@ -189,19 +199,28 @@ matrix operator*(const matrix &m1, const matrix &m2) // allocate the result and zero it out matrix mprod( m1.nr, m2.nc, false ); +#ifdef __NORMAL + mprod.zero_out(); // do the multiply and return -// for (int i = 0;i < m1.nr;i++) -// for (int j = 0;j < m2.nc;j++) -// for (int k = 0;k < m1.nc;k++) -// //mprod(i, j) += m2(i, k) * m1(k, j); -// mprod(i, j) += m1(i, k) * m2(k, j); - + for (int i = 0;i < m1.nr;i++) + { + for (int j = 0;j < m2.nc;j++) + { + for (int k = 0;k < m1.nc;k++) + { + mprod(i, j) += m1(i, k) * m2(k, j); + } + } + } +#else // Peize Lin accelerate 2017-10-27 LapackConnector::gemm( 'N', 'N', m1.nr, m2.nc, m1.nc, 1, m1.c, m1.nc, m2.c, m2.nc, 0, mprod.c, mprod.nc); +#endif + return mprod; } @@ -377,7 +396,9 @@ double matrix::min() const double value = std::numeric_limits::max(); const int size = nr * nc; for( int i=0; i Vector3 operator *(const Matrix3 &m, const Vector3 &u); //m*u // Peize Lin change Vector3 2017-01-10 template Vector3 operator *(const Vector3 &u, const Matrix3 &m); //u*m // Peize Lin change Vector3 2017-01-10 diff --git a/ABACUS.develop/source/src_global/poission.cpp b/ABACUS.develop/source/src_global/poission.cpp index 378877899e..ac78f9b579 100644 --- a/ABACUS.develop/source/src_global/poission.cpp +++ b/ABACUS.develop/source/src_global/poission.cpp @@ -32,11 +32,11 @@ void Poission::SolPoissonEq //value at the beginning a = r[0]; b = r[mesh-1]; - pot[0] = Integral::Gauss_Legendre(a, b, rad_f2, r, mesh) * 4.0 * PI * e2; + pot[0] = Integral_G::Gauss_Legendre(a, b, rad_f2, r, mesh) * 4.0 * PI * e2; //value at the end assert(r[mesh-1] > tiny); - pot[mesh-1] = Integral::Gauss_Legendre(a, b, rad_f1, r, mesh) * 4.0 * PI / r[mesh-1] * e2; + pot[mesh-1] = Integral_G::Gauss_Legendre(a, b, rad_f1, r, mesh) * 4.0 * PI / r[mesh-1] * e2; //points in the interval for(int ir = 1; ir < mesh-1; ir++) @@ -46,10 +46,10 @@ void Poission::SolPoissonEq c = r[mesh-1]; //integrate inside - const double inside = Integral::Gauss_Legendre(a, b, rad_f1, r, mesh) / r[ir]; + const double inside = Integral_G::Gauss_Legendre(a, b, rad_f1, r, mesh) / r[ir]; //integrate outside - const double outside = Integral::Gauss_Legendre(b, c, rad_f2, r, mesh); + const double outside = Integral_G::Gauss_Legendre(b, c, rad_f2, r, mesh); //inside + outside pot[ir] = (inside + outside) * 4.0 * PI * e2; diff --git a/ABACUS.develop/source/src_global/sph_bessel.h b/ABACUS.develop/source/src_global/sph_bessel.h index 4b5a7391e1..c83dc6e9c4 100644 --- a/ABACUS.develop/source/src_global/sph_bessel.h +++ b/ABACUS.develop/source/src_global/sph_bessel.h @@ -1,7 +1,6 @@ #ifndef SPH_BESSEL_H #define SPH_BESSEL_H -#include "realarray.h" using namespace std; class Sph_Bessel diff --git a/ABACUS.develop/source/src_global/sph_bessel_recursive-d1.cpp b/ABACUS.develop/source/src_global/sph_bessel_recursive-d1.cpp index 231a18e4b8..e65ce87ccc 100644 --- a/ABACUS.develop/source/src_global/sph_bessel_recursive-d1.cpp +++ b/ABACUS.develop/source/src_global/sph_bessel_recursive-d1.cpp @@ -4,18 +4,13 @@ //========================================================== #include "sph_bessel_recursive.h" - -#include "src_global/constants.h" +#include "constants.h" #include #include -// Peize Lin test -#include -#include -using namespace std; -vector Sph_Bessel_Recursive_Pool::D1::sb_pool; +std::vector Sph_Bessel_Recursive_Pool::D1::sb_pool; void Sph_Bessel_Recursive::D1::set_dx( const double dx_in ) { @@ -28,7 +23,7 @@ void Sph_Bessel_Recursive::D1::set_dx( const double dx_in ) } } -const vector> & Sph_Bessel_Recursive::D1::cal_jlx( const int lmax, const size_t ix_size ) +const std::vector> & Sph_Bessel_Recursive::D1::cal_jlx( const int lmax, const size_t ix_size ) { if(lmax<0) throw std::invalid_argument("Sph_Bessel_Recursive::jlx l<0"); diff --git a/ABACUS.develop/source/src_global/sph_bessel_recursive-d2.cpp b/ABACUS.develop/source/src_global/sph_bessel_recursive-d2.cpp index 945f691f69..f012cd25e4 100644 --- a/ABACUS.develop/source/src_global/sph_bessel_recursive-d2.cpp +++ b/ABACUS.develop/source/src_global/sph_bessel_recursive-d2.cpp @@ -4,20 +4,12 @@ //========================================================== #include "sph_bessel_recursive.h" - -#include "src_global/constants.h" +#include "constants.h" #include #include -// Peize Lin test -#include -#include -#include"src_external/src_test/src_ri/exx_lcao-test.h" -#include"src_lcao/global_fp.h" -using namespace std; - -vector Sph_Bessel_Recursive_Pool::D2::sb_pool; +std::vector Sph_Bessel_Recursive_Pool::D2::sb_pool; void Sph_Bessel_Recursive::D2::set_dx( const double dx_in ) { @@ -30,7 +22,7 @@ void Sph_Bessel_Recursive::D2::set_dx( const double dx_in ) } } -const vector>> & Sph_Bessel_Recursive::D2::cal_jlx( const int lmax, const size_t ix1_size, const size_t ix2_size ) +const std::vector>> & Sph_Bessel_Recursive::D2::cal_jlx( const int lmax, const size_t ix1_size, const size_t ix2_size ) { if(lmax<0) throw std::invalid_argument("Sph_Bessel_Recursive::jlx l<0"); @@ -50,7 +42,7 @@ void Sph_Bessel_Recursive::D2::cal_jlx_0( const int l_size, const size_t ix1_siz const double jlx0 = (0==l) ? 1.0 : 0.0; if( jlx[l].size()(1,jlx0)); + jlx[l].resize(ix1_size,std::vector(1,jlx0)); if( jlx[l][0].size() -using namespace std; +#include"stddef.h" class Sph_Bessel_Recursive { @@ -21,14 +21,14 @@ class Sph_Bessel_Recursive class Sph_Bessel_Recursive::D1 { public: - const vector> & cal_jlx( const int lmax, const size_t ix_size ); - const vector> & get_jlx()const{ return jlx; } + const std::vector> & cal_jlx( const int lmax, const size_t ix_size ); + const std::vector> & get_jlx()const{ return jlx; } void set_dx(const double dx_in); double get_dx()const{ return dx; } private: - vector> jlx; // jlx[l][x] + std::vector> jlx; // jlx[l][x] double dx; bool finish_set_dx = false; @@ -45,14 +45,14 @@ class Sph_Bessel_Recursive::D1 class Sph_Bessel_Recursive::D2 { public: - const vector>> & cal_jlx( const int lmax, const size_t ix1_size, const size_t ix2_size ); - const vector>> & get_jlx()const{ return jlx; } + const std::vector>> & cal_jlx( const int lmax, const size_t ix1_size, const size_t ix2_size ); + const std::vector>> & get_jlx()const{ return jlx; } void set_dx(const double dx_in); double get_dx()const{ return dx; } private: - vector>> jlx; // jlx[l][x1][x2] + std::vector>> jlx; // jlx[l][x1][x2] double dx; bool finish_set_dx = false; @@ -72,12 +72,12 @@ class Sph_Bessel_Recursive_Pool class D1 { public: - static vector sb_pool; + static std::vector sb_pool; }; class D2 { public: - static vector sb_pool; + static std::vector sb_pool; }; }; diff --git a/ABACUS.develop/source/src_global/vector3.h b/ABACUS.develop/source/src_global/vector3.h index a80c3d03b7..d321ad53e4 100644 --- a/ABACUS.develop/source/src_global/vector3.h +++ b/ABACUS.develop/source/src_global/vector3.h @@ -1,6 +1,3 @@ -//========================================================== -// -//========================================================== #ifndef VECTOR3_H #define VECTOR3_H @@ -42,20 +39,20 @@ class Vector3 void print(void)const ; // mohan add 2009-11-29 }; -template Vector3 operator+( const Vector3 &u, const Vector3 &v ) { return Vector3( u.x+v.x, u.y+v.y, u.z+v.z ); } -template Vector3 operator-( const Vector3 &u, const Vector3 &v ) { return Vector3( u.x-v.x, u.y-v.y, u.z-v.z ); } +template inline Vector3 operator+( const Vector3 &u, const Vector3 &v ) { return Vector3( u.x+v.x, u.y+v.y, u.z+v.z ); } +template inline Vector3 operator-( const Vector3 &u, const Vector3 &v ) { return Vector3( u.x-v.x, u.y-v.y, u.z-v.z ); } //u.v=(ux*vx)+(uy*vy)+(uz*vz) -template T operator*( const Vector3 &u, const Vector3 &v ) { return ( u.x*v.x + u.y*v.y + u.z*v.z ); } -template Vector3 operator*( const T &s, const Vector3 &u ) { return Vector3( u.x*s, u.y*s, u.z*s ); } -template Vector3 operator*( const Vector3 &u, const T &s ) { return Vector3( u.x*s, u.y*s, u.z*s ); } // mohan add 2009-5-10 -template Vector3 operator/( const Vector3 &u, const T &s ) { return Vector3( u.x/s, u.y/s, u.z/s ); } +template inline T operator*( const Vector3 &u, const Vector3 &v ) { return ( u.x*v.x + u.y*v.y + u.z*v.z ); } +template inline Vector3 operator*( const T &s, const Vector3 &u ) { return Vector3( u.x*s, u.y*s, u.z*s ); } +template inline Vector3 operator*( const Vector3 &u, const T &s ) { return Vector3( u.x*s, u.y*s, u.z*s ); } // mohan add 2009-5-10 +template inline Vector3 operator/( const Vector3 &u, const T &s ) { return Vector3( u.x/s, u.y/s, u.z/s ); } //u.v=(ux*vx)+(uy*vy)+(uz*vz) -template T dot ( const Vector3 &u, const Vector3 &v ) { return ( u.x*v.x + u.y*v.y + u.z*v.z ); } +template inline T dot ( const Vector3 &u, const Vector3 &v ) { return ( u.x*v.x + u.y*v.y + u.z*v.z ); } // | i j k | // | ux uy uz | // | vx vy vz | // u.v=(uy*vz-uz*vy)i+(-ux*vz+uz*vx)j+(ux*vy-uy*vx)k -template Vector3 operator^(const Vector3 &u,const Vector3 &v) +template inline Vector3 operator^(const Vector3 &u,const Vector3 &v) { return Vector3 ( u.y * v.z - u.z * v.y, -u.x * v.z + u.z * v.x, @@ -65,7 +62,7 @@ template Vector3 operator^(const Vector3 &u,const Vector3 &v) // | ux uy uz | // | vx vy vz | // u.v=(uy*vz-uz*vy)i+(-ux*vz+uz*vx)j+(ux*vy-uy*vzx)k -template Vector3 cross(const Vector3 &u,const Vector3 &v) +template inline Vector3 cross(const Vector3 &u,const Vector3 &v) { return Vector3 ( u.y * v.z - u.z * v.y, -u.x * v.z + u.z * v.x, @@ -80,9 +77,9 @@ template Vector3 cross(const Vector3 &u,const Vector3 &v) //} //whether m1 != m2 -template bool operator !=(const Vector3 &u, const Vector3 &v){ return !(u == v); } +template inline bool operator !=(const Vector3 &u, const Vector3 &v){ return !(u == v); } //whether u == v -template bool operator ==(const Vector3 &u, const Vector3 &v) +template inline bool operator ==(const Vector3 &u, const Vector3 &v) { if(u.x == v.x && u.y == v.y && u.z == v.z) return true; diff --git a/ABACUS.develop/source/src_global/ylm.cpp b/ABACUS.develop/source/src_global/ylm.cpp index 1b0c2b7088..e1284e9c4b 100644 --- a/ABACUS.develop/source/src_global/ylm.cpp +++ b/ABACUS.develop/source/src_global/ylm.cpp @@ -1045,7 +1045,7 @@ void Ylm::grad_rl_sph_harm return; } -void Ylm::set_coefficients () +void Ylm::set_coefficients(void) { Ylm::ylmcoef[0] = 1.0 / sqrt(FOUR_PI); Ylm::ylmcoef[1] = sqrt (3.0 / FOUR_PI); @@ -1086,6 +1086,7 @@ void Ylm::set_coefficients () return; } + void Ylm::test1 (void) { Vector3 R (20.0, 0.0, 0.0); @@ -1121,6 +1122,7 @@ void Ylm::test1 (void) return; } + void Ylm::test2 (void) { Vector3 R (0.1,-0.2,0.5); @@ -1515,7 +1517,8 @@ void Ylm::rlylm return; } -void Ylm::test() + +void Ylm::test(void) { Vector3 R(0.0, 0.0, 1.0); @@ -1609,6 +1612,7 @@ void Ylm::test() return; } + void Ylm::ZEROS(double u[], const int& n) { for(int i = 0; i < n; i++) @@ -1618,6 +1622,7 @@ void Ylm::ZEROS(double u[], const int& n) return; } + //========================================================== // MEMBER FUNCTION : // NAME : Fact ( n! ) @@ -1637,6 +1642,7 @@ long double Ylm::Fact(const int n) return f; } + int Ylm::Semi_Fact(const int n) { int semif = 1; @@ -1647,10 +1653,10 @@ int Ylm::Semi_Fact(const int n) return semif; } + double Ylm::sgn(const double x) { if(x < 0.0) return -1.0; if(x > 0.0) return 1.0; return 0.0; } - diff --git a/ABACUS.develop/source/src_io/bessel_basis.cpp b/ABACUS.develop/source/src_io/bessel_basis.cpp index 47f7a40d8e..07134ef02c 100644 --- a/ABACUS.develop/source/src_io/bessel_basis.cpp +++ b/ABACUS.develop/source/src_io/bessel_basis.cpp @@ -1,6 +1,7 @@ #include "bessel_basis.h" #include "../src_pw/global.h" #include "../src_parallel/parallel_common.h" +#include "../src_global/math_integral.h" Bessel_Basis::Bessel_Basis() { @@ -260,8 +261,8 @@ void Bessel_Basis::init_TableOne( //caoyu add 2021-3-10 //=========output .orb format============= - ofs << setiosflags(ios::right) << setw(20) << "L" << setw(20) << "N" << endl; - ofs << setiosflags(ios::right) << setw(20) << l << setw(20) << ie << endl; + ofs << setiosflags(ios::right) << setw(20) << "Type"<< setw(20) << "L" << setw(20) << "N" << endl; + ofs << setiosflags(ios::right) << setw(20) << "0"<< setw(20) << l << setw(20) << ie << endl; for (int ir = 0; ir < rmesh; ir++) { ofs << setiosflags(ios::scientific) @@ -306,7 +307,7 @@ void Bessel_Basis::init_TableOne( } // make table value - Mathzone::Simpson_Integral(rmesh, function, rab, this->TableOne(l, ie, ik) ); + Integral::Simpson_Integral(rmesh, function, rab, this->TableOne(l, ie, ik) ); } }// end ie diff --git a/ABACUS.develop/source/src_io/cal_r_overlap_R.cpp b/ABACUS.develop/source/src_io/cal_r_overlap_R.cpp index ff803ecd56..31d94aa6d1 100644 --- a/ABACUS.develop/source/src_io/cal_r_overlap_R.cpp +++ b/ABACUS.develop/source/src_io/cal_r_overlap_R.cpp @@ -61,7 +61,7 @@ void cal_r_overlap_R::init() ORB.get_dR(),// delta R, for making radial table ORB.get_dk()); // delta k, for integration in k space - MOT.init_Table_Spherical_Bessel (2, 3, Lmax_used, Lmax); + MOT.init_Table_Spherical_Bessel (2, 3, Lmax_used, Lmax, Exx_Abfs::Lmax); Ylm::set_coefficients(); diff --git a/ABACUS.develop/source/src_io/energy_dos.cpp b/ABACUS.develop/source/src_io/energy_dos.cpp index 4f54e904cf..101a00c8ab 100644 --- a/ABACUS.develop/source/src_io/energy_dos.cpp +++ b/ABACUS.develop/source/src_io/energy_dos.cpp @@ -326,8 +326,22 @@ void energy::perform_dos(void) atom_arrange::set_sr_NL(); atom_arrange::search( SEARCH_RADIUS );//qifeng-2019-01-21 - // mohan update 2021-02-10 - hm.orb_con.set_orb_tables(); + // mohan update 2021-04-16 + hm.orb_con.set_orb_tables( + UOT, + ORB, + ucell.ntype, + ucell.lmax, + INPUT.lcao_ecut, + INPUT.lcao_dk, + INPUT.lcao_dr, + INPUT.lcao_rmax, + ucell.lat0, + INPUT.out_descriptor, + INPUT.out_r_matrix, + Exx_Abfs::Lmax, + MY_RANK); + LM.allocate_HS_R(LNNR.nnr); LM.zeros_HSR('S', LNNR.nnr); UHM.genH.calculate_S_no(); @@ -409,7 +423,7 @@ void energy::perform_dos(void) atom_arrange::delete_vector( SEARCH_RADIUS ); #endif // mohan update 2021-02-10 - hm.orb_con.clear_after_ions(); + hm.orb_con.clear_after_ions(UOT, ORB, INPUT.out_descriptor); }//else MPI_Reduce(pdosk[is].c, pdos[is].c , NUM , MPI_DOUBLE , MPI_SUM, 0, MPI_COMM_WORLD); diff --git a/ABACUS.develop/source/src_io/mulliken_charge.cpp b/ABACUS.develop/source/src_io/mulliken_charge.cpp index a2b3fd15bf..64448b4144 100644 --- a/ABACUS.develop/source/src_io/mulliken_charge.cpp +++ b/ABACUS.develop/source/src_io/mulliken_charge.cpp @@ -166,7 +166,25 @@ void Mulliken_Charge::cal_mulliken(void) mud[0].create(ParaO.ncol,ParaO.nrow); atom_arrange::set_sr_NL(); atom_arrange::search( SEARCH_RADIUS );//qifeng-2019-01-21 - hm.orb_con.set_orb_tables(); + + // 2021-04-16 + hm.orb_con.set_orb_tables( + UOT, + ORB, + ucell.ntype, + ucell.lmax, + INPUT.lcao_ecut, + INPUT.lcao_dk, + INPUT.lcao_dr, + INPUT.lcao_rmax, + ucell.lat0, + INPUT.out_descriptor, + INPUT.out_r_matrix, + Exx_Abfs::Lmax, + MY_RANK); + + + LM.allocate_HS_R(LNNR.nnr); LM.zeros_HSR('S', LNNR.nnr); UHM.genH.calculate_S_no(); @@ -224,7 +242,7 @@ void Mulliken_Charge::cal_mulliken(void) #ifdef __MPI atom_arrange::delete_vector( SEARCH_RADIUS ); #endif - hm.orb_con.clear_after_ions(); + hm.orb_con.clear_after_ions(UOT, ORB, INPUT.out_descriptor); }//else MPI_Reduce(MecMulP[is], DecMulP[is] , NLOCAL , MPI_DOUBLE , MPI_SUM, 0, MPI_COMM_WORLD); diff --git a/ABACUS.develop/source/src_io/read_atoms.cpp b/ABACUS.develop/source/src_io/read_atoms.cpp index 3e8f51bf46..f112febe8e 100644 --- a/ABACUS.develop/source/src_io/read_atoms.cpp +++ b/ABACUS.develop/source/src_io/read_atoms.cpp @@ -32,6 +32,12 @@ void UnitCell_pseudo::read_atom_species(ifstream &ifa) << setw(12) << atom_mass[i] << setw(18) << pseudo_fn[i]; } + + // Peize Lin test for bsse 2021.04.07 + const string bsse_label = "empty"; + this->atoms[i].flag_empty_element = + (search( atom_label[i].begin(), atom_label[i].end(), bsse_label.begin(), bsse_label.end() ) != atom_label[i].end()) + ? true : false; } } @@ -71,6 +77,10 @@ void UnitCell_pseudo::read_atom_species(ifstream &ifa) } } + // caoyu add 2021-03-16 + if (SCAN_BEGIN(ifa, "NUMERICAL_DESCRIPTOR")) { + ifa >> ORB.descriptor_file; + } } // Peize Lin add 2016-09-23 @@ -175,7 +185,7 @@ bool UnitCell_pseudo::read_atom_positions(ifstream &ifpos) ofs_warning << " Cartesian_angstrom_center_xz" << endl; ofs_warning << " Cartesian_angstrom_center_yz" << endl; ofs_warning << " Cartesian_angstrom_center_xyz" << endl; - return 0; + return 0; // means something wrong } Vector3 v; @@ -201,7 +211,9 @@ bool UnitCell_pseudo::read_atom_positions(ifstream &ifpos) for(int it2=0; it2atoms[it].label == this->atom_label[it] ) - found = true; + { + found = true; + } } if(!found) { @@ -252,146 +264,110 @@ bool UnitCell_pseudo::read_atom_positions(ifstream &ifpos) // int atoms[it].nwl // int* atoms[it].l_nchi; //=========================================== - /*READ_VALUE(ifpos, this->atoms[it].nwl); - assert(this->atoms[it].nwl<10); - OUT(ofs_running,"L max for local orbitals",atoms[it].nwl); - - delete[] this->atoms[it].l_nchi; - this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1]; - this->atoms[it].nw = 0; - for(int L=0; Latoms[it].l_nchi; + this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1]; + this->atoms[it].nw = 0; + int L =0; + + while (ifs.good()) + { + ifs >> word; + if (strcmp("Lmax", word) == 0) + { + READ_VALUE(ifs, this->atoms[it].nwl); + } + assert(this->atoms[it].nwl<10); + + if (strcmp("Cutoff(a.u.)", word) == 0) // pengfei Li 16-2-29 + { + READ_VALUE(ifs, this->atoms[it].Rcut); + } + + if (strcmp("Sorbital-->", word) == 0) + { + READ_VALUE(ifs, this->atoms[it].l_nchi[L]); + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + L++; + } + if (strcmp("Porbital-->", word) == 0) + { + READ_VALUE(ifs, this->atoms[it].l_nchi[L]); + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + L++; + } + if (strcmp("Dorbital-->", word) == 0) + { + READ_VALUE(ifs, this->atoms[it].l_nchi[L]); + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + L++; + } + if (strcmp("Forbital-->", word) == 0) + { + READ_VALUE(ifs, this->atoms[it].l_nchi[L]); + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + L++; + } + if (strcmp("Gorbital-->", word) == 0) + { + READ_VALUE(ifs, this->atoms[it].l_nchi[L]); + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + L++; + } + } + ifs.close(); + } + else { - READ_VALUE(ifpos, this->atoms[it].l_nchi[L]); + delete[] this->atoms[it].l_nchi; + this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1]; + this->atoms[it].nw = 0; - // calculate the number of local basis(3D) - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - }*/ - if (BASIS_TYPE == "lcao" || BASIS_TYPE == "lcao_in_pw") - { - ifstream ifs(ORB.orbital_file[it].c_str(), ios::in); // pengfei 2014-10-13 - if (!ifs) - { - cout << " Can't find the ORBITAL file." << endl; - } - - char word[80]; - delete[] this->atoms[it].l_nchi; - this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1]; - this->atoms[it].nw = 0; - int L =0; - - while (ifs.good()) - { - ifs >> word; - if (strcmp("Lmax", word) == 0) - { - READ_VALUE(ifs, this->atoms[it].nwl); - } - assert(this->atoms[it].nwl<10); - - if (strcmp("Cutoff(a.u.)", word) == 0) // pengfei Li 16-2-29 - { - READ_VALUE(ifs, this->atoms[it].Rcut); - } - - //cout << "atoms[it].nwl = "<", word) == 0) - { - READ_VALUE(ifs, this->atoms[it].l_nchi[L]); - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - L++; - } - if (strcmp("Porbital-->", word) == 0) - { - READ_VALUE(ifs, this->atoms[it].l_nchi[L]); - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - L++; - } - if (strcmp("Dorbital-->", word) == 0) - { - READ_VALUE(ifs, this->atoms[it].l_nchi[L]); - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - L++; - } - if (strcmp("Forbital-->", word) == 0) - { - READ_VALUE(ifs, this->atoms[it].l_nchi[L]); - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - L++; - } - if (strcmp("Gorbital-->", word) == 0) - { - READ_VALUE(ifs, this->atoms[it].l_nchi[L]); - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - L++; - } - //cout <<" atoms[it].nw = "<atoms[it].l_nchi; - this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1]; - this->atoms[it].nw = 0; - - this->atoms[it].nwl = 2; - //cout << INPUT.lmaxmax << endl; - if ( INPUT.lmaxmax != 2 ) - { - this->atoms[it].nwl = INPUT.lmaxmax; - } - for(int L=0; Latoms[it].l_nchi[L] = 1; - // calculate the number of local basis(3D) - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - } - - /* this->atoms[it].l_nchi[0] = 1; - this->atoms[it].nw += (2*0 + 1) * this->atoms[it].l_nchi[0]; - // stringstream s0; - // s0 << "L=" << 0 << ", number of zeta"; - // OUT(ofs_running,s0.str(),atoms[it].l_nchi[0]); - - this->atoms[it].l_nchi[1] = 1; - this->atoms[it].nw += (2*1 + 1) * this->atoms[it].l_nchi[1]; - // stringstream s1; - // s1 << "L=" << 1 << ", number of zeta"; - // OUT(ofs_running,s1.str(),atoms[it].l_nchi[1]); - - this->atoms[it].l_nchi[2] = 1; - this->atoms[it].nw += (2*2 + 1) * this->atoms[it].l_nchi[2];*/ - // stringstream s2; - // s2 << "L=" << 2 << ", number of zeta"; - // OUT(ofs_running,s2.str(),atoms[it].l_nchi[2]);*/ - - } + this->atoms[it].nwl = 2; + //cout << INPUT.lmaxmax << endl; + if ( INPUT.lmaxmax != 2 ) + { + this->atoms[it].nwl = INPUT.lmaxmax; + } + for(int L=0; Latoms[it].l_nchi[L] = 1; + // calculate the number of local basis(3D) + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + } + } // end basis type //OUT(ofs_running,"Total number of local orbitals",atoms[it].nw); diff --git a/ABACUS.develop/source/src_io/read_pseudopot.cpp b/ABACUS.develop/source/src_io/read_cell_pseudopots.cpp similarity index 65% rename from ABACUS.develop/source/src_io/read_pseudopot.cpp rename to ABACUS.develop/source/src_io/read_cell_pseudopots.cpp index 99d3e4cbd1..88db649f47 100644 --- a/ABACUS.develop/source/src_io/read_pseudopot.cpp +++ b/ABACUS.develop/source/src_io/read_cell_pseudopots.cpp @@ -7,40 +7,37 @@ //========================================================== // Read pseudopotential according to the dir //========================================================== -void UnitCell_pseudo::read_pseudopot(const string &pp_dir) +void UnitCell_pseudo::read_cell_pseudopots(const string &pp_dir) { - if(test_pseudo_cell) TITLE("UnitCell_pseudo","read_pseudopot"); -//---------------------------------------------------------- -// EXPLAIN : setup reading log for pseudopot_upf -//---------------------------------------------------------- + TITLE("UnitCell_pseudo","read_cell_pseudopots"); + // setup reading log for pseudopot_upf stringstream ss; ss << global_out_dir << "atom_pseudo.log"; -// ofstream ofs; - -// if(MY_RANK==0) -// { -// ofs.open( ss.str().c_str(), ios::out); -// } - -//---------------------------------------------------------- -// EXPLAIN : Read in the atomic pseudo potential -//---------------------------------------------------------- + // Read in the atomic pseudo potentials string pp_address; for (int i = 0;i < ntype;i++) { Pseudopot_upf upf; // mohan update 2010-09-12 - int error = 0, error_ap = 0; + int error = 0; + int error_ap = 0; if(MY_RANK==0) { pp_address = pp_dir + this->pseudo_fn[i]; - //error = upf.read_pseudo_upf( pp_address ); xiaohui modify 2013-06-23 error = upf.init_pseudo_reader( pp_address ); //xiaohui add 2013-06-23 - //average pseudopotential if needed - error_ap = upf.average_p(); //added by zhengdy 2020-10-20 + + if(error==0) // mohan add 2021-04-16 + { + if(this->atoms[i].flag_empty_element) // Peize Lin add for bsse 2021.04.07 + { + upf.set_empty_element(); + } + //average pseudopotential if needed + error_ap = upf.average_p(); //added by zhengdy 2020-10-20 + } } #ifdef __MPI @@ -48,23 +45,25 @@ void UnitCell_pseudo::read_pseudopot(const string &pp_dir) Parallel_Common::bcast_int(error_ap); #endif - if(error_ap) WARNING_QUIT("UnitCell_pseudo::read_pseudopot","error when average the pseudopotential."); + if(error_ap) + { + WARNING_QUIT("UnitCell_pseudo::read_pseudopot","error when average the pseudopotential."); + } if(error==1) { cout << " Pseudopotential directory now is : " << pp_address << endl; ofs_warning << " Pseudopotential directory now is : " << pp_address << endl; - WARNING_QUIT("UnitCell_pseudo::read_pseudopot","Couldn't find pseudopotential file."); + WARNING_QUIT("read_pseudopot","Couldn't find pseudopotential file."); } else if(error==2) { - WARNING_QUIT("UnitCell_pseudo::read_pseudopot","Something in pseudopotential not match."); + WARNING_QUIT("read_pseudopot","Pseudopotential data do not match."); } else if(error==3) { - WARNING_QUIT("UnitCell_pseudo::read_pseudopot","Please check the reference states in pseudopotential .vwr file.\n Also the norm of the read in pseudo wave functions\n explicitly please check S, P and D channels.\n If the norm of the wave function is \n unreasonable large (should be near 1.0), ABACUS would quit. \n The solution is to turn off the wave functions \n and the corresponding non-local projectors together\n in .vwr pseudopotential file."); + WARNING_QUIT("read_pseudopot","Check the reference states in pseudopotential .vwr file.\n Also the norm of the read in pseudo wave functions\n explicitly please check S, P and D channels.\n If the norm of the wave function is \n unreasonable large (should be near 1.0), ABACUS would quit. \n The solution is to turn off the wave functions \n and the corresponding non-local projectors together\n in .vwr pseudopotential file."); } -// OUT(ofs_running,"PP_ERRROR",error); //xiaohui add 2015-03-24 #ifdef __MPI @@ -79,7 +78,7 @@ void UnitCell_pseudo::read_pseudopot(const string &pp_dir) if(MY_RANK==0) { // upf.print_pseudo_upf( ofs ); - atoms[i].set_pseudo_us( upf ); + atoms[i].set_pseudo_nc( upf ); ofs_running << "\n Read in pseudopotential file is " << pseudo_fn[i] << endl; OUT(ofs_running,"pseudopotential type",atoms[i].pp_type); diff --git a/ABACUS.develop/source/src_io/read_pp.cpp b/ABACUS.develop/source/src_io/read_pp.cpp new file mode 100644 index 0000000000..aece76274f --- /dev/null +++ b/ABACUS.develop/source/src_io/read_pp.cpp @@ -0,0 +1,308 @@ +#include "../src_io/output.h" +#include "read_pp.h" +#include +#include +#include +#include +#include +#include // Peize Lin fix bug about strcpy 2016-08-02 + + +using namespace std; + +Pseudopot_upf::Pseudopot_upf() +{ + this->els = new string[1]; + this->lchi = new int[1]; + this->oc = new double[1]; + + this->r = new double[1]; + this->rab = new double[1]; + this->vloc = new double[1]; + + this->kkbeta = new int[1]; + this->lll = new int[1]; + + this->rho_at = new double[1]; + this->rho_atc = new double[1]; + + this->nn = new int[1];//zhengdy-soc + this->jchi = new double[1]; + this->jjj = new double[1]; + + functional_error = 0;//xiaohui add 2015-03-24 +} + +Pseudopot_upf::~Pseudopot_upf() +{ + delete [] els; + delete [] lchi; + delete [] oc; + + delete [] r; //mesh_1 + delete [] rab; //mesh_2 + delete [] vloc; //local_1 + + delete [] kkbeta; // nl_1 + delete [] lll; // nl_2 + + delete [] rho_at;// psrhoatom_1 + delete [] rho_atc; + + delete [] nn; + delete [] jjj; + delete [] jchi; +} + +int Pseudopot_upf::init_pseudo_reader(const string &fn) +{ + TITLE("Pseudopot_upf","init"); + // First check if this pseudo-potential has spin-orbit information + ifstream ifs(fn.c_str(), ios::in); + + // can't find the file. + if (!ifs) + { + return 1; + } + + if(global_pseudo_type=="auto") //zws + { + set_pseudo_type(fn); + } + + // read in the .UPF type of pseudopotentials + if(global_pseudo_type=="upf") + { + int info = read_pseudo_upf(ifs); + return info; + } + // read in the .vwr type of pseudopotentials + else if(global_pseudo_type=="vwr") + { + int info = read_pseudo_vwr(ifs); + return info; + } + else if(global_pseudo_type=="upf201") + { + int info = read_pseudo_upf201(ifs); + return info; + } + + return 0; +} + + +//---------------------------------------------------------- +// setting the type of the pseudopotential file +//---------------------------------------------------------- +int Pseudopot_upf::set_pseudo_type(const string &fn) //zws add +{ + ifstream pptype_ifs(fn.c_str(), ios::in); + string dummy; + string strversion; + + if (pptype_ifs.good()) + { + getline(pptype_ifs,dummy); + + stringstream wdsstream(dummy); + getline(wdsstream,strversion,'"'); + getline(wdsstream,strversion,'"'); + + if ( trim(strversion) == "2.0.1" ) + { + global_pseudo_type = "upf201"; + } + else + { + global_pseudo_type = "upf"; + } + } + return 0; +} + +string& Pseudopot_upf::trim(string &in_str) +{ + static const string deltri = " \t" ; // delete tab or space + string::size_type position = in_str.find_first_of(deltri, position); + if (position == string::npos) + { + return in_str; + } + return trim(in_str.erase(position, 1) ); +} + +string Pseudopot_upf::trimend(string &in_str) +{ + const string &deltri =" \t" ; + string::size_type position = in_str.find_last_not_of(deltri)+1; + string tmpstr=in_str.erase(position); + return tmpstr.erase(0,tmpstr.find_first_not_of(deltri)); +} //zws + + +int Pseudopot_upf::average_p(void) +{ + int error = 0; + if(!this->has_so && LSPINORB) + { + error++; + cout<<"warning_quit! no soc upf used for lspinorb calculation, error!"<has_so || LSPINORB) + { + return error; + } + + int new_nbeta = 0; //calculate the new nbeta + for(int nb=0; nb< this->nbeta; nb++) + { + new_nbeta++; + if(this->lll[nb] != 0 && abs(this->jjj[nb] - this->lll[nb] - 0.5) < 1e-6) //two J = l +- 0.5 average to one + { + new_nbeta--; + } + } + + this->nbeta = new_nbeta; + matrix dion_new; + dion_new.create(this->nbeta, this->nbeta); + + int old_nbeta=-1; + for(int nb=0; nbnbeta; nb++) + { + old_nbeta++; + int l = this->lll[old_nbeta]; + int ind=0, ind1=0; + if(l != 0) + { + if(abs(this->jjj[old_nbeta] - this->lll[old_nbeta] + 0.5) < 1e-6) + { + if(abs(this->jjj[old_nbeta+1]-this->lll[old_nbeta+1]-0.5)>1e-6) + WARNING_QUIT("average_p", "error beta function 1 !"); + ind = old_nbeta +1; + ind1 = old_nbeta; + } + else + { + if(abs(this->jjj[old_nbeta+1]-this->lll[old_nbeta+1]+0.5)>1e-6) + WARNING_QUIT("average_p", "error beta function 2 !"); + ind = old_nbeta; + ind1 = old_nbeta +1; + } + double vion1 = ((l+1.0) * this->dion(ind,ind) + l * this->dion(ind1,ind1)) / (2.0*l+1.0); + //average beta (betar) + for(int ir = 0; irmesh;ir++) + { + this->beta(nb, ir) = 1.0 / (2.0 * l + 1.0) * + ( (l + 1.0) * sqrt(this->dion(ind,ind) / vion1) * + this->beta(ind, ir) + + l * sqrt(this->dion(ind1,ind1) / vion1) * + this->beta(ind1, ir) ) ; + } + //average the dion matrix + this->dion(nb, nb) = vion1; + old_nbeta++; + } + else + { + for(int ir = 0; irmesh;ir++) + this->beta(nb, ir) = this->beta(old_nbeta, ir); + this->dion(nb, nb) = this->dion(old_nbeta, old_nbeta); + } + this->lll[nb] = this->lll[old_nbeta]; //reset the lll index, ignore jjj index + } + + //store the old dion and then recreate dion + for(int i=0;inbeta; i++) + { + for(int j=0;jnbeta;j++) + { + dion_new(i,j) = this->dion(i,j); + } + } + + this->dion = dion_new; +// this->dion.create(this->nbeta, this->nbeta); +// for(int i=0;inbeta; i++) +// for(int j=0;jnbeta;j++) +// this->dion(i,j) = dion_new(i,j); + + int new_nwfc = 0; + for(int nb=0; nbnwfc; nb++) + { + new_nwfc++; + if(this->lchi[nb] != 0 && abs(this->jchi[nb] - this->lchi[nb] - 0.5)<1e-6) + { + new_nwfc--; + } + } + + this->nwfc = new_nwfc; + int old_nwfc=0; + for(int nb=0; nbnwfc; nb++) + { + old_nwfc++; + int l = this->lchi[old_nwfc]; + int ind=0, ind1=0; + if(l!=0) + { + if(abs(this->jchi[old_nwfc] - this->lchi[old_nwfc] + 0.5) < 1e-6) + { + if(abs(this->jchi[old_nwfc+1]-this->lchi[old_nwfc+1]-0.5)>1e-6) + {error++; cout<<"warning_quit! error chi function 1 !"<jchi[old_nwfc+1]-this->lchi[old_nwfc+1]+0.5)>1e-6) + {error++; cout<<"warning_quit! error chi function 2 !"<mesh;ir++) + { + this->chi(nb, ir) = 1.0 / (2.0 * l + 1.0) * + ( (l+1.0)*this->chi(ind,ir) + (l*this->chi(ind1,ir)) ); + old_nwfc++; + } + } + else{ + for(int ir = 0; irmesh;ir++) + this->chi(nb, ir) = this->chi(old_nwfc, ir); + } + this->lchi[nb] = this->lchi[old_nwfc]; //reset lchi index + } + this->has_so = 0; + return error; +} + +// Peize Lin add for bsse 2021.04.07 +void Pseudopot_upf::set_empty_element(void) +{ + this->zp = 0; + for(int ir=0; irvloc[ir] = 0; + } + for(int i=0; idion(i,j) = 0; + } + } + for(int ir=0; irrho_at[ir] = 0; + } + return; +} diff --git a/ABACUS.develop/source/src_pw/pseudopot_upf.h b/ABACUS.develop/source/src_io/read_pp.h similarity index 76% rename from ABACUS.develop/source/src_pw/pseudopot_upf.h rename to ABACUS.develop/source/src_io/read_pp.h index 2d24d4f749..eae8225aa1 100644 --- a/ABACUS.develop/source/src_pw/pseudopot_upf.h +++ b/ABACUS.develop/source/src_io/read_pp.h @@ -1,12 +1,7 @@ -//========================================================== -// Author: Lixin He,mohan -// DATE : 2009-02-26 -//========================================================== -/* pseudopot_upf.h */ #ifndef PSEUDOPOT_UPF_H #define PSEUDOPOT_UPF_H -#include "tools.h" +#include "src_pw/tools.h" class Pseudopot_upf { @@ -64,18 +59,12 @@ class Pseudopot_upf double *jjj; // jjj(nbeta) j=l+1/2 or l-1/2 of beta int nd; // nl_5 // Number of nonzero Dij -// int nqf; // nl_6 // Number of expansion coefficients for q_{ij} (may be zero) -// int nqlc; // nl_7 // 2 * lmax + 1 -// double *rinner; // nl_8 // rinner(0:2*lmax) : for r < rinner(i) Q functions are pseudized - //(not read if nqf=0) -// matrix qqq; // nl_9 // qqq(nbeta,nbeta):Q_{ij} = \int q_{ij}(r) dr -// realArray qfunc; // nl_10 // qfunc(mesh,nbeta,nbeta):q_{ij}(r) for r > rinner(i) -// realArray qfcoef; // nl_11 // qfcoef(nqf,0:2*lmax,nbeta,nbeta):expansion coefficients of q_{ij}(r) for r < rinner(i) - //(not read if nqf=0) // the followings are for the vwr format int spd_loc; - int iTB_s, iTB_p, iTB_d; + int iTB_s; + int iTB_p; + int iTB_d; double* vs;// local pseudopotential for s, unit is Hartree double* vp;// local pseudopotential for p double* vd;// local pseudopotential for d @@ -89,6 +78,7 @@ class Pseudopot_upf bool functional_error;//xiaohui add 2015-03-24 int average_p(); //zhengdy add 2020-10-20 + void set_empty_element(); // Peize Lin add for bsse 2022.04.07 private: @@ -98,7 +88,7 @@ class Pseudopot_upf int read_pseudo_upf(ifstream &ifs); int read_pseudo_vwr(ifstream &ifs); - int read_pseudo_upf201(ifstream &ifs); + int read_pseudo_upf201(ifstream &ifs); void read_pseudo_header(ifstream &ifs); void read_pseudo_mesh(ifstream &ifs); void read_pseudo_nlcc(ifstream &ifs); @@ -108,10 +98,10 @@ class Pseudopot_upf void read_pseudo_rhoatom(ifstream &ifs); void read_pseudo_addinfo(ifstream &ifs); void read_pseudo_so(ifstream &ifs); - //string get_string( char ss[]); - //int get_int( char ss[]); - //double get_double( char ss[]); - void get_char( string ss); + //string get_string( char ss[]); + //int get_int( char ss[]); + //double get_double( char ss[]); + void get_char( string ss); }; #endif //pseudopot_upf class diff --git a/ABACUS.develop/source/src_io/read_pp_upf100.cpp b/ABACUS.develop/source/src_io/read_pp_upf100.cpp new file mode 100644 index 0000000000..68a76fa9f6 --- /dev/null +++ b/ABACUS.develop/source/src_io/read_pp_upf100.cpp @@ -0,0 +1,482 @@ +#include "read_pp.h" + +// read pseudopot_upf potential "upf" in the Unified +// Pseudopot_upfpotential Format +int Pseudopot_upf::read_pseudo_upf(ifstream &ifs) +{ + string dummy; + int ierr = 0; + this->has_so = false; + + //addinfo_loop + ifs.rdstate(); + + while (ifs.good()) + { + ifs >> dummy; + if(dummy=="") + { + ierr = 1; + break; + } + ifs.rdstate(); + } + + if (ierr == 1) + { + has_so = true; + } + + // Search for Header + // This version doesn't use the new routine SCAN_BEGIN + // because this search must set extra flags for + // compatibility with other pp format reading + + ierr = 0; + + ifs.clear(); + ifs.seekg(0); + ifs.rdstate(); + + // header_loop: + while (ifs.good()) + { + ifs >> dummy; + if(dummy=="") + { + ierr = 1; + //--------------------- + // call member function + //--------------------- + read_pseudo_header(ifs); + SCAN_END(ifs, ""); + break; + } + } + + if (ierr == 0) + { + // 2: something in pseudopotential file not match. + return 2; + } + + // Search for mesh information + if ( SCAN_BEGIN(ifs, "") ) + { + //--------------------- + // call member function + //--------------------- + read_pseudo_mesh(ifs); + SCAN_END(ifs, ""); + } + + // If present, search for nlcc + if (this->nlcc) + { + SCAN_BEGIN(ifs, ""); + //--------------------- + // call member function + //--------------------- + read_pseudo_nlcc(ifs); + SCAN_END(ifs, ""); + } + + // Search for Local potential + SCAN_BEGIN(ifs, ""); + //--------------------- + // call member function + //--------------------- + read_pseudo_local(ifs); + SCAN_END(ifs, ""); + + // Search for Nonlocal potential + SCAN_BEGIN(ifs, ""); + //--------------------- + // call member function + //--------------------- + read_pseudo_nl(ifs); + SCAN_END(ifs, ""); + + // Search for atomic wavefunctions + SCAN_BEGIN(ifs, ""); + //--------------------- + // call member function + //--------------------- + read_pseudo_pswfc(ifs); + SCAN_END(ifs, ""); + + // Search for atomic charge + SCAN_BEGIN(ifs, ""); + //--------------------- + // call member function + //--------------------- + read_pseudo_rhoatom(ifs); + SCAN_END(ifs, ""); + + // Search for add_info + if (has_so) + { + SCAN_BEGIN (ifs,"");//added by zhengdy-soc + //--------------------- + // call member function + //--------------------- + read_pseudo_so (ifs); + SCAN_END (ifs,""); + } + + ifs.clear(); + ifs.seekg(0); + + // return 0: read in sucessfully. + return 0; +}// end subroutine read_pseudopot_upf + + +void Pseudopot_upf::read_pseudo_header(ifstream &ifs) +{ + READ_VALUE(ifs, this->nv);// Version number + READ_VALUE(ifs, this->psd);// Element label + + // Type of pseudo : NC or US + READ_VALUE(ifs, this->pp_type); + if(pp_type=="US") + { + this->tvanp = true; + } + else if(pp_type=="NC") + { + this->tvanp = false; + } + else + { + // A bug here!!! can't quit together. + cout << " pp_type=" << pp_type << endl; + WARNING_QUIT("Pseudopot_upf::read_pseudo_header","unknown pseudo type"); + } + + // If use nlcc + string nlc; + READ_VALUE(ifs, nlc); + + if (nlc == "T") + { + this->nlcc = true; + } + else + { + this->nlcc = false; + } + + // mohan modify 2009-12-15 + ifs >> dft[0] >> dft[1] >> dft[2]; + READ_VALUE(ifs, this->dft[3]); + + // dft functional enforced to modify + // mohan add 2010-07-15 + if(DFT_FUNCTIONAL!="none") + { + /*xiaohui modify 2015-03-24 + dft[0] = DFT_FUNCTIONAL; + dft[1] = DFT_FUNCTIONAL; + dft[2] = DFT_FUNCTIONAL; + dft[3] = DFT_FUNCTIONAL; + xiaohui modify 2015-03-24*/ + + //xiaohui add 2015-03-23 + string dft_functional; + if(dft[1] == "PZ") + { + dft_functional = "lda"; + } + else if(dft[1] == "PW") + { + dft_functional = "pbe"; + } + + if(dft_functional != DFT_FUNCTIONAL) + { + functional_error = 1; + + cout << " dft_functional readin is: " << DFT_FUNCTIONAL << endl; + cout << " dft_functional in pseudopot file is: " << dft_functional << endl; + ofs_warning << " dft_functional readin is: " << DFT_FUNCTIONAL << endl; + ofs_warning << " dft_functional in pseudopot file is: " << dft_functional << endl; + //WARNING_QUIT("Pseudopot_upf::read_pseudo_header","input xc functional does not match that in pseudopot file"); + } + } + + READ_VALUE(ifs, this->zp); + READ_VALUE(ifs, this->etotps); + + ifs >> this->ecutwfc >> this->ecutrho; + ifs.ignore(75, '\n'); + + READ_VALUE(ifs, this->lmax); + READ_VALUE(ifs, this->mesh); + + ifs >> this->nwfc >> this->nbeta ; + ifs.ignore(75, '\n'); + ifs.ignore(75, '\n'); + + delete[] els; + delete[] lchi; + delete[] oc; + this->els = new string[nwfc]; + this->lchi = new int[nwfc]; + this->oc = new double[nwfc]; + + ZEROS(lchi, nwfc); // angular momentum of each orbital + ZEROS(oc, nwfc);//occupation of each orbital + + for(int i=0;i> els[i] >> this->lchi[i] >> this->oc[i]; + } + return; +} + +void Pseudopot_upf::read_pseudo_mesh(ifstream &ifs) +{ + assert(mesh>0); + + delete[] r; + delete[] rab; + this->r = new double[mesh]; + this->rab = new double[mesh]; + ZEROS(r,mesh); + ZEROS(rab,mesh); + + int ir = 0; + + if( SCAN_BEGIN(ifs, "", false) ) + { + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->r[ir]; + } + SCAN_END(ifs, ""); + } + + if( SCAN_BEGIN(ifs, "", false) ) + { + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->rab[ir]; + } + SCAN_END(ifs, ""); + } + return; +} + +void Pseudopot_upf::read_pseudo_nlcc(ifstream &ifs) +{ + assert(mesh>0); + delete[] rho_atc; + this->rho_atc = new double[mesh]; + ZEROS(rho_atc, mesh); + for (int ir = 0;ir < mesh;ir++) + { + ifs >> this->rho_atc[ir]; + } + return; +} + +void Pseudopot_upf::read_pseudo_local(ifstream &ifs) +{ + assert(mesh>0); + delete[] vloc; + this->vloc = new double[mesh]; + ZEROS(vloc, mesh); + + for (int ir = 0;ir < mesh;ir++) + { + ifs >> this->vloc[ir]; + } + + + // for test +/* + ofstream ofs("vloc_UPF.dat"); + for(int ir=0; irkkbeta = new int[1]; + this->lll = new int[1]; + this->beta.create(1, 1); + this->dion.create(1, 1); + return; + } + else + { + delete[] kkbeta; + delete[] lll; + this->kkbeta = new int[nbeta]; + this->lll = new int[nbeta]; + this->beta.create(nbeta , mesh); + this->dion.create(nbeta , nbeta); + + for(int i=0;i", false); + ifs >> idum; + READ_VALUE(ifs, this->lll[i]);// nl_1 + READ_VALUE(ifs, this->kkbeta[i]);// nl_2 + // number of mesh points for projectors + + for (ir=0;ir> this->beta(i, ir);// nl_3 + + // --------- FOR TEST --------- + // mohan test bug + if(i>2) + { + beta(i,ir) = 0.0; + } + // --------- FOR TEST --------- + } + SCAN_END(ifs, ""); + } + + // DIJ + SCAN_BEGIN(ifs, "", false); + READ_VALUE(ifs, this->nd);//nl_4 + for (int i=0; ind; i++) + { + double swap; + ifs >> nb >> mb >> swap; + nb--; + mb--; + assert( nb >= 0); // mohan add 2011-03-10 + assert( mb >= 0); + this->dion(mb, nb) = swap;// nl_5 + this->dion(nb, mb) = swap; + } + SCAN_END(ifs, ""); + + // QIJ + if (tvanp) + { + WARNING_QUIT("read_pseudo_nl","Ultra Soft Pseudopotential not available yet."); + } + else // not tvanp + { + } + } + return; +} + +void Pseudopot_upf::read_pseudo_pswfc(ifstream &ifs) +{ + this->chi.create(this->nwfc, this->mesh); + for (int i=0;i> OrbitalName >> BelongToL >> occupation >> dummy; + for (int ir = 0;ir < mesh;ir++) + { + ifs >> this->chi(i, ir); + } + } + return; +} + +void Pseudopot_upf::read_pseudo_rhoatom(ifstream &ifs) +{ + delete[] rho_at; + this->rho_at = new double[mesh]; + ZEROS(rho_at, mesh); + for (int ir = 0;ir < mesh;ir++) + { + ifs >> this->rho_at[ir]; + } + return; +} + +void Pseudopot_upf::read_pseudo_so(ifstream &ifs) +{ + //read soc info from upf, added by zhengdy-soc + if(!this->has_so) return; + delete[] nn; + delete[] jchi; + delete[] jjj; + this->nn = new int[nwfc]; + this->jchi = new double[nwfc]; + this->jjj = new double[nbeta]; + ZEROS(nn,nwfc); + ZEROS(jchi,nwfc); + ZEROS(jjj,nbeta); + //RELWFC + for(int nw=0;nw< nwfc;nw++) + { + ifs >> this->els[nw] >>this->nn[nw] >> this->lchi[nw] >> this->jchi[nw] >> this->oc[nw]; + if(this->lchi[nw]-this->jchi[nw]-0.5>1e-7 && this->lchi[nw]-this->jchi[nw]-0.5<1e-7) + { + cout<<"Ignore ADDINFO section"<has_so = 0; + } + } + //RELBETA + for(int nb = 0;nb < nbeta;nb++) + { + ifs >> this->lll[nb] >> this->jjj[nb]; + if(this->lll[nb]-this->jjj[nb]-0.5>1e-7 && this->lll[nb]-this->jjj[nb]-0.5<1e-7) + { + cout<<"Ignore ADDINFO section"<has_so = 0; + } + } + return; +} + + +void Pseudopot_upf::print_pseudo_upf(ofstream &ofs) +{ + TITLE("Pseudopot_upf","print_pseudo_upf"); + ofs << " ==== read_pseudo_upf === " << endl; + + // print header + ofs << " has_so: " << has_so << endl; + ofs << " Version number : " << nv << endl; + ofs << " Element label : " << psd << endl; + ofs << " pp_type: " << pp_type << endl; + ofs << " tvanp: " << tvanp << endl; + ofs << " nlcc: " << nlcc << endl; + ofs << " dft: " << dft[0] << " " << dft[1] << " " << dft[2] << " " << dft[3] << endl; + ofs << " zp: " << zp << endl; + ofs << " etotps: " << etotps << endl; + ofs << " ecutwfc: " << ecutwfc << endl; + ofs << " ecutrho: " << ecutrho << endl; + ofs << " lmax: " << lmax << endl; + ofs << " mesh: " << mesh << endl; + ofs << " nwfc: " << nwfc << endl; + ofs << " nbeta: " << nbeta << endl; + for(int i=0; i> dummy; + // We start from PP_Header + if(dummy=="psd,'"'); + getline(wdsstream,this->psd,'"'); + + ifs >> word; // pseudo_type + if(word == "pseudo_type=\"") + { + ifs >> word; + get_char(word); + this->pp_type = word.substr(0,Number[0]); + } + else + { + get_char(word); + this->pp_type = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + } + + if(pp_type!="NC") + { + WARNING_QUIT("Pseudopot_upf::read_pseudo_header","unknown pseudo type"); + } + + READ_VALUE(ifs, word); // relativistic + READ_VALUE(ifs, word); // is_ultrasoft + if ( word.find("\"T\"") < word.length() ) // zws add 20160108 + { + cout << "\n WARNING: ULTRASOFT PSEUDOPOTENTIAL IS NOT SUPPORTED !!! \n" << endl; + } + READ_VALUE(ifs, word); // is_paw + if ( word.find("\"T\"") < word.length() ) + { + cout << "\n WARNING: PAW PSEUDOPOTENTIAL IS NOT SUPPORTED !!! \n" << endl; + } + + READ_VALUE(ifs, word); // is_coulomb + ifs >> word; // has_so + string so; + + if(word == "has_so=\"") + { + ifs >> word; + get_char(word); + so = word.substr(0,Number[0]); + } + else + { + get_char(word); + so = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + } + + if (so == "T") + { + this->has_so = true; + } + else + { + this->has_so = false; + } + + READ_VALUE(ifs, word); // has_wfc + READ_VALUE(ifs, word); // has_gipaw + + string nlc; + //char p[13] = "paw_as_gipaw"; + ifs >> word; // paw_as_gipaw? + //cout << "word.substr(0,30) = " << word.substr(0,30) << "."<< endl; + if( word.substr(0,13) == "paw_as_gipaw" ) + { + ONCVPSP = 0; + ifs >> word; // core_correction + if(word == "core_correction=\"") + { + ifs >> word; + get_char(word); + nlc = word.substr(0,Number[0]); + } + else + { + get_char(word); + nlc = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + } + + } + else + { + ONCVPSP = 1; // Generated using ONCVPSP code by D. R. Hamann, SG15 DOJO + if(word == "core_correction=\"") + { + ifs >> word; + get_char(word); + nlc = word.substr(0,Number[0]); + } + else + { + get_char(word); + nlc = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + } + } + + //cout << "nlc = " << nlc << endl; + + if (nlc == "T") + { + this->nlcc = true; + } + else + { + this->nlcc = false; + } + + READ_VALUE(ifs, word); // functional + //cout << "word = " << word << endl; + // this->dft[0]="SLA"; + // this->dft[1]="PZ"; + // this->dft[2]="NOGX"; + // this->dft[3]="NOGC"; + + string funcstr; //{zws 01-06-16 + wdsstream.str(""); + wdsstream.clear(); + wdsstream << word; + for ( int idft = 0; idft < 2; idft++) + { + getline(wdsstream,funcstr,'"'); + } + wdsstream.str(""); + wdsstream.clear(); + wdsstream << funcstr; + + for( int idft = 0; idft < 4; idft++ ) + { + getline(wdsstream,dft[idft],'-'); + } + + do + { + getline(ifs, word); + //cout << "word = " << word << endl; + word.erase(0,word.find_first_not_of(" ") ); + word.erase(word.find_last_not_of(" ")+1 ); + //word = trim(word); + //cout << "trim(word) = " << word << endl; + get_char(word); + //cout << " Number = " << Number[0] << ", " << Number[1] << endl; + //cout << word.substr(0,Number[0]) << "__" << word.substr(Number[0]+1, Number[1]-Number[0]-1) << endl; + dummy = word.substr(0,Number[0]) ; + //cout << " dummy = " << dummy << endl; + if( dummy == "z_valence=" ) + { + this->zp = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + else if ( dummy == "total_psenergy=" ) + { + this->etotps = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + else if ( dummy == "rho_cutoff=" ) + { + } + else if ( dummy == "wfc_cutoff=" ) + { + } + else if ( dummy == "l_max=" ) + { + this->lmax = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + else if ( dummy == "mesh_size=" ) + { + this->mesh = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + else if ( dummy == "number_of_wfc=" ) + { + this->nwfc = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + else if ( dummy == "number_of_proj=" ) + { + this->nbeta = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + //break; + + }while( word.substr(word.length()-1, 1) !=">" ); + //cout << "word.substr(word.length()-1, 1)=" << word.substr(word.length()-1, 1) << endl; + //exit(0); + + + //ifs >> word; // zp + ////cout << "word = " << word << endl; + //{ + // if(word == "z_valence=\"") + // { + // ifs >> word; + // get_char(word); + // this->zp = atoi(word.substr(0,Number[0]).c_str()); + // } + // else + // { + // get_char(word); + // this->zp = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + // } + // //cout << "zp = " << this->zp << endl; + //} + + //ifs >> word; // total_psenergy + //{ + // if(word == "total_psenergy=\"") + // { + // ifs >> word; + // get_char(word); + // this->etotps = atof(word.substr(0,Number[0]).c_str()); + // } + // else + // { + // get_char(word); + // this->etotps = atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + // } + // //cout << "etotps = " << this->etotps << endl; + //} + ////cout << " word (total_psenergy) = " << word << endl; + + + //if(ONCVPSP == 0) //zws modify 20160108 + //{ + // READ_VALUE(ifs, word); // wfc_cutoff + // //cout << "word = " << word << endl; + //} + //READ_VALUE(ifs, word); // rho_cutoff + //cout << "word (cutoff) = " << word << endl; + + + //ifs >> word; // lmax + ////cout << "word (lmax) = " << word << endl; + //{ + // if(word == "l_max=\"") + // { + // ifs >> word; + // get_char(word); + // this->lmax = atoi(word.substr(0,Number[0]).c_str()); + // } + // else + // { + // get_char(word); + // this->lmax = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + // } + + //} + + ////cout << "lmax = " << this->lmax << endl; + + //if(ONCVPSP == 0) + //{ + // READ_VALUE(ifs, word); // l_max_rho + //} + + //READ_VALUE(ifs, word); // l_local + + //ifs >> word; // mesh_size + ////cout << "word (mesh) = " << word << endl; + //{ + // if(word == "mesh_size=\"") + // { + // ifs >> word; + // get_char(word); + // this->mesh = atoi(word.substr(0,Number[0]).c_str()); + // } + // else + // { + // get_char(word); + // this->mesh = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + // } + // //cout << "mesh = " << this->mesh << endl; + //} + + + + //ifs >> word; // number_of_wfc + ////cout << "word = " << word << endl; + //{ + // if(word == "number_of_wfc=\"") + // { + // ifs >> word; + // get_char(word); + // this->nwfc = atoi(word.substr(0,Number[0]).c_str()); + + // } + // else + // { + // get_char(word); + // this->nwfc = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + // } + // //cout << "nwfc = " << this->nwfc << endl; + //} + // + //ifs >> word; // number_of_proj + ////cout << "word = " << word << endl; + //{ + // if(word == "number_of_proj=\"") + // { + // ifs >> word; + // get_char(word); + // this->nbeta = atoi(word.substr(0,Number[0]).c_str()); + + // } + // else + // { + // get_char(word); + // this->nbeta = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + // } + // //cout << "nbeta = " << this->nbeta << endl; + //} + + + // READ Mesh + if(ONCVPSP == 0) + { + SCAN_BEGIN(ifs, ""); + } + + assert(mesh>0); + if(ONCVPSP == 0) + { + ifs >> word; // dx + ifs >> word; // mesh + ifs >> word; // xmin + ifs >> word; // rmax + ifs >> word; // zmesh + } + + SCAN_BEGIN(ifs, "> rmesh0; + // if ( abs(rmesh0) < 1.0e-15 ) + // { + // mesh -= 1; + // nmeshdel += 1; + // } + // cout << " mesh =" << mesh << endl; + // if (mesh%2 == 0) + // { + // mesh -= 1; + // nmeshdel += 1; + // } //}zws add 20160108 + // cout << " nmeshdel =" << nmeshdel << endl; + + + delete[] r; + delete[] rab; + this->r = new double[mesh]; + this->rab = new double[mesh]; + ZEROS(r,mesh); + ZEROS(rab,mesh); + + + // if (nmeshdel == 0) //{zws add160108 delete160328 + // { + // this->r[0] = rmesh0; + // for (ir = 1;ir < mesh;ir++) + // { + // ifs >> this->r[ir]; + // } + // } + // else + // { + // for ( int idel=0; idel < nmeshdel-1; idel++) + // { + // cout << "skip " << nmeshdel << "grid point(s) in PP mesh" << endl; + // double tmpdel; + // ifs >> tmpdel; + // } + // for (ir = 0;ir < mesh;ir++) + // { + // ifs >> this->r[ir]; + // } + // } //}zws 20160108 + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->r[ir]; + } + SCAN_END(ifs, ""); + + SCAN_BEGIN(ifs, "> tmpdel; + // } //}zws add 20160108 + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->rab[ir]; + } + SCAN_END(ifs, ""); + SCAN_END(ifs, ""); + + // READ NLCC + if (this->nlcc) + { + SCAN_BEGIN(ifs, "0); + delete[] rho_atc; + this->rho_atc = new double[mesh]; + ZEROS(rho_atc, mesh); + + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->rho_atc[ir]; + } + SCAN_END(ifs, ""); + + } + + // READ VLOCAL + SCAN_BEGIN(ifs, "0); + delete[] vloc; + this->vloc = new double[mesh]; + ZEROS(vloc, mesh); + + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->vloc[ir]; + } + + SCAN_END(ifs, ""); + + // READ NONLOCAL + SCAN_BEGIN(ifs, ""); + + delete[] kkbeta; + delete[] lll; + this->kkbeta = new int[nbeta]; + this->lll = new int[nbeta]; + this->beta.create(nbeta , mesh); + this->dion.create(nbeta , nbeta); + + for(i=0;i> word; //number + ifs >> word; //type + if(word == "type=\"") + { + ifs >> word; + } + ifs >> word; //size + if(word == "size=\"") + { + ifs >> word; + } + + ifs >> word; //columns + if(word == "columns=\"") + { + ifs >> word; + } + + ifs >> word; //index + { + if(word == "index=\"") + { + ifs >> word; + get_char(word); + //idum = atoi(word.substr(0,Number[0]).c_str()); + } + else + { + get_char(word); + //idum = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + //cout << "idum = " << idum << endl; + } + + if(ONCVPSP == 0) + { + ifs >> word; //label + } + + ifs >> word; //angular_momentum + if(word == "angular_momentum=\"") + { + ifs >> word; + get_char(word); + this->lll[i] = atoi(word.substr(0,Number[0]).c_str()); + + } + else + { + get_char(word); + this->lll[i] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + + ifs >> word; //cutoff_radius_index + if(word == "cutoff_radius_index=\"") + { + ifs >> word; + get_char(word); + this->kkbeta[i] = atoi(word.substr(0,Number[0]).c_str()); + + } + else + { + get_char(word); + this->kkbeta[i] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + //cout << "kkbeta[i] = " << this->kkbeta[i] << endl; + + if(ONCVPSP ==0) + { + ifs >> word; //cutoff_radius + ifs >> word; //ultrasoft_cutoff_radius + } + else + { + READ_VALUE(ifs, word); // cutoff_radius + } + + for (ir=0;ir> this->beta(i, ir); + + } + + ifs >> word; //number + + } + + // READ DIJ + SCAN_BEGIN(ifs, "nd = nbeta * nbeta; + for(i=0;i> dion(i,j); + if ( i != j && dion(i,j) != 0.0 ) + { + cout << " error: for i != j, Dij of Pseudopotential must be 0.0 " << endl; + exit(1); + } + } + } + SCAN_END(ifs, ""); + + SCAN_END(ifs, ""); + + // READ PSWFC + SCAN_BEGIN(ifs, ""); + + delete[] els; + delete[] lchi; + delete[] oc; + this->els = new string[nwfc]; + this->lchi = new int[nwfc]; + this->oc = new double[nwfc]; + ZEROS(lchi, nwfc); // angular momentum of each orbital + ZEROS(oc, nwfc);//occupation of each orbital + + this->chi.create(this->nwfc, this->mesh); + for (i=0;i> word; // number + ifs >> word; // type + ifs >> word; // size + { + if(word == "size=\"") + { + ifs >> word; + word = "\"" + word ; + } + } + ifs >> word; // columns + ifs >> word; // index + ifs >> word; // occupation + { + if(word == "occupation=\"") + { + ifs >> word; + word = "\"" + word ; + } + get_char(word); + oc[i] = atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + + ifs >> word; // pseudo_energy + if(word == "pseudo_energy=\"") + { + ifs >> word; + word = "\"" + word ; + } + get_char(word); + + ifs >> word; // label + if(word == "label=\"") + { + ifs >> word; + word = "\"" + word ; + } + get_char(word); + els[i] = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + + ifs >> word; // l + if(word == "l=\"") + { + ifs >> word; + word = "\"" + word ; + } + get_char(word); + lchi[i] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + //cout << " lchi[i] = " << lchi[i] << endl; + + ifs >> word; // > + if ( word != ">" ) + { + cout << " error: bad end while reading CHI" << i << " of PSWFC" << endl; + exit(1); + } + + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->chi(i, ir); + } + ifs >> word; // number + } + + SCAN_END(ifs, ""); + + // READ RHOATOM + SCAN_BEGIN(ifs, "rho_at = new double[mesh]; + ZEROS(rho_at, mesh); + + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->rho_at[ir]; + } + SCAN_END(ifs, ""); + + SCAN_BEGIN(ifs, ""); + //added by zhengdy-soc + delete[] this->jchi; + delete[] this->jjj; + delete[] this->nn; + this->jchi = new double [nwfc]; + this->jjj = new double [nbeta]; + this->nn = new int [nwfc]; + ZEROS(jchi,nwfc); + ZEROS(jjj,nbeta); + ZEROS(nn,nwfc); + + for(int round=0;round<2;round++) + { + ifs>>word; + if(word==">word; //RELBETA + ifs>>word; //index + ifs>>word; //lll + get_char(word); + this->lll[nb] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + ifs>>word; //jjj + get_char(word); + this->jjj[nb] = atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + } + else if(word==">word; //RELWFC + ifs>>word; //index + ifs>>word; //els + get_char(word); + this->els[nw]= word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + ifs>>word; //nn + get_char(word); + this->nn[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + ifs>>word; //lchi + get_char(word); + this->lchi[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + ifs>>word; //jchi + get_char(word); + this->jchi[nw]= atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + ifs>>word; //oc + get_char(word); + this->oc[nw]= atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + + } + } + else + { + for(int nw = 0;nw>word;//RELWFC + ifs>>word; //index + ifs>>word; //lchi + get_char(word); + this->lchi[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + ifs>>word; //jchi + get_char(word); + this->jchi[nw]= atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + ifs>>word; + get_char(word); + this->nn[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + + } + } + } + else if(round==0) + { + this->has_so = 0; + // cout<<"ignore SPIN_ORB part!"<"); + + if (mesh%2 == 0) + { + mesh -= 1; + } + + SCAN_END(ifs, ""); + break; + } + } + return 0; +} + + +void Pseudopot_upf::get_char( string ss) +{ + int i, q; + //char b[1]; //LiuXh 20171109 + char b='\"'; //LiuXh 20171109 + q =0; + //strcpy(b,"\""); //LiuXh 20171109 + + for(i=0;i<200;i++) + { + //if(ss[i]== b[0]) //LiuXh 20171109 + if(ss[i]== b) //LiuXh 20171109 + { + Number[q] = i; + q++; + } + + } + + return; +} diff --git a/ABACUS.develop/source/src_io/read_pp_vwr.cpp b/ABACUS.develop/source/src_io/read_pp_vwr.cpp new file mode 100644 index 0000000000..af60c4a5d0 --- /dev/null +++ b/ABACUS.develop/source/src_io/read_pp_vwr.cpp @@ -0,0 +1,407 @@ +#include "read_pp.h" + +//---------------------------------------------------------- +// This code is used to read in vwr pseudopotential format, +// Now we only use LDA, so if PBE or other functionals are used, +// one needs to change the following code. The vwr format +// needs we to generate NL projectors by ourself. +// One way to check this is correct +// is to use opium to generate .ncpp pseudopotential first, +// which contains the same informaiton in vwr, then we had +// both UPF format from upftools in Quantum Espresso and +// we can write a short code to transform ncpp to vwr. +// Then compare the two results. +// mohan 2013-05-25 +//----------------------------------------------------------- +int Pseudopot_upf::read_pseudo_vwr(ifstream &ifs) +{ + ofs_running << " -------------------------------------------------" << endl; + cout << " READ IN VWR TYPE PSEUDOPOTENTIALS." << endl; + ofs_running << " Read in vwr type pseudopotentials " << endl; + + + // -------------------------------------- + // (1) read in data + // -------------------------------------- + this->dft[0]="SLA"; + this->dft[1]="PZ"; + this->dft[2]="NOGX"; + this->dft[3]="NOGC"; + this->pp_type="NC"; + this->tvanp=false; + ofs_running << " Always use PZ-LDA by now." << endl; + + + // (1) read in mesh + string value; + int length=0; + ifs >> value; length = value.find(","); value.erase(length,1); + mesh = std::atoi( value.c_str() ); + //the mesh should be odd, which is forced in Simpson integration + if(mesh%2==0) + { + mesh=mesh-1; + ofs_running << " Mesh number - 1, we need odd number, \n this may affect some polar atomic orbitals." << endl; + } + ofs_running << setw(15) << "MESH" << setw(15) << mesh << endl; + // (2) read in nlcc: nonlinear core correction + ifs >> value; length = value.find(","); value.erase(length,1); + nlcc = std::atoi( value.c_str() ); + ofs_running << setw(15) << "NLCC" << setw(15) << nlcc << endl; + // (3) iatom : index for atom + ifs >> value; length = value.find(","); value.erase(length,1); + psd = value; + ofs_running << setw(15) << "ATOM" << setw(15) << psd << endl; + // (4) valence electron number + ifs >> value; length = value.find(","); value.erase(length,1); + zp = std::atoi( value.c_str() ); + ofs_running << setw(15) << "Z(VALENCE)" << setw(15) << zp << endl; + // (5) spd_loc, which local pseudopotential should I choose + ifs >> value; length = value.find(","); value.erase(length,1); + spd_loc = std::atoi( value.c_str() ); + ofs_running << setw(15) << "LOC(spd)" << setw(15) << spd_loc << endl; + // (6) read in the occupations + double* tmp_oc = new double[3]; + ifs >> value; length = value.find(","); value.erase(length,1); + tmp_oc[0]= std::atoi( value.c_str() ); + ifs >> value; length = value.find(","); value.erase(length,1); + tmp_oc[1]= std::atoi( value.c_str() ); + ifs >> value; length = value.find(","); value.erase(length,1); + tmp_oc[2]= std::atoi( value.c_str() ); + ofs_running << setw(15) << "OCCUPATION" << setw(15) << tmp_oc[0] + << setw(15) << tmp_oc[1] << setw(15) << tmp_oc[2] << endl; + // (7) spin orbital + ifs >> has_so; + + + // label to count the projector or atomic wave functions + getline(ifs,value); + int iref_s, iref_p, iref_d; + ifs >> iref_s >> iref_p >> iref_d; + ofs_running << setw(15) << "Vnl_USED" << setw(15) << iref_s + << setw(15) << iref_p << setw(15) << iref_d << endl; + if(spd_loc==1) iref_s=0; + else if(spd_loc==2) iref_p=0; + else if(spd_loc==3) iref_d=0; + ifs >> iTB_s >> iTB_p >> iTB_d; + ofs_running << setw(15) << "Orb_USED" << setw(15) << iTB_s + << setw(15) << iTB_p << setw(15) << iTB_d << endl; + + + // calculate the number of wave functions + this->nwfc = 0; + if(iTB_s) ++nwfc; + if(iTB_p) ++nwfc; + if(iTB_d) ++nwfc; + ofs_running << setw(15) << "NWFC" << setw(15) << nwfc << endl; + // allocate occupation number array for wave functions + delete[] this->oc; + delete[] els; + this->oc = new double[nwfc]; + els = new string[nwfc]; + // set the value of occupations + delete[] lchi; + lchi = new int[nwfc]; + int iwfc=0; + if(iTB_s){oc[iwfc]=tmp_oc[0];lchi[iwfc]=0;els[iwfc]="S";++iwfc;} + if(iTB_p){oc[iwfc]=tmp_oc[1];lchi[iwfc]=1;els[iwfc]="P";++iwfc;} + if(iTB_d){oc[iwfc]=tmp_oc[2];lchi[iwfc]=2;els[iwfc]="D";++iwfc;} + delete[] tmp_oc; + getline(ifs,value); + + + // global variables that will be used + // in other classes. + delete[] r; + delete[] rab; + delete[] vloc; + this->r = new double[mesh]; + this->rab = new double[mesh]; + this->vloc = new double[mesh]; + ZEROS(r,mesh); + ZEROS(rab,mesh); + ZEROS(vloc,mesh); + delete[] rho_at; + delete[] rho_atc; + rho_at = new double[mesh]; + rho_atc = new double[mesh]; + ZEROS(rho_at, mesh); + ZEROS(rho_atc, mesh); + // local variables in this function + this->vs = new double[mesh]; + this->vp = new double[mesh]; + this->vd = new double[mesh]; + this->ws = new double[mesh]; + this->wp = new double[mesh]; + this->wd = new double[mesh]; + ZEROS(vs,mesh); + ZEROS(vp,mesh); + ZEROS(vd,mesh); + ZEROS(ws,mesh); + ZEROS(wp,mesh); + ZEROS(wd,mesh); + string line; + if(spd_loc>0 && nlcc==0) + { + for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] + >> ws[ir] >> wp[ir] >> wd[ir]; + getline(ifs, line); + } + } + else if(spd_loc==0 && nlcc==0) + { + for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] + >> ws[ir] >> wp[ir] >> wd[ir] >> vloc[ir]; + getline(ifs, line); + } + } + else if(spd_loc>0 && nlcc==1) + { + for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] + >> ws[ir] >> wp[ir] >> wd[ir] >> rho_atc[ir]; + getline(ifs, line); + } + } + else if(spd_loc==0 && nlcc==1) + { + for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] + >> ws[ir] >> wp[ir] >> wd[ir] >> vloc[ir] >> rho_atc[ir]; + getline(ifs, line); + } + } + // Hartree to Rydberg + for(int ir=0; ir 0.2 && (iTB_s==1 || iref_s==1)) {return 3;} + if( abs(unitp-1.0) > 0.2 && (iTB_p==1 || iref_p==1)) {return 3;} + if( abs(unitd-1.0) > 0.2 && (iTB_d==1 || iref_d==1)) {return 3;} + + + // calculate the phi*r*sqrt(4pi) + this->chi.create(nwfc,mesh); + for(int ir=0; irnbeta = 0; + if(iref_s==1) ++nbeta; // add one s projector + if(iref_p==1) ++nbeta; // add one p projector + if(iref_d==1) ++nbeta; // add one p projector + ofs_running << setw(15) << "NPROJ" << setw(15) << nbeta << endl; + this->nd = this->nbeta; + ofs_running << setw(15) << "N-Dij" << setw(15) << nd << endl; + // calculate the angular momentum for each beta + delete[] lll; + lll = new int[nbeta]; + int icount=0; + if(iref_s==1) {lll[icount]=0; ++icount;}// s projector + if(iref_p==1) {lll[icount]=1; ++icount;}// p projector + if(iref_d==1) {lll[icount]=2; ++icount;}// p projector + for(int i=0; i integration must have 4pi, + // this 4pi is also needed in < phi | phi > = 1 integration. + // However, this phi has sqrt(sphi) already because I + // found < phi | phi > = 1 directly. + ofs_running << " Projector index = " << ib+1 << ", L = " << lnow << endl; + for(int ir=2; ir=0.0) dion(ib,ib) = 1.0; + //!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + // suppose wave function have sqrt(4pi) already + //!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + coef=1.0/sqrt(abs(coef)); + ofs_running << setw(25) << "1/sqrt()" << setw(15) << coef << endl; + for(int ir=0; ir2) + { +// beta(ib,ir) *= 0.0; // for test, disable Non-local + } + // --------- FOR TEST --------- + } + + } + + // print out the projector. + /* + ofs_running << " Nonlocal projector : " << endl; + for(int ir=0; irtau[ia].x*ucell.lat0; - pos[3*iat+1] = atom->tau[ia].y*ucell.lat0; - pos[3*iat+2] = atom->tau[ia].z*ucell.lat0; - - // mohan remove mbl constrain 2010-04-26 - // mohan add mbl constrain 2010-07-11 - // mohan add ucell.lat0 2010-07-27 if(atom->mbl[ia].x == 1) { grad[3*iat ] = -force(iat, 0)*ucell.lat0; @@ -77,15 +71,12 @@ void Ions_Move_Basic::move_atoms(double *move, double *pos) assert(move!=NULL); assert(pos!=NULL); - // unit: Bohr - int iat=0; - //------------------------ // for test only //------------------------ if(test_ion_dynamics) { - iat=0; + int iat=0; ofs_running << "\n movement of ions (unit is Bohr) : " << endl; ofs_running << " " << setw(12) << "Atom" << setw(15) << "x" << setw(15) << "y" << setw(15) << "z" << endl; for(int it = 0;it < ucell.ntype;it++) @@ -105,89 +96,20 @@ void Ions_Move_Basic::move_atoms(double *move, double *pos) assert( iat == ucell.nat ); } - iat = 0; - double move_threshold = 1.0e-10; - for(int it = 0;it < ucell.ntype;it++) + const double move_threshold = 1.0e-10; + const int total_freedom = ucell.nat * 3; + for(int i =0;ina;ia++) + if( abs(move[i]) > move_threshold ) { - // mohan add 2010-08-06 - // otherwise, there might be bug for - // sltk_grid, on system CO when C - // atom is put on (0,0,0) - for(int i=0; i<3; i++) - { - if( abs(move[3*iat+i]) < move_threshold ) - { - move[3*iat+i] = 0.0; - } - } - - // mohan modify 2010-04-26 - if(atom->mbl[ia].x!=0) - { - atom->tau[ia].x = (move[3*iat]+pos[3*iat])/ucell.lat0; - } - if(atom->mbl[ia].y!=0) - { - atom->tau[ia].y = (move[3*iat+1]+pos[3*iat+1])/ucell.lat0; - } - if(atom->mbl[ia].z!=0) - { - atom->tau[ia].z = (move[3*iat+2]+pos[3*iat+2])/ucell.lat0; - } - - // the direct coordinates also need to be updated. - atom->taud[ia] = atom->tau[ia] * ucell.GT; -// cout << " tau=" << atom->tau[ia].x << " " << atom->tau[ia].y << " " << atom->tau[ia].z << endl; - iat++; + pos[i] += move[i]; } } - assert(iat == ucell.nat); - - //---------------------------------------------- - // because of the periodic boundary condition - // we need to adjust the atom positions, - // first adjust direct coordinates, - // then update them into cartesian coordinates, - //---------------------------------------------- - for(int it=0; itna; ia++) - { - // mohan update 2011-03-21 - if(atom->taud[ia].x<0) atom->taud[ia].x += 1.0; - if(atom->taud[ia].y<0) atom->taud[ia].y += 1.0; - if(atom->taud[ia].z<0) atom->taud[ia].z += 1.0; - if(atom->taud[ia].x>=1.0) atom->taud[ia].x -= 1.0; - if(atom->taud[ia].y>=1.0) atom->taud[ia].y -= 1.0; - if(atom->taud[ia].z>=1.0) atom->taud[ia].z -= 1.0; - - if(atom->taud[ia].x<0 || atom->taud[ia].y<0 - || atom->taud[ia].z<0 || - atom->taud[ia].x>=1.0 || - atom->taud[ia].y>=1.0 || - atom->taud[ia].z>=1.0) - { - ofs_warning << " it=" << it+1 << " ia=" << ia+1 << endl; - ofs_warning << "d=" << atom->taud[ia].x << " " << - atom->taud[ia].y << " " << atom->taud[ia].z << endl; - WARNING_QUIT("Ions_Move_Basic::move_ions","the movement of atom is larger than the length of cell."); - } + ucell.update_pos_tau(pos); - atom->tau[ia] = atom->taud[ia] * ucell.latvec; - } - } -//2015-09-16 -#ifdef __MPI - MPI_Barrier(MPI_COMM_WORLD); - for (int i=0;i1) + if(INPUT.new_dm>1) { OUT(ofs_running,"pnum",pnum); OUT(ofs_running,"prow",prow); @@ -182,7 +182,7 @@ int Local_Orbital_Charge::setAlltoallvParameter(MPI_Comm comm_2D, int blacs_ctxt sender_2D_index, sender_size_process, sender_displacement_process, MPI_INT, comm_2D); - if(NEW_DM>1) + if(INPUT.new_dm>1) { ofs_running<<"receiver_size is "<1) + if(INPUT.new_dm>1) // outputDM( ParaO.blacs_ctxt, ParaO.nb); { // int myid; @@ -319,7 +319,7 @@ void Local_Orbital_Charge::cal_dk_gamma_from_2D(void) // so the row and column index should be switched if(sender_buffer[i]!=0) ++nNONZERO; } - if(NEW_DM>1) + if(INPUT.new_dm>1) { OUT(ofs_running,"number of non-zero elements in sender_buffer",nNONZERO); OUT(ofs_running,"sender_size",sender_size); @@ -348,7 +348,7 @@ void Local_Orbital_Charge::cal_dk_gamma_from_2D(void) if(receiver_buffer[i]!=0) ++nNONZERO; } - if(NEW_DM>1) + if(INPUT.new_dm>1) { OUT(ofs_running,"number of non-zero elements in receiver_buffer",nNONZERO); OUT(ofs_running,"receiver_size",receiver_size); diff --git a/ABACUS.develop/source/src_lcao/FORCE_STRESS.cpp b/ABACUS.develop/source/src_lcao/FORCE_STRESS.cpp index 770a3d4bf9..3b79f59215 100644 --- a/ABACUS.develop/source/src_lcao/FORCE_STRESS.cpp +++ b/ABACUS.develop/source/src_lcao/FORCE_STRESS.cpp @@ -5,6 +5,7 @@ // new #include "../src_pw/H_XC_pw.h" #include "src_pw/vdwd2.h" +#include "src_pw/vdwd3.h" double Force_Stress_LCAO::force_invalid_threshold_ev = 0.00; double Force_Stress_LCAO::output_acc = 1.0e-8; @@ -154,20 +155,35 @@ void Force_Stress_LCAO::getForceStress( stress_vdw = vdwd2.get_stress().to_matrix(); } } - // jiyy add 2019-05-18 - else if(vdwd3.vdwD3) + // jiyy add 2019-05-18, update 2021-05-02 + else if(vdwd3_para.flag_vdwd3) { - if(isforce) force_vdw.create(nat,3); - if(isstress) stress_vdw.create(3,3); - vdwd3.force(isforce, isstress, force_vdw, stress_vdw); - } - //implement force from E-field - matrix fefield; - if(EFIELD&&isforce) - { - fefield.create(nat, 3); - Efield::compute_force(fefield); + if(isforce) + { + force_vdw.create(nat,3); + Vdwd3 vdwd3(ucell,vdwd3_para); + vdwd3.cal_force(); + for(int iat=0; iatprint_force("EFIELD FORCE",fefield,1,ry); } - if(vdwd2_para.flag_vdwd2||vdwd3.vdwD3) + if(vdwd2_para.flag_vdwd2||vdwd3_para.flag_vdwd3) { this->print_force("VDW FORCE",force_vdw,1,ry); } @@ -358,7 +374,7 @@ void Force_Stress_LCAO::getForceStress( + sigmahar(i,j);// hartree stress //VDW stress from linpz and jiyy - if(vdwd2_para.flag_vdwd2||vdwd3.vdwD3) + if(vdwd2_para.flag_vdwd2||vdwd3_para.flag_vdwd3) { scs(i,j) += stress_vdw(i , j); } @@ -414,7 +430,7 @@ void Force_Stress_LCAO::getForceStress( sc_pw.print_stress("cc STRESS",sigmacc,TEST_STRESS,ry); // sc_pw.print_stress("NLCC STRESS",sigmacc,TEST_STRESS,ry); sc_pw.print_stress("XC STRESS",sigmaxc,TEST_STRESS,ry); - if(vdwd2_para.flag_vdwd2||vdwd3.vdwD3) + if(vdwd2_para.flag_vdwd2||vdwd3_para.flag_vdwd3) { sc_pw.print_stress("VDW STRESS",sigmaxc,TEST_STRESS,ry); } diff --git a/ABACUS.develop/source/src_lcao/FORCE_gamma.cpp b/ABACUS.develop/source/src_lcao/FORCE_gamma.cpp index 9a06374dbe..3244b37df9 100644 --- a/ABACUS.develop/source/src_lcao/FORCE_gamma.cpp +++ b/ABACUS.develop/source/src_lcao/FORCE_gamma.cpp @@ -3,12 +3,10 @@ #include "dftu.h" //Quxin add for DFT+U on 20201029 Force_LCAO_gamma::Force_LCAO_gamma () -{ -} +{} Force_LCAO_gamma::~Force_LCAO_gamma () -{ -} +{} // be called in force_lo.cpp void Force_LCAO_gamma::ftable_gamma ( @@ -33,7 +31,7 @@ void Force_LCAO_gamma::ftable_gamma ( // calculate the 'energy density matrix' here. this->cal_foverlap(isforce, isstress, foverlap, soverlap); - if(NEW_DM>0) + if(INPUT.new_dm>0) { this->cal_ftvnl_dphi(LOC.wfc_dm_2d.dm_gamma, isforce, isstress, ftvnl_dphi, stvnl_dphi); this->cal_fvnl_dbeta(LOC.wfc_dm_2d.dm_gamma, isforce, isstress, fvnl_dbeta, svnl_dbeta); @@ -207,31 +205,6 @@ void Force_LCAO_gamma::finish_ftable_gamma(void) } -void Force_LCAO_gamma::DerivT_PW(void) -{ - WARNING_QUIT("Force_LCAO_gamma::DerivT_PW","no use for a long time."); - /* - //------------------------------------------ - //TEST OUTPUT OF S Deriv Matrix in PW - //------------------------------------------ - //test under pw basis - hm.hon.genH.ForcedT = new matrix[3]; - this->dt = hm.hon.genH.ForcedT; - for (int i = 0; i < 3; i++) this->dt[i].create (NLOCAL, NLOCAL); - - hm.hon.genH.build_ST (1, 'T', true); - - cout << "\n===========================================================================" << endl; - out.printrm("Force_LCAO_gamma, X Directional Derivatives of T Matrix in PW", this->dt[0]); - cout << "\n===========================================================================" << endl; - - for (int i = 0; i < 3; i++) this->dt[i].freemem (); - delete[] this->dt; - */ - return; -} - - void Force_LCAO_gamma::test_gamma(double* mm, const string &name) { cout << "\n PRINT " << name << endl; diff --git a/ABACUS.develop/source/src_lcao/FORCE_gamma.h b/ABACUS.develop/source/src_lcao/FORCE_gamma.h index 4e57209567..0fbdfca8d6 100644 --- a/ABACUS.develop/source/src_lcao/FORCE_gamma.h +++ b/ABACUS.develop/source/src_lcao/FORCE_gamma.h @@ -34,8 +34,6 @@ class Force_LCAO_gamma void finish_ftable_gamma(void); - void DerivT_PW (void); - void average_force(double* fm); void test_gamma(double* mm, const string &name); diff --git a/ABACUS.develop/source/src_lcao/FORCE_gamma_edm.cpp b/ABACUS.develop/source/src_lcao/FORCE_gamma_edm.cpp index e82c9e9e1c..6b725fe446 100644 --- a/ABACUS.develop/source/src_lcao/FORCE_gamma_edm.cpp +++ b/ABACUS.develop/source/src_lcao/FORCE_gamma_edm.cpp @@ -655,7 +655,7 @@ void Force_LCAO_gamma::cal_foverlap( timer::tick("Force_LCAO_gamma","cal_foverlap",'G'); // set energy density matrix. - if(NEW_DM>0) + if(INPUT.new_dm>0) { timer::tick("Force_LCAO_gamma","cal_edm_2d",'H'); diff --git a/ABACUS.develop/source/src_lcao/FORCE_gamma_tvnl.cpp b/ABACUS.develop/source/src_lcao/FORCE_gamma_tvnl.cpp index 372d371b77..02865464c3 100644 --- a/ABACUS.develop/source/src_lcao/FORCE_gamma_tvnl.cpp +++ b/ABACUS.develop/source/src_lcao/FORCE_gamma_tvnl.cpp @@ -149,7 +149,7 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( atom2->iw2l[kk], // L1 atom2->iw2m[kk], // m1 atom2->iw2n[kk], // n1 - tau0, it); + tau0, it, ucell.atoms[it].dion); double nlm1[3] = {0,0,0}; @@ -165,7 +165,7 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( atom1->iw2l[jj], // L1 atom1->iw2m[jj], // m1 atom1->iw2n[jj], // n1 - tau0, it); + tau0, it, ucell.atoms[it].dion); } const int index = mu * ParaO.ncol + nu; @@ -365,7 +365,7 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( atom2->iw2l[kk], // L1 atom2->iw2m[kk], // m1 atom2->iw2n[kk], // n1 - tau0, it); + tau0, it, ucell.atoms[it].dion); double nlm1[3] = {0,0,0}; if(isstress) UOT.snap_psibeta( nlm1, 1, @@ -377,7 +377,7 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( atom1->iw2l[jj], // L1 atom1->iw2m[jj], // m1 atom1->iw2n[jj], // n1 - tau0, it); + tau0, it, ucell.atoms[it].dion); const int index = mu * ParaO.ncol + nu; diff --git a/ABACUS.develop/source/src_lcao/FORCE_k.cpp b/ABACUS.develop/source/src_lcao/FORCE_k.cpp index 7ba5aa0cc8..155848526b 100644 --- a/ABACUS.develop/source/src_lcao/FORCE_k.cpp +++ b/ABACUS.develop/source/src_lcao/FORCE_k.cpp @@ -829,7 +829,7 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( atom1->iw2l[ j ], // L1 atom1->iw2m[ j ], // m1 atom1->iw2n[ j ], // N1 - tau0, T0 + tau0, T0, ucell.atoms[T0].dion ); double nlm1[3]={0,0,0}; @@ -847,7 +847,7 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( atom2->iw2l[ k ], // L2 atom2->iw2m[ k ], // m2 atom2->iw2n[ k ], // N2 - tau0, T0 + tau0, T0, ucell.atoms[T0].dion ); } /// only one projector for each atom force, but another projector for stress @@ -864,7 +864,8 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( { for(int ipol=0;ipol<3;ipol++) { - svnl_dbeta(jpol, ipol) += dm2d[is][iir] * (nlm[jpol] * r1[ipol] + nlm1[jpol] * r0[ipol]); + svnl_dbeta(jpol, ipol) += dm2d[is][iir] * + (nlm[jpol] * r1[ipol] + nlm1[jpol] * r0[ipol]); } } } @@ -883,7 +884,8 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( assert( iir == LNNR.nnr ); - if(isstress){ + if(isstress) + { for(int i=0;i<3;i++) { for(int j=0;j<3;j++) diff --git a/ABACUS.develop/source/src_lcao/LCAO_descriptor.cpp b/ABACUS.develop/source/src_lcao/LCAO_descriptor.cpp new file mode 100644 index 0000000000..c2ced8db93 --- /dev/null +++ b/ABACUS.develop/source/src_lcao/LCAO_descriptor.cpp @@ -0,0 +1,412 @@ +//caoyu add 2021-03-29 +#include "LCAO_descriptor.h" +#include "LCAO_matrix.h" +#include "../src_global/lapack_connector.h" +#include "../src_global/intarray.h" +#include "../src_global/complexmatrix.h" +#include "global_fp.h" +#include "../src_pw/global.h" +#include "../src_io/winput.h" + +LCAO_Descriptor::LCAO_Descriptor() +{ + S_mu_alpha = new double[1]; + PDM = new double[1]; + mu_index = new IntArray[1]; + d = new double[1]; +} +LCAO_Descriptor::~LCAO_Descriptor() +{ + delete[] S_mu_alpha; + delete[] PDM; + delete[] mu_index; + delete[] d; +} + +void LCAO_Descriptor::build_S_descriptor(const bool &calc_deri) +{ + TITLE("LCAO_Descriptor", "build_S_descriptor"); + + // =======init============== + // cal n(descriptor) per atom , related to Lmax, nchi(L) and m. (not total_nchi!) + this->des_per_atom=0; // mohan add 2021-04-21 + for (int l = 0; l <= ORB.get_lmax_d(); l++) + { + this->des_per_atom += ORB.Alpha[0].getNchi(l) * (2 * l + 1); + } + this->n_descriptor = ucell.nat * this->des_per_atom; + const long Ssize = this->n_descriptor * NLOCAL; + delete[] S_mu_alpha; + S_mu_alpha = new double[Ssize]; + ZEROS(S_mu_alpha, Ssize); + + this->init_mu_index(); + // =======init============== + + //array to store data + double olm[3] = {0.0, 0.0, 0.0}; + + //\sum{T} e**{ikT} <\phi_{ia}|d\phi_{k\beta}(T)> //??? + Vector3 tau1, tau2, dtau; + Vector3 dtau1, dtau2, tau0; + for (int T1 = 0; T1 < ucell.ntype; ++T1) + { + Atom *atom1 = &ucell.atoms[T1]; + for (int I1 = 0; I1 < atom1->na; ++I1) + { + tau1 = atom1->tau[I1]; + //GridD.Find_atom(tau1); + GridD.Find_atom(tau1, T1, I1); + int *T2arr = new int[GridD.getAdjacentNum() + 1]; + int *I2arr = new int[GridD.getAdjacentNum() + 1]; + for (int ad = 0; ad < GridD.getAdjacentNum() + 1; ++ad) + { + T2arr[ad] = GridD.getType(ad); + I2arr[ad] = GridD.getNatom(ad); + } + for (int ad = 0; ad < GridD.getAdjacentNum() + 1; ++ad) + { + //const int T2 = GridD.getType(ad); + //const int I2 = GridD.getNatom(ad); + Atom *atom2 = &ucell.atoms[T2arr[ad]]; + tau2 = GridD.getAdjacentTau(ad); + dtau = tau2 - tau1; + double distance = dtau.norm() * ucell.lat0; + double rcut = ORB.Phi[T1].getRcut() + ORB.Alpha[0].getRcut(); //Rcut is subject to ORB.Phi to keep dimension of S_mu_alpha same as Sloc + if (distance < rcut) + { + int iw1_all = ucell.itiaiw2iwt(T1, I1, 0); //iw1_all = combined index (it, ia, iw) + + for (int jj = 0; jj < atom1->nw * NPOL; ++jj) + { + const int jj0 = jj / NPOL; + const int L1 = atom1->iw2l[jj0]; + const int N1 = atom1->iw2n[jj0]; + const int m1 = atom1->iw2m[jj0]; + + //init iw2_all + int iw2_all = 0; + int iatom = 0; + for (int it = 0; it < T2arr[ad]; it++) + { + for (int ia = 0; ia < ucell.atoms[it].na; ia++) + { + iatom++; // cal how many atoms before ad in ucell + } + } + iatom += I2arr[ad]; + iw2_all = iatom * this->des_per_atom; + + for (int L2 = 0; L2 <= ORB.Alpha[0].getLmax(); ++L2) + { + for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); ++N2) + { + for (int m2 = 0; m2 < 2 * L2 + 1; ++m2) + { + olm[0] = olm[1] = olm[2] = 0.0; + if (!calc_deri) + { + UOT.snap_psialpha(olm, 0, tau1, + T1, L1, m1, N1, GridD.getAdjacentTau(ad), + T2arr[ad], L2, m2, N2); + if (GAMMA_ONLY_LOCAL) + { + this->set_S_mu_alpha(iw1_all, iw2_all, olm[0]); + } + } + ++iw2_all; + } //m2 + } //N2 + } //nw2(L2) + ++iw1_all; + } // nw1 + } // distance + } // ad + delete[] T2arr; + delete[] I2arr; + } // I1 + } // T1 + if (!GAMMA_ONLY_LOCAL) + { + WARNING_QUIT("LCAO_Descriptor::build_S_descriptor", "muti-kpoint method for descriptor is not implemented yet! "); + } + return; +} + +void LCAO_Descriptor::set_S_mu_alpha(const int &iw1_all, const int &iw2_all, const double &v) +{ + //const int ir = ParaO.trace_loc_row[iw1_all]; + //const int ic = ParaO.trace_loc_col[iw2_all]; + //no parellel yet + const int ir = iw1_all; + const int ic = iw2_all; + //const int index = ir * ParaO.ncol + ic; + long index; + if (KS_SOLVER == "genelpa" || KS_SOLVER == "scalapack_gvx") // save the matrix as column major format + { + index = ic * NLOCAL + ir; + } + else + { + index = ir * this->n_descriptor + ic; //row: lcao orbitals; col: descriptor basis + } + this->S_mu_alpha[index] += v; + return; +} + +void LCAO_Descriptor::cal_projected_DM() +{ + //step 1: get dm: the coefficient of wfc, not charge density + double *dm = new double[NLOCAL * NLOCAL]; + ZEROS(dm, NLOCAL * NLOCAL); + for (int i = 0; i < LOC.wfc_dm_2d.dm_gamma[0].nr; i++) + { + for (int j = 0; j < LOC.wfc_dm_2d.dm_gamma[0].nc; j++) + { + dm[i * NLOCAL + j] = LOC.wfc_dm_2d.dm_gamma[0](i, j); //only consider default NSPIN = 1 + } + } +/* + //===============test============== + cout << "test: out wfc_dm_2d.dm_gamma[0](i, j)" << endl; + for (int ir = 0; ir < NLOCAL; ir++) + { + for (int ic = 0; ic < NLOCAL; ic++) + { + cout << dm[ir * NLOCAL + ic] << " "; + } + cout << endl; + } + //===============\test============== +*/ + //step 2: get SS_alpha_mu and SS_nu_beta + double *ss = this->S_mu_alpha; //SS_nu_beta +/* + //===============test============== + cout << "test: out S_nu_beta" << endl; + for (int ir = 0; ir < NLOCAL; ir++) + { + for (int ic = 0; ic < this->n_descriptor; ic++) + { + cout << ss[ir * this->n_descriptor + ic] << " "; + } + cout << endl; + } + //===============\test============== +*/ + //step 3 : multiply + //cal ssT*DM*ss + + const long tmp_PDM_size = NLOCAL * this->n_descriptor; + double *tmp_PDM = new double[tmp_PDM_size]; + ZEROS(tmp_PDM, tmp_PDM_size); + const long PDM_size = this->n_descriptor * this->n_descriptor; + delete[] this->PDM; + this->PDM = new double[PDM_size]; + ZEROS(this->PDM, PDM_size); + + const char t = 'T'; //transpose + const char nt = 'N'; //non transpose + const double alpha = 1; + const double beta = 0; + double *a = dm; + double *b = ss; + double *c = tmp_PDM; + dgemm_(&nt, &nt, &NLOCAL, &n_descriptor, &NLOCAL, &alpha, a, &NLOCAL, b, &NLOCAL, &beta, c, &NLOCAL); //S_nu_nu*SS_nu_beta + a = ss; + b = c; + c = this->PDM; + dgemm_(&t, &nt, &n_descriptor, &n_descriptor, &NLOCAL, &alpha, a, &NLOCAL, b, &NLOCAL, &beta, c, &n_descriptor); //SS_alpha_mu*S_mu_mu*DM*S_nu_nu*SS_nu_beta +/* + //===============test============== + cout << "test: out PDM" << endl; + for (int ir = 0; ir < n_descriptor; ir++) + { + for (int ic = 0; ic < n_descriptor; ic++) + { + cout << this->PDM[ir * n_descriptor + ic] << " "; + } + cout << endl; + } + //===============\test============== +*/ + delete[] tmp_PDM; + delete[] dm; + return; +} + +void LCAO_Descriptor::cal_descriptor() +{ + delete[] d; + d = new double[this->n_descriptor]; + //==========print preparation============= + ofs_running << " print out each DM_Inl" << endl; + ofstream ofs; + stringstream ss; + ss << winput::spillage_outdir << "/" + << "projected_DM.dat"; + if (MY_RANK == 0) + { + ofs.open(ss.str().c_str()); + } + //==========print preparation============= + const int lmax = ORB.get_lmax_d(); + int id = 0; + for (int it = 0; it < ucell.ntype; it++) + { + for (int ia = 0; ia < ucell.atoms[it].na; ia++) + { + ofs << ucell.atoms[it].label << " atom_index " << ia + 1 << " n_descriptor " << this->des_per_atom << endl; + for (int l = 0; l <= lmax; l++) + { + int nmax = ORB.Alpha[0].getNchi(l); + for (int n = 0; n < nmax; n++) + { + const int dim = 2 * l + 1; + // descriptor for atom (it, ia) + ComplexMatrix des(dim, dim); + for (int m = 0; m < 2 * l + 1; m++) + { + const int ii = mu_index[it](ia, l, n, m); + for (int m2 = 0; m2 < 2 * l + 1; m2++) + { + const int jj = mu_index[it](ia, l, n, m2); + + long index = ii * this->n_descriptor + jj; + assert(index >= 0); + assert(index < this->n_descriptor * this->n_descriptor); + complex tmp(this->PDM[index], 0); + des(m, m2) += tmp; + } + } + + this->print_projected_DM(ofs, des, it, ia, l, n); + + //ofs_running << "dimension of des is " << 2 * l + 1 << endl; + if (l == 0) + { + this->d[id] = des(0, 0).real(); + ++id; + } + else + { + // diagonalizae + // assume des matrix is Hermitian + char jobz = 'N'; // eigenvalues only + char uplo = 'U'; // upper matrix is stored + int ndim = des.nr; + double *tmpd = new double[ndim](); + const int lwork = 2 * ndim; + complex *work = new complex[lwork](); + double *rwork = new double[3 * ndim - 2](); + int infor = 0; + // diag by calling zheev + LapackConnector::zheev(jobz, uplo, ndim, des, ndim, tmpd, work, lwork, rwork, &infor); + // put the eigenvalues into d (descriptor) + for (int idim = 0; idim < ndim; ++idim) + { + this->d[id] = tmpd[idim]; + ++id; + } + delete[] tmpd; + delete[] rwork; + delete[] work; + } + } //n + } //l + } //ia + } //it + this->print_descriptor(); + return; +} + +void LCAO_Descriptor::init_mu_index(void) +{ + ofs_running << " Initialize the mu index for deepks (lcao line)" << endl; + const int lmax = ORB.get_lmax_d(); + const int nmax = ORB.get_nchimax_d(); + assert(lmax >= 0); + assert(nmax >= 0); + ofs_running << " lmax = " << lmax << endl; + ofs_running << " nmax = " << nmax << endl; + + delete[] this->mu_index; + this->mu_index = new IntArray[ucell.ntype]; + + int mu = 0; + for (int it = 0; it < ucell.ntype; it++) + { + this->mu_index[it].create( + ucell.atoms[it].na, + lmax + 1, // l starts from 0 + nmax, + 2 * lmax + 1); // m ==> 2*l+1 + + ofs_running << "Type " << it + 1 + << " number_of_atoms " << ucell.atoms[it].na << endl; + + for (int ia = 0; ia < ucell.atoms[it].na; ia++) + { + for (int l = 0; l < lmax + 1; l++) + { + for (int n = 0; n < ORB.Alpha[0].getNchi(l); n++) + { + for (int m = 0; m < 2 * l + 1; m++) + { + this->mu_index[it](ia, l, n, m) = mu; + mu++; + } + } + } + } + } + assert(this->n_descriptor == mu); + ofs_running << "descriptors_per_atom " << this->des_per_atom << endl; + ofs_running << "total_descriptors " << this->n_descriptor << endl; + + return; +} + +void LCAO_Descriptor::print_projected_DM(ofstream &ofs, ComplexMatrix &des, const int &it, const int &ia, const int &l, const int &n) +{ + ofs << "L=" << l << " N=" << n << endl; + for (int i = 0; i < 2 * l + 1; i++) + { + for (int j = 0; j < 2 * l + 1; j++) + { + ofs << des(i, j).real() << " "; + } + ofs << endl; + } + return; +} +void LCAO_Descriptor::print_descriptor() +{ + TITLE("LCAO_Descriptor", "print_descriptor"); + ofstream ofs; + stringstream ss; + // the parameter 'winput::spillage_outdir' is read from INPUTw. + ss << winput::spillage_outdir << "/" + << "descriptor.dat"; + if (MY_RANK == 0) + { + ofs.open(ss.str().c_str()); + } + for (int it = 0; it < ucell.ntype; it++) + { + for (int ia = 0; ia < ucell.atoms[it].na; ia++) + { + ofs << ucell.atoms[it].label << " atom_index " << ia + 1 << " n_descriptor " << this->des_per_atom << endl; + int id0 = this->mu_index[it](ia, 0, 0, 0); + for (int id = id0; id < id0 + this->des_per_atom; ++id) + { + if ((id - id0) > 0 && (id - id0) % 8 == 0) + ofs << endl; + ofs << d[id] << " "; + } + ofs << endl << endl; + } + } + ofs_running << "descriptors are printed" << endl; + return; +} diff --git a/ABACUS.develop/source/src_lcao/LCAO_descriptor.h b/ABACUS.develop/source/src_lcao/LCAO_descriptor.h new file mode 100644 index 0000000000..c92c1b67d1 --- /dev/null +++ b/ABACUS.develop/source/src_lcao/LCAO_descriptor.h @@ -0,0 +1,59 @@ +#ifndef LCAO_DESCRIPTOR_H +#define LCAO_DESCRIPTOR_H + +#include "../src_global/intarray.h" +#include "../src_global/complexmatrix.h" + +//caoyu add 2021-03-29 +class LCAO_Descriptor +{ +public: + + LCAO_Descriptor(); + ~LCAO_Descriptor(); + + // cal S_alpha_mu: overlap between lcao basis Phi and descriptor basis Al + void build_S_descriptor(const bool &calc_deri); + + // cal PDM: S_alpha_mu * inv(Sloc) * DM * inv(Sloc) * S_nu_beta + void cal_projected_DM(void); + + // cal d: EIGENVALUE of PDM in block of I_n_l + void cal_descriptor(void); + void print_descriptor(void); + +private: + + // overlap between lcao and descriptor basis + double *S_mu_alpha; + + // projected density matrix + double *PDM; + + // descriptors + double *d; + + int n_descriptor; + + // \sum_L{Nchi(L)*(2L+1)} + int des_per_atom; + + IntArray *mu_index; + + void init_mu_index(void); + + void set_S_mu_alpha( + const int &iw1_all, + const int &iw2_all, + const double &v); + + void print_projected_DM( + ofstream &ofs, + ComplexMatrix &des, + const int &it, + const int &ia, + const int &l, + const int &n); +}; + +#endif diff --git a/ABACUS.develop/source/src_lcao/LCAO_gen_fixedH.cpp b/ABACUS.develop/source/src_lcao/LCAO_gen_fixedH.cpp index 3de837ddda..214756109f 100644 --- a/ABACUS.develop/source/src_lcao/LCAO_gen_fixedH.cpp +++ b/ABACUS.develop/source/src_lcao/LCAO_gen_fixedH.cpp @@ -357,7 +357,7 @@ void LCAO_gen_fixedH::test_Nonlocal() atom2->iw2l[ k0 ], // L2 atom2->iw2m[ k0 ], // m2 atom2->iw2n[ k0 ], // n2 - tau0, T0 + tau0, T0, ucell.atoms[T0].dion ); //vnltest[ mu * ParaO.ncol + nu ] += nlm[0]; @@ -545,7 +545,7 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) atom2->iw2l[ k0 ], // L2 atom2->iw2m[ k0 ], // m2 atom2->iw2n[ k0 ], // n2 - tau0, T0, + tau0, T0, ucell.atoms[T0].dion, nlm2, is0 //for soc ); @@ -586,7 +586,7 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) atom2->iw2l[ k0 ], // L2 atom2->iw2m[ k0 ], // m2 atom2->iw2n[ k0 ], // n2 - tau0, T0 + tau0, T0, ucell.atoms[T0].dion ); // sum all projectors for one atom. @@ -609,7 +609,7 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) atom1->iw2l[ j0 ], // L1 atom1->iw2m[ j0 ], // m1 atom1->iw2n[ j0 ], // N1 - tau0, T0 + tau0, T0, ucell.atoms[T0].dion ); @@ -649,11 +649,21 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) } -void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) +void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liuyu 2021-04-07 { TITLE("LCAO_gen_fixedH","build_Nonlocal_beta"); timer::tick ("LCAO_gen_fixedH","build_Nonlocal_beta",'G'); + matrix Rcut; + Rcut.create(ucell.ntype, ucell.ntype); + for(int i=0; i tau1 = GridD.getAdjacentTau(ad); const Atom* atom1 = &ucell.atoms[T1]; + const int nw1_tot = atom1->nw*NPOL; // use to label < mu | H | nu(prime) > - int nnr = LNNR.nlocstart[iat]; + //int nnr = LNNR.nlocstart[iat]; //(3) for (int ad2=0; ad2 < GridD.getAdjacentNum()+1 ; ad2++) { + //if(ad2 tau2 = GridD.getAdjacentTau(ad2); const Atom* atom2 = &ucell.atoms[T2]; + const int nw2_tot = atom2->nw*NPOL; Vector3 dtau = tau2 - tau1; double distance = dtau.norm() * ucell.lat0; - double rcut = ORB.Phi[T1].getRcut() + ORB.Phi[T2].getRcut(); + double rcut = Rcut(T1,T2); + //double rcut = ORB.Phi[T1].getRcut() + ORB.Phi[T2].getRcut(); if(distance < rcut) { // ------------- enter the nnr increaing zone -------------- - for (int j=0; jnw*NPOL; j++) + //for (int j=0; jnw*NPOL; j++) + for (int j=0; j atom2. - for (int k=0; knw*NPOL; k++) + //for (int k=0; knw*NPOL; k++) + for (int k=0; kiw2l[ k0 ], // L2 atom2->iw2m[ k0 ], // m2 atom2->iw2n[ k0 ], // n2 - ucell.atoms[T0].tau[I0], T0 + ucell.atoms[T0].tau[I0], T0, ucell.atoms[T0].dion ); - if(GAMMA_ONLY_LOCAL) - { + //if(GAMMA_ONLY_LOCAL) + //{ LM.set_HSgamma(iw1_all,iw2_all,nlm[0],'N');//N stands for nonlocal. - } - else - { - WARNING_QUIT("LCAO_gen_fixedH::build_Nonlocal_beta","not consistent with k point algorithm."); + //if(ad!=ad2) LM.set_HSgamma(iw2_all,iw1_all,nlm[0],'N'); //add by liuyu 20210406 + //} + // else + // { + // WARNING_QUIT("LCAO_gen_fixedH::build_Nonlocal_beta","not consistent with k point algorithm."); // assert( nnr < LNNR.nnr ); // LM.Hloc_fixedR[ nnr ] += nlm[0]; // ++nnr; - } + // } } else // calculate force { @@ -747,22 +764,22 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) atom2->iw2l[ k0 ], // L2 atom2->iw2m[ k0 ], // m2 atom2->iw2n[ k0 ], // n2 - ucell.atoms[T0].tau[I0], T0 + ucell.atoms[T0].tau[I0], T0, ucell.atoms[T0].dion ); - if(GAMMA_ONLY_LOCAL) - { + //if(GAMMA_ONLY_LOCAL) + //{ //add part of nonlocal ps derivatives to T matrix LM.set_force(iw1_all, iw2_all, nlm[0], nlm[1], nlm[2], 'N'); - } - else - { - WARNING_QUIT("LCAO_gen_fixedH::build_Nonlocal_beta","not consistent with k point algorithm."); + //} + //else + //{ + //WARNING_QUIT("LCAO_gen_fixedH::build_Nonlocal_beta","not consistent with k point algorithm."); //LM.DHloc_fixedR_x[ nnr ] += nlm[0]; //LM.DHloc_fixedR_y[ nnr ] += nlm[1]; //LM.DHloc_fixedR_z[ nnr ] += nlm[2]; - ++nnr; - } + //++nnr; + //} } }// end k }// j @@ -770,7 +787,7 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) }// ad2 // mohan add 2011-06-16 - if(!GAMMA_ONLY_LOCAL) // mohan fix bug 2011-06-26 + /*if(!GAMMA_ONLY_LOCAL) // mohan fix bug 2011-06-26 { if( iat < ucell.nat-1 ) { @@ -782,7 +799,7 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) WARNING_QUIT("build_Nonlocal_beta","nnr"); } } - } + }*/ }// ad }// end I0 }// end T0 diff --git a/ABACUS.develop/source/src_lcao/LOOP_elec.cpp b/ABACUS.develop/source/src_lcao/LOOP_elec.cpp index bc22cd4735..da728a60ae 100644 --- a/ABACUS.develop/source/src_lcao/LOOP_elec.cpp +++ b/ABACUS.develop/source/src_lcao/LOOP_elec.cpp @@ -20,6 +20,7 @@ #include "src_ri/exx_abfs.h" #include "src_ri/exx_opt_orb.h" #include "src_pw/vdwd2.h" +#include "src_pw/vdwd3.h" void LOOP_elec::solve_elec_stru(const int &istep) @@ -147,11 +148,12 @@ void LOOP_elec::solver(const int &istep) vdwd2.cal_energy(); en.evdw = vdwd2.get_energy(); } - // jiyy add 2019-05-18 - else if(vdwd3.vdwD3) + // jiyy add 2019-05-18, update 2021.05.02 + else if(vdwd3_para.flag_vdwd3) { - vdwd3.energy(); - en.evdw = vdwd3.energy_result; + Vdwd3 vdwd3(ucell,vdwd3_para); + vdwd3.cal_energy(); + en.evdw = vdwd3.get_energy(); } // self consistent calculations for electronic ground state diff --git a/ABACUS.develop/source/src_lcao/LOOP_ions.cpp b/ABACUS.develop/source/src_lcao/LOOP_ions.cpp index 42e865710d..31e62e301a 100644 --- a/ABACUS.develop/source/src_lcao/LOOP_ions.cpp +++ b/ABACUS.develop/source/src_lcao/LOOP_ions.cpp @@ -13,6 +13,8 @@ #include "ELEC_scf.h" #include "src_global/sltk_atom_arrange.h" #include "src_pw/vdwd2.h" +#include "src_pw/vdwd3.h" +#include "LCAO_descriptor.h" LOOP_ions::LOOP_ions() {} @@ -108,32 +110,10 @@ void LOOP_ions::opt_ions(void) time_t eend = time(NULL); - // PLEASE move the details of CE to other places - // mohan add 2021-03-25 - //xiaohui add 2014-07-07, for second-order extrapolation - int iat=0; + //for second-order extrapolation if(CALCULATION=="relax" || CALCULATION=="cell-relax") { - for(int it = 0;it < ucell.ntype;it++) - { - Atom* atom = &ucell.atoms[it]; - for(int ia =0;ia< ucell.atoms[it].na;ia++) - { - CE.pos_old2[3*iat ] = CE.pos_old1[3*iat ]; - CE.pos_old2[3*iat+1] = CE.pos_old1[3*iat+1]; - CE.pos_old2[3*iat+2] = CE.pos_old1[3*iat+2]; - - CE.pos_old1[3*iat ] = CE.pos_now[3*iat ]; - CE.pos_old1[3*iat+1] = CE.pos_now[3*iat+1]; - CE.pos_old1[3*iat+2] = CE.pos_now[3*iat+2]; - - CE.pos_now[3*iat ] = atom->tau[ia].x*ucell.lat0; - CE.pos_now[3*iat+1] = atom->tau[ia].y*ucell.lat0; - CE.pos_now[3*iat+2] = atom->tau[ia].z*ucell.lat0; - - iat++; - } - } + CE.update_all_pos(ucell); } // PLEASE design a proper interface to output potentials, @@ -153,6 +133,14 @@ void LOOP_ions::opt_ions(void) { this->output_HS_R(); //LiuXh add 2019-07-15 } + //caoyu add 2021-03-31 + if (INPUT.out_descriptor) + { + LCAO_Descriptor ld; + ld.build_S_descriptor(0); //derivation not needed yet + ld.cal_projected_DM(); + ld.cal_descriptor(); + } time_t fstart = time(NULL); if (CALCULATION=="scf" || CALCULATION=="relax" || CALCULATION=="cell-relax") @@ -164,21 +152,9 @@ void LOOP_ions::opt_ions(void) // PLEASE move the details of CE to other places // mohan add 2021-03-25 //xiaohui add 2014-07-07, for second-order extrapolation - iat=0; if(FORCE) { - for(int it = 0;it < ucell.ntype;it++) - { - Atom* atom = &ucell.atoms[it]; - for(int ia =0;ia< ucell.atoms[it].na;ia++) - { - CE.pos_next[3*iat ] = atom->tau[ia].x*ucell.lat0; - CE.pos_next[3*iat+1] = atom->tau[ia].y*ucell.lat0; - CE.pos_next[3*iat+2] = atom->tau[ia].z*ucell.lat0; - - iat++; - } - } + CE.save_pos_next(ucell); } if(OUT_LEVEL=="i") @@ -225,7 +201,7 @@ void LOOP_ions::opt_ions(void) } // mohan update 2021-02-10 - hm.orb_con.clear_after_ions(); + hm.orb_con.clear_after_ions(UOT, ORB, INPUT.out_descriptor); timer::tick("LOOP_ions","opt_ions",'B'); return; @@ -273,7 +249,7 @@ bool LOOP_ions::force_stress( } else // ions are not converged { - CE.istep = istep; + CE.update_istep(istep); CE.extrapolate_charge(); if(pot.extra_pot=="dm") @@ -387,7 +363,7 @@ xiaohui modify 2014-08-09*/ } else { - CE.istep = force_step; + CE.update_istep(force_step); CE.extrapolate_charge(); if(pot.extra_pot=="dm") @@ -472,10 +448,11 @@ void LOOP_ions::final_scf(void) vdwd2.cal_energy(); en.evdw = vdwd2.get_energy(); } - else if(vdwd3.vdwD3) //jiyy add 2019-05-18 + else if(vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 { - vdwd3.energy(); - en.evdw = vdwd3.energy_result; + Vdwd3 vdwd3(ucell,vdwd3_para); + vdwd3.cal_energy(); + en.evdw = vdwd3.get_energy(); } diff --git a/ABACUS.develop/source/src_lcao/ORB_atomic.cpp b/ABACUS.develop/source/src_lcao/ORB_atomic.cpp index 9d68cbfb44..2cd425c7f9 100644 --- a/ABACUS.develop/source/src_lcao/ORB_atomic.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_atomic.cpp @@ -1,7 +1,3 @@ -//========================================================= -//AUTHOR : liaochen -//DATE : 2008-11-12 -//========================================================= #include "ORB_atomic.h" Vector3 Numerical_Orbital::R1; diff --git a/ABACUS.develop/source/src_lcao/ORB_atomic.h b/ABACUS.develop/source/src_lcao/ORB_atomic.h index 6f4e2defea..3763daa701 100644 --- a/ABACUS.develop/source/src_lcao/ORB_atomic.h +++ b/ABACUS.develop/source/src_lcao/ORB_atomic.h @@ -1,12 +1,11 @@ -//========================================================= -//AUTHOR : liaochen -//DATE : 2008-11-12 -//Last Update : 2009-4-23 -//========================================================= #ifndef NUMERICAL_ORBITAL_H #define NUMERICAL_ORBITAL_H -#include "../src_pw/tools.h" +#include +using namespace std; + +#include "../src_global/intarray.h" +#include "../src_global/vector3.h" #include "ORB_atomic_lm.h" //========================================================= diff --git a/ABACUS.develop/source/src_lcao/ORB_atomic_lm.cpp b/ABACUS.develop/source/src_lcao/ORB_atomic_lm.cpp index 7a6d724c19..f053668714 100644 --- a/ABACUS.develop/source/src_lcao/ORB_atomic_lm.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_atomic_lm.cpp @@ -1,10 +1,8 @@ -//========================================================= -//AUTHOR : liaochen, mohan -//DATE : 2008-11-12 -//========================================================= #include "ORB_atomic_lm.h" -#include "src_global/sph_bessel_recursive.h" -#include "src_global/lapack_connector.h" +#include "../src_global/sph_bessel_recursive.h" +#include "../src_global/lapack_connector.h" +#include "../src_global/timer.h" +#include "../src_global/math_integral.h" #include Numerical_Orbital_Lm::Numerical_Orbital_Lm() @@ -27,12 +25,7 @@ Numerical_Orbital_Lm::Numerical_Orbital_Lm() } Numerical_Orbital_Lm::~Numerical_Orbital_Lm() -{ - if(test_deconstructor) - { - cout << " ~Numerical_Orbital_Lm()" << endl; - } -} +{} void Numerical_Orbital_Lm::set_orbital_info ( @@ -217,10 +210,14 @@ void Numerical_Orbital_Lm::extra_uniform(const double &dr_uniform_in) this->psi_uniform.resize(nr_uniform,0); // do interpolation here to make grid more dense + +#ifdef __OPENMP #pragma omp parallel for schedule(static) +#endif for (int ir = 0; ir < this->nr_uniform; ir++) { - const double psi_uniform_tmp = Mathzone_Add1::Uni_RadialF(VECTOR_TO_PTR(this->psi), this->nr, this->rab[0], ir * dr_uniform); + const double psi_uniform_tmp = + Mathzone_Add1::Uni_RadialF(VECTOR_TO_PTR(this->psi), this->nr, this->rab[0], ir * dr_uniform); this->psi_uniform[ir] = psi_uniform_tmp; // this->psi_uniform[ir] = Mathzone::Polynomial_Interpolation(this->psi, this->nr, this->rab[0], ir * dr_uniform); } @@ -396,7 +393,7 @@ void Numerical_Orbital_Lm::cal_kradial(void) integrated_func[ir] = this->psir[ir] * this->r_radial[ir] * jl[ir]; } - Mathzone::Simpson_Integral( + Integral::Simpson_Integral( this->nr, integrated_func, VECTOR_TO_PTR(this->rab), @@ -450,7 +447,7 @@ void Numerical_Orbital_Lm::cal_kradial_sbpool(void) const vector &jlk = jl[ik]; for (int ir = 0; ir < nr; ir++) integrated_func[ir] = psir2[ir] * jlk[ir]; - Mathzone::Simpson_Integral( + Integral::Simpson_Integral( this->nr, VECTOR_TO_PTR(integrated_func), dr, @@ -468,16 +465,22 @@ void Numerical_Orbital_Lm::cal_kradial_sbpool(void) // dr must be all the same for Sph_Bessel_Recursive_Pool const double dr = this->rab[0]; + for( int ir=1; irnr; ++ir ) + { assert( dr == this->rab[ir] ); + } Sph_Bessel_Recursive::D2* pSB = nullptr; for( auto & sb : Sph_Bessel_Recursive_Pool::D2::sb_pool ) + { if( this->dk * dr == sb.get_dx() ) { pSB = &sb; break; } + } + if(!pSB) { Sph_Bessel_Recursive_Pool::D2::sb_pool.push_back({}); @@ -491,20 +494,45 @@ void Numerical_Orbital_Lm::cal_kradial_sbpool(void) vector r_tmp(nr); for( int ir=0; ir!=nr; ++ir ) + { r_tmp[ir] = this->psir[ir] * this->r_radial[ir] * this->rab[ir]; + } + constexpr double one_three=1.0/3.0, two_three=2.0/3.0, four_three=4.0/3.0; - r_tmp[0]*=one_three; r_tmp[nr-1]*=one_three; + r_tmp[0]*=one_three; + r_tmp[nr-1]*=one_three; + for( int ir=1; ir!=nr-1; ++ir ) + { r_tmp[ir] *= (ir&1) ? four_three : two_three; + } +#ifdef __NORMAL + // need to be checked (avoid using Lapack) + for(int ik=0; iknr, VECTOR_TO_PTR(r_tmp), 1, VECTOR_TO_PTR(jl[ik]), 1 ) ; + const double psi_f_tmp = + pref * LapackConnector::dot( this->nr, VECTOR_TO_PTR(r_tmp), 1, VECTOR_TO_PTR(jl[ik]), 1 ) ; this->psif[ik] = psi_f_tmp; this->psik[ik] = psi_f_tmp * k_radial[ik]; this->psik2[ik] = this->psik[ik] * k_radial[ik]; } +#endif + return; } // Peize Lin add 2017-12-11 @@ -568,7 +596,7 @@ void Numerical_Orbital_Lm::norm_test(void)const double sumr = 0.0; //double sumk = 0.0; - Mathzone::Simpson_Integral(this->nr, f, VECTOR_TO_PTR(this->rab), sumr); + Integral::Simpson_Integral(this->nr, f, VECTOR_TO_PTR(this->rab), sumr); delete[] f; f = new double[nk]; @@ -577,7 +605,7 @@ void Numerical_Orbital_Lm::norm_test(void)const f[ik] = this->psik[ik] * this->psik[ik]; } -// Mathzone::Simpson_Integral(this->nk, f, this->k_radial, sumk); +// Integral::Simpson_Integral(this->nk, f, this->k_radial, sumk); //means nothing. //ofs_running << setw(12) << sumk << endl; diff --git a/ABACUS.develop/source/src_lcao/ORB_control.cpp b/ABACUS.develop/source/src_lcao/ORB_control.cpp index 302e93083f..a094b42411 100644 --- a/ABACUS.develop/source/src_lcao/ORB_control.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_control.cpp @@ -1,22 +1,32 @@ -#include "../src_pw/tools.h" -#include "../src_pw/global.h" +//#include "../src_pw/tools.h" #include "ORB_control.h" -#include "src_global/sltk_atom_arrange.h" +//#include "src_global/sltk_atom_arrange.h" #include "ORB_gen_tables.h" #include "build_st_pw.h" +#include "../src_pdiag/pdiag_double.h" + +//#include "../src_pw/global.h" ORB_control::ORB_control() {} ORB_control::~ORB_control() -{ - if(test_deconstructor) - { - cout << " ~ORB_control()" << endl; - } -} +{} -void ORB_control::set_orb_tables(void) +void ORB_control::set_orb_tables( + ORB_gen_tables &OGT, + LCAO_Orbitals &orb, + const int &ntype, // mohan add 2021-04-26 + const int &lmax, // mohan add 2021-04-26 + const double &lcao_ecut_in, // mohan add 2021-04-16 + const double &lcao_dk_in, // mohan add 2021-04-16 + const double &lcao_dr_in, // mohan add 2021-04-16 + const double &lcao_rmax_in, // mohan add 2021-04-16 + const double &lat0, + const int &out_descriptor, + const int &out_r_matrix, + const int &Lmax_exx, + const int &my_rank) // mohan add 2021-04-26 { TITLE("ORB_control","set_orb_tables"); timer::tick("ORB_control","set_orb_tables",'B'); @@ -25,7 +35,27 @@ void ORB_control::set_orb_tables(void) // (1) FUNCTION : use 'info' to generate 'Numerical Orbital' // (1) RESULT : We have 'Numerical Orbital' for calculate S-table and T-table. //============================================================================= - ORB.Read_Orbitals(); + + // mohan add 2021-04-16 + assert(ntype>0); + assert(lmax>=0); + assert(lcao_ecut_in>0.0); + assert(lcao_dk_in>0.0); + assert(lcao_dr_in>0.0); + assert(lcao_rmax_in>0.0); + + // mohan add 2021-04-16 + orb.ecutwfc = lcao_ecut_in; + orb.dk = lcao_dk_in; + orb.dR = lcao_dr_in; + orb.Rmax = lcao_rmax_in; + + orb.Read_Orbitals( + ntype, + lmax, + out_descriptor, + out_r_matrix, + my_rank); if(CALCULATION=="test") { @@ -34,7 +64,7 @@ void ORB_control::set_orb_tables(void) } //============================================================================= - // (2) FUNCTION : Generate Gaunt_Coefficients and S-table using UOT.init + // (2) FUNCTION : Generate Gaunt_Coefficients and S-table using OGT.init // Must have 'Numerical Orbital' infomation // (2) RESULT : we have tabulated S table for use. //============================================================================= @@ -43,23 +73,30 @@ void ORB_control::set_orb_tables(void) // 1: generate overlap table // 2: generate kinetic table // 3: generate overlap & kinetic table - UOT.gen_tables(job0); + OGT.gen_tables(job0, orb, Lmax_exx, out_descriptor); // init lat0, in order to interpolated value from this table. - UOT.set_unit(ucell.lat0); + + assert(lat0>0.0); + OGT.set_unit(lat0); timer::tick("ORB_control","set_orb_tables",'B'); return; } -void ORB_control::clear_after_ions(void) +void ORB_control::clear_after_ions( + ORB_gen_tables &OGT, + LCAO_Orbitals &orb, + const int &out_descriptor) { TITLE("ORB_control","clear_after_ions"); - UOT.MOT.Destroy_Table(); - UOT.tbeta.Destroy_Table_Beta(); - //caoyu add 2021-03-18 - if (INPUT.out_descriptor && BASIS_TYPE == "lcao") { - UOT.talpha.Destroy_Table_Alpha(); + OGT.MOT.Destroy_Table(orb); + OGT.tbeta.Destroy_Table_Beta(orb); + + //caoyu add 2021-03-18 + if (out_descriptor>0) + { + OGT.talpha.Destroy_Table_Alpha(); } return; } diff --git a/ABACUS.develop/source/src_lcao/ORB_control.h b/ABACUS.develop/source/src_lcao/ORB_control.h index c69397bc1d..4fbc0aa075 100644 --- a/ABACUS.develop/source/src_lcao/ORB_control.h +++ b/ABACUS.develop/source/src_lcao/ORB_control.h @@ -1,14 +1,8 @@ -//========================================================== -// AUTHOR : mohan, ywcui -// Last Update: 2021-02-10 -//========================================================== #ifndef ORB_CONTROL_H #define ORB_CONTROL_H -#include "../src_pw/tools.h" - #include "ORB_gen_tables.h" -#include "../src_pdiag/pdiag_double.h" +#include "ORB_read.h" class ORB_control { @@ -19,8 +13,25 @@ class ORB_control ~ORB_control(); // Generate the S(overlap),T,NL matrix. - void set_orb_tables(); - void clear_after_ions(); + void set_orb_tables( + ORB_gen_tables &OGT, + LCAO_Orbitals &orb, + const int &ntype, // number of speceies, mohan add 2021-04-26 + const int &lmax, // value of Lmax for basis, mohan add 2021-04-26 + const double &lcao_ecut_in, // mohan add 2021-04-16 + const double &lcao_dk_in, // mohan add 2021-04-16 + const double &lcao_dr_in, // mohan add 2021-04-16 + const double &lcao_rmax_in, // mohan add 2021-04-16 + const double &lat0, + const int &out_descriptor, // mohan add 2021-04-25 + const int &out_r_matrix, // mohan add 2021-04-26 + const int &Lmax_exx, + const int &my_rank); // mohan add 2021-04-26; + + void clear_after_ions( + ORB_gen_tables &OGT, + LCAO_Orbitals &orb, + const int &out_descriptor); }; #endif diff --git a/ABACUS.develop/source/src_lcao/ORB_gaunt_table.cpp b/ABACUS.develop/source/src_lcao/ORB_gaunt_table.cpp index b36b373ff0..411b3cd502 100644 --- a/ABACUS.develop/source/src_lcao/ORB_gaunt_table.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_gaunt_table.cpp @@ -1,4 +1,12 @@ +#include +#include #include "ORB_gaunt_table.h" +#include "../src_global/timer.h" +#include "../src_global/memory.h" +#include "../src_global/mathzone.h" +#include "../src_global/global_function.h" +#include "../src_global/vector3.h" +#include "../src_global/constants.h" ORB_gaunt_table::ORB_gaunt_table(){} ORB_gaunt_table::~ORB_gaunt_table(){} @@ -37,64 +45,30 @@ void ORB_gaunt_table::init_Gaunt(const int &lmax) Gaunt_Coefficients(dim1, dim2, dim) = this->Get_Gaunt_SH (L1, m1, L2, m2, L, m); - - /* - if (dim1 == 1 && dim2 == 1 && dim == 4) - { - cout << "\nGaunt_Coef = " << Gaunt_Coefficients (dim1, dim2, dim) << endl; - cout << "\nGet_Gaunt_SH = " << Get_Gaunt_SH (L1, m1, L2, m2, L, m) << endl; - } - */ - - // Gaunt_Coefficients(dim1, dim2, dim) = - // this->Cal_Gaunt_single(L1, m1, L2, m2, L, m, 0.0, PI, 0.0, TWO_PI); - - //test -// double G_revers = this->Cal_Gaunt_single(L2, m2, L1, m1, L, m, 0.0, pi, 0.0, tpi); - -// cout << Gaunt_Coefficients(dim1, dim2, dim3) << setw(20) << G_revers << endl; - - /* - //test - int M1, M2, M; - if(m1 % 2 == 0) M1 = - m1 / 2; - else M1 = (m1+1) / 2; - if(m2 % 2 == 0) M2 = - m2 / 2; - else M2 = (m2+1) / 2; - if(m % 2 == 0) M = - m / 2; - else M = (m+1) / 2; - */ - - /* - double G1 = Get_Gaunt_SH(L1, m1, L2, m2, L, m); - - if( fabs(Gaunt_Coefficients(dim1, dim2, dim) - G1) > 1e-5) - { - cout << "\nl1 = " << L1 << " m1 = " << m1 << " l2 = " << L2 << " m2 = " << m2 - << " L = " << L << " M = " << m << endl; - - cout << Gaunt_Coefficients(dim1, dim2, dim) << setw(20) << G1 << setw(20) - << Gaunt_Coefficients(dim1, dim2, dim) - G1 << endl; - } - */ - } - } - } - } - } - } + }// m2 + }// L2 + }// m1 + }// L1 + }// m + }// L timer::tick("ORB_gaunt_table", "init_Gaunt",'D'); return; } + double ORB_gaunt_table::Cal_Gaunt_single ( - const int &L1, const int &m1, - const int &L2, const int &m2, - const int &L, const int &m, - const double &s1, const double &e1, - const double &s2, const double &e2 + const int &L1, + const int &m1, + const int &L2, + const int &m2, + const int &L, + const int &m, + const double &s1, + const double &e1, + const double &s2, + const double &e2 ) { timer::tick("ORB_gaunt_table", "Cal_Gaunt_single"); @@ -121,7 +95,6 @@ double ORB_gaunt_table::Cal_Gaunt_single for (int j = 0;j < 16;j++) { double theta = ((s1 + e1) + (e1 - s1) * absc[i]) / 2; - //double phi = ((s2 + e2) + (e2 - s2) * absc[j]) / 2; result += weight[i] * weight[j] * sin(theta) * this->Ylm_Gaunt( this->get_lm_index(L1, m1), 16 * i + j) * @@ -135,11 +108,14 @@ double ORB_gaunt_table::Cal_Gaunt_single return result; } + void ORB_gaunt_table::init_Ylm_Gaunt ( const int &lmax, - const double &s1, const double &e1, - const double &s2, const double &e2 + const double &s1, + const double &e1, + const double &s2, + const double &e2 ) { TITLE("ORB_gaunt_table", "init_Ylm_Gaunt"); @@ -153,12 +129,6 @@ void ORB_gaunt_table::init_Ylm_Gaunt 0.09501250983763744, 0.2816035507792589, 0.4580167776572274, 0.6178762444026438, 0.755404408355003, 0.8656312023878318, 0.9445750230732326, 0.9894009349916499 }; - //static double weight[16] = { - // 0.02715245941175406, 0.06225352393864778, 0.0951585116824929, 0.1246289712555339, - // 0.1495959888165768, 0.1691565193950026, 0.1826034150449236, 0.1894506104550685, - // 0.1894506104550685, 0.1826034150449236, 0.1691565193950026, 0.1495959888165768, - // 0.1246289712555339, 0.0951585116824929, 0.06225352393864778, 0.02715245941175406 }; - //initialization of ylm_map Vector3 g_gaunt[256]; @@ -182,21 +152,25 @@ void ORB_gaunt_table::init_Ylm_Gaunt return; } -int ORB_gaunt_table::get_lm_index(const int l, const int m) + +int ORB_gaunt_table::get_lm_index( + const int l, + const int m) { return l*l+m; } + /********************** //Rasch and Yu's Method ***********************/ - //total pointers int ORB_gaunt_table::P_EL(const int& L) { return (L+1) * (L+2) * (L+3) * (L+4) / 24; } + //effective pointers int ORB_gaunt_table::EP_EL(const int& L) { @@ -204,6 +178,7 @@ int ORB_gaunt_table::EP_EL(const int& L) else return (L+1) * (L+3) * (L+5) * (3*L+5) / 192; } + int ORB_gaunt_table::index_func ( const int& l1, @@ -219,6 +194,7 @@ int ORB_gaunt_table::index_func return aux1 + aux2 + aux3 + m3; } + void ORB_gaunt_table::init_Gaunt_CH(const int& Lmax) { TITLE("ORB_gaunt_table","init_Gaunt_CH"); @@ -272,15 +248,16 @@ void ORB_gaunt_table::init_Gaunt_CH(const int& Lmax) } ic1++; - } - } - } - } + }// m3 + }// l3 + }// l2 + } // l1 timer::tick("ORB_gaunt_table","init_Gaunt_CH",'D'); return; } + //using wigner 3j expression double ORB_gaunt_table::Calc_Gaunt_CH ( @@ -324,6 +301,7 @@ double ORB_gaunt_table::Calc_Gaunt_CH timer::tick("ORB_gaunt_table","Calc_Gaunt_CH"); } + double ORB_gaunt_table::Get_Gaunt_CH ( const int& l1, @@ -382,6 +360,7 @@ double ORB_gaunt_table::Get_Gaunt_CH catch( out_of_range ){ return 0; } } + //Input value //m1, m2, m3 are restricted within 0 to 2l+1 //and should be transformed first @@ -466,19 +445,6 @@ double ORB_gaunt_table::Get_Gaunt_SH timer::tick("ORB_gaunt_table","Get_Gaunt_SH"); } -/* // Peize Lin delete 2016-08-26 -void ORB_gaunt_table::ZEROS() -{ - for(int ir = 0; ir < 5000; ir++) - { - for(int ic = 0; ic < 30; ic++) - { - Gaunt_CH[ir][ic] = 0.0; - } - } - return; -} -*/ double ORB_gaunt_table::Fact(const int& n) { @@ -490,7 +456,12 @@ double ORB_gaunt_table::Fact(const int& n) return val; } -void ORB_gaunt_table::Swap(int& l1, int& m1, int& l2, int & m2) + +void ORB_gaunt_table::Swap( + int& l1, + int& m1, + int& l2, + int & m2) { int tmp1, tmp2; if(l1 >= l2) return; @@ -508,6 +479,7 @@ void ORB_gaunt_table::Swap(int& l1, int& m1, int& l2, int & m2) return; } + int ORB_gaunt_table::Index_M(const int& m) { if(m % 2 == 0) return (- m / 2); diff --git a/ABACUS.develop/source/src_lcao/ORB_gaunt_table.h b/ABACUS.develop/source/src_lcao/ORB_gaunt_table.h index aa09f9c51e..0f0b265eb3 100644 --- a/ABACUS.develop/source/src_lcao/ORB_gaunt_table.h +++ b/ABACUS.develop/source/src_lcao/ORB_gaunt_table.h @@ -1,12 +1,9 @@ -//========================================================= -//AUTHOR : Mohan -//DATE : 2009-04-23 -//========================================================= #ifndef ORB_GAUNT_TABLE_H #define ORB_GAUNT_TABLE_H -#include "../src_pw/tools.h" #include +#include "../src_global/realarray.h" +#include "../src_global/matrix.h" class ORB_gaunt_table { @@ -59,52 +56,64 @@ class ORB_gaunt_table //============================================================ // (1) Make Ylm_Gaunt Table. //============================================================ - void init_Ylm_Gaunt(const int &lmax, const double &s1,const double &e1, - const double &s2,const double &e2); + void init_Ylm_Gaunt( + const int &lmax, + const double &s1, + const double &e1, + const double &s2, + const double &e2); //============================================================ // (2) Use Ylm_Gaunt to calculate Gaunt Coefficinets element //============================================================ double Cal_Gaunt_single( - const int &l1, const int &m1, - const int &l2, const int &m2, - const int &l, const int &m, - const double &s1, const double &e1, - const double &s2, const double &e2); + const int &l1, + const int &m1, + const int &l2, + const int &m2, + const int &l, + const int &m, + const double &s1, + const double &e1, + const double &s2, + const double &e2); //============================================================ // (3) Make the whole Gaunt Coefficients table //============================================================ void init_Gaunt(const int &lmax); - //======================================================== // Small function //======================================================== static int get_lm_index(const int l, const int m); + static int Index_M(const int& m); private: - //Index Function - //Yu's mehtod + // Index Function + // Yu's mehtod // Peize Lin delete void ZEROS(); 2016-08-26 int P_EL(const int& L); + int EP_EL(const int& L); + int index_func( - const int& l1, - const int& l2, - const int& l3, - const int& m3 ); + const int& l1, + const int& l2, + const int& l3, + const int& m3 ); double Fact(const int& n); + void Swap( - int& l1, - int& m1, - int& l2, - int& m2 ); - + int& l1, + int& m1, + int& l2, + int& m2 ); + //2*Lmax+1 std::map> Gaunt_CH; // Peize Lin update 2016-08-26 diff --git a/ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp b/ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp index c9b2ff6a32..e1e0eab6a7 100644 --- a/ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp @@ -1,1003 +1,1045 @@ -#include "src_pw/global.h" -#include "ORB_read.h" -#include "ORB_gen_tables.h" -#include "src_global/ylm.h" - -// here is a member of ORB_gen_tables class -ORB_gen_tables UOT; - -ORB_gen_tables::ORB_gen_tables(){} -ORB_gen_tables::~ORB_gen_tables(){} - -// call in hamilt_linear::init_before_ions. -void ORB_gen_tables::gen_tables( const int &job0 ) -{ - TITLE("ORB_gen_tables","gen_tables"); - timer::tick("ORB_gen_tables","gen_tables",'C'); - - ofs_running << "\n SETUP THE TWO-CENTER INTEGRATION TABLES" << endl; - - //========================================= - // (1) MOT: make overlap table. - //========================================= - MOT.allocate( - ORB.get_ntype(),// number of atom types - ORB.get_lmax(),// max L used to calculate overlap - ORB.get_kmesh(), // kpoints, for integration in k space - ORB.get_Rmax(),// max value of radial table - ORB.get_dR(),// delta R, for making radial table - ORB.get_dk() ); // delta k, for integration in k space - - tbeta.allocate( - ORB.get_ntype(),// number of atom types - ORB.get_lmax(),// max L used to calculate overlap - ORB.get_kmesh(), // kpoints, for integration in k space - ORB.get_Rmax(),// max value of radial table - ORB.get_dR(),// delta R, for making radial table - ORB.get_dk() ); // delta k, for integration in k space - - //caoyu add 2021-03-18 - if (INPUT.out_descriptor && BASIS_TYPE == "lcao") { - talpha.allocate( - ORB.get_ntype(),// number of atom types - ORB.get_lmax(),// max L used to calculate overlap - ORB.get_kmesh(), // kpoints, for integration in k space - ORB.get_Rmax(),// max value of radial table - ORB.get_dR(),// delta R, for making radial table - ORB.get_dk()); // delta k, for integration in k space - } - - // OV: overlap - MOT.init_OV_Tpair(); - MOT.init_OV_Opair(); - - // NL: nonlocal - tbeta.init_NL_Tpair(); - tbeta.init_NL_Opair(); // add 2009-5-8 - - //caoyu add 2021-03-18 - // DS: Descriptor - if (INPUT.out_descriptor && BASIS_TYPE == "lcao") { - talpha.init_DS_Opair(); - talpha.init_DS_2Lplus1(); - } - - //========================================= - // (2) init Ylm Coef - //========================================= - //liaochen add 2010/4/29 - Ylm::set_coefficients (); - - // Peize Lin update 2016-01-26 - int Lmax_used, Lmax; - MOT.init_Table_Spherical_Bessel (2,1, Lmax_used, Lmax); - - //calculate S(R) for interpolation - MOT.init_Table(job0); - tbeta.init_Table_Beta( MOT.pSB );// add 2009-5-8 - - //caoyu add 2021-03-18 - if (INPUT.out_descriptor && BASIS_TYPE == "lcao") { - talpha.init_Table_Alpha(MOT.pSB); - talpha.print_Table_DSR(); - } - - //========================================= - // (3) make Gaunt coefficients table - //========================================= - - const int lmax = (Lmax_used-1) / 2 ; - //MGT.init_Ylm_Gaunt(ORB.get_lmax()+1, 0.0,PI,0.0,TWO_PI); - MGT.init_Gaunt_CH( lmax ); - //MGT.init_Gaunt(ORB.get_lmax()+1); - MGT.init_Gaunt( lmax ); - - - - timer::tick("ORB_gen_tables","gen_tables",'C'); - return; -} - -void ORB_gen_tables::snap_psibeta( - double nlm[], - const int& job, - const Vector3 &R1, - const int &T1, - const int &L1, - const int &m1, - const int &N1, - const Vector3 &R2, - const int &T2, - const int &L2, - const int &m2, - const int &N2, - const Vector3 &R0,// The projector. - const int &T0, - complex *nlm1, - const int is) const -{ - //TITLE ("ORB_gen_tables","snap_psibeta"); - - //optimized by zhengdy-soc - if(NSPIN==4 && ORB.Beta[T0].get_count_soc(is)==0) - { - return; - } - - timer::tick ("ORB_gen_tables","snap_psibeta",'X'); - - bool has_so = 0; - if(ORB.Beta[T0].get_count_soc(0)>0 ) has_so = 1; - - const int nproj = ORB.nproj[T0]; - bool *calproj = new bool[nproj]; - int* rmesh1 = new int[nproj]; - int* rmesh2 = new int[nproj]; - - //rcut of orbtials and projectors - const double Rcut1 = ORB.Phi[T1].getRcut(); - const double Rcut2 = ORB.Phi[T2].getRcut(); - - //in our calculation, we always put orbital phi at the left side of - //because = - const Vector3 dRa = (R0-R1)*this->lat0 ; - const Vector3 dRb = (R0-R2)*this->lat0 ; - - double distance10 = dRa.norm(); - double distance20 = dRb.norm(); - - // mohan add 2011-03-10 - // because the table length is different accordint to each length - // of projector, so sometimes some shorter projectors need not be - // calculated. - bool all_out = true; - for(int ip=0; ip (Rcut1 + Rcut0) || distance20 > (Rcut2 + Rcut0) ) - { - calproj[ip] = false; - } - else - { - all_out = false; - calproj[ip] = true; - //length of table for interpolation - rmesh1[ip] = tbeta.get_rmesh(Rcut1, Rcut0); - rmesh2[ip] = tbeta.get_rmesh(Rcut2, Rcut0); - } - } - - if(all_out) - { - delete[] calproj; - delete[] rmesh1; - delete[] rmesh2; - timer::tick ("ORB_gen_tables","snap_psibeta",'X'); - return; - } - - - //FOR INTERPOLATION - double* curr; //current pointer - int iqa, iqb; - double psa, psb; - double x0a,x1a,x2a,x3a,x123a,x120a,x032a,x031a; - double x0b,x1b,x2b,x3b,x123b,x120b,x032b,x031b; - - psa = distance10 / tbeta.dr; - iqa = static_cast(psa); - x0a = psa - static_cast(iqa); - x1a = 1.0 - x0a; - x2a = 2.0 - x0a; - x3a = 3.0 - x0a; - x123a = x1a*x2a*x3a/6.0; - x120a = x1a*x2a*x0a/6.0; - x032a = x0a*x3a*x2a/2.0; - x031a = x0a*x3a*x1a/2.0; - - psb = distance20 / tbeta.dr; - iqb = (int) psb; - x0b = psb - (double)iqb ; - x1b = 1.0 - x0b; - x2b = 2.0 - x0b; - x3b = 3.0 - x0b; - x123b = x1b*x2b*x3b/6.0; - x120b = x1b*x2b*x0b/6.0; - x032b = x0b*x3b*x2b/2.0; - x031b = x0b*x3b*x1b/2.0; - - //UNIT VECTOR - - //double unit_vec_dRa[3]; - //unit_vec_dRa[0] = dRa.x; - //unit_vec_dRa[1] = dRa.y; - //unit_vec_dRa[2] = dRa.z; - - double unit_vec_dRb[3]; - unit_vec_dRb[0] = dRb.x; - unit_vec_dRb[1] = dRb.y; - unit_vec_dRb[2] = dRb.z; - - //special case for R = 0; - const double tiny1 = 1e-12; - const double tiny2 = 1e-10; - - if(distance10 < tiny1) distance10 += tiny1; - if(distance20 < tiny1) distance20 += tiny1; - - - // Find three dimension of 'Table_NR' ' - // Notice!!! T1 must be orbital, - // T0 must be nonlocal orbital - // usage : pairs_nonlocal_type(T1 : orbital, T0 : projector); - const int Tpair1 = tbeta.NL_Tpair(T1, T0); - const int Tpair2 = tbeta.NL_Tpair(T2, T0); - const int T1_2Lplus1 = tbeta.NL_L2plus1(T1, T0); - const int T2_2Lplus1 = tbeta.NL_L2plus1(T2, T0); - - //gaunt index - const int gindex1 = L1*L1+m1; - const int gindex2 = L2*L2+m2; - - // Peize Lin change rlya, rlyb, grlyb 2016-08-26 - vector rlya; - vector rlyb; - vector> grlyb; - - Ylm::rl_sph_harm (T1_2Lplus1-1, dRa.x, dRa.y, dRa.z, rlya); - if (job == 0) - { - Ylm::rl_sph_harm (T2_2Lplus1-1, dRb.x, dRb.y, dRb.z, rlyb); - } - else - { - Ylm::grad_rl_sph_harm (T2_2Lplus1-1, dRb.x, dRb.y, dRb.z, rlyb, grlyb); - } - //============================================================================== - // Formula : T1 T0 T0 T2 - // sum_{L0}sum_{m0} - // D_{L0,L0} - //============================================================================== - //double v = 0.0; - - // mohan update 2011-03-07 - int n_projection =1; - if(has_so) - { - n_projection = ORB.Beta[T0].get_nproj_soc(); - } - - vector> term_a_nc(n_projection,{0,0}); // Peize Lin change ptr to vector at 2020.01.31 - vector> term_b_nc(n_projection,{0,0}); // Peize Lin change ptr to vector at 2020.01.31 - int ip = -1; - - for(int nb=0; nb - const int Opair1 = tbeta.NL_Opair(Tpair1, L1, N1, nb); - // - const int Opair2 = tbeta.NL_Opair(Tpair2, L2, N2, nb); - - - for(int m0=0; m0<2*L0+1; m0++) - { - ++ip; - int gindex0 = L0*L0+m0; - - //loop of {lmn} - double term_a = 0.0; - double term_b = 0.0; - double term_c[3] = {0,0,0}; - - //============= - // FIRST PART - //============= - for(int L=0; L AL) || (L < SL) || ((L-SL) % 2 == 1)) continue; - - //prefac = (i)^{lphi - lbeta - l} - //R0-R1 ==> - double i_exp = pow(-1.0, (L1-L0-L)/2); - double rl1 = pow(distance10, L); - double Interp_Vnla = 0.0; - if (distance10 > tiny2) - { - curr = tbeta.Table_NR[0][Tpair1][Opair1][L]; - if( iqa >= rmesh1[nb]-4) - { - Interp_Vnla = 0.0; - } - else - { - Interp_Vnla = i_exp * (x123a*curr[iqa]+x120a*curr[iqa+3]+x032a*curr[iqa+1]-x031a*curr[iqa+2]); - } - Interp_Vnla /= rl1; - } - else - { - Interp_Vnla = i_exp * tbeta.Table_NR[0][Tpair1][Opair1][L][0]; - } - - //------------------------------------------ - // Overlap value = S_from_table * G * Ylm - //------------------------------------------ - for(int m=0; m<2*L+1; m++) - { - int gindexa = L*L+m; - //double tmpGaunt = this->MGT.Get_Gaunt_SH(L1, m1, L0, m0, L, m); - double tmpGaunt = this->MGT.Gaunt_Coefficients (gindex1, gindex0, gindexa); - term_a += tmpGaunt * Interp_Vnla * rlya[ MGT.get_lm_index(L, m) ]; - } - } //end L - - //============= - // SECOND PART - //============= - for(int L=0; L AL) || (L < SL) || ((L-SL) % 2 == 1)) continue; - - double Interp_Vnlb = 0.0; - double Interp_Vnlc = 0.0; - - //prefac - double i_exp = pow(-1.0, (L2-L0-L)/2); - double rl2 = pow (distance20, L); - if (distance20 > tiny2) - { - curr = tbeta.Table_NR[0][Tpair2][Opair2][L]; - - if( iqb >= rmesh2[nb]-4) - { - Interp_Vnlb = 0.0; - } - else - { - Interp_Vnlb = i_exp * (x123b*curr[iqb]+x120b*curr[iqb+3]+x032b*curr[iqb+1]-curr[iqb+2]*x031b); - } - - Interp_Vnlb /= rl2; - } - else - { - Interp_Vnlb = i_exp * tbeta.Table_NR[0][Tpair2][Opair2][L][0]; - } - - - if (job == 1) // 1 means calculate the derivative part. - { - if (distance20 > tiny2) - { - curr = tbeta.Table_NR[1][Tpair2][Opair2][L]; - - if( iqb >= rmesh2[nb]-4) - { - Interp_Vnlc = 0.0; - } - else - { - Interp_Vnlc = i_exp * (x123b*curr[iqb]+x120b*curr[iqb+3]+x032b*curr[iqb+1]-curr[iqb+2]*x031b); - } - Interp_Vnlc = Interp_Vnlc / pow(distance20, L) - Interp_Vnlb * L / distance20; - } - else - { - Interp_Vnlc = 0.0; - } - } - - // sum up the second part. - for(int m=0; m<2*L+1; m++) - { - int gindexb = L*L+m; - //double tmpGaunt = this->MGT.Get_Gaunt_SH(L0, m0, L2, m2, L, m); - double tmpGaunt = this->MGT.Gaunt_Coefficients (gindex0, gindex2, gindexb); - const int lm = MGT.get_lm_index(L, m); - - switch (job) - { - case 0:// calculate the overlap part. - { - term_b += tmpGaunt * Interp_Vnlb * rlyb[lm]; - break; - } - case 1: // calculate the derivative part. - { - double tt1 = tmpGaunt * Interp_Vnlc * rlyb[lm] / distance20; - double tt2 = tmpGaunt * Interp_Vnlb; - - for(int ir = 0; ir < 3; ir++) - { - term_c[ir] += tt1 * unit_vec_dRb[ir] - + tt2 * grlyb[lm][ir]; - } - - break; - } - default: break; - } - }// end m of SECOND PART - }// end L of SECOND PART - - - //added by zhengdy-soc, store them for soc case - if(has_so) - { - term_a_nc[ip] = term_a; - term_b_nc[ip] = term_b; - } - - //=============================================== - // THIRD PART: SUM THE VALUE FROM ALL PROJECTS. - //=============================================== - switch (job) - { - case 0://calculate the overlap part. - { - //nlm[0] += term_a * term_b * ORB.Beta[T0].getCoefficient_D(L0, L0);//LiuXh 2016-01-14 - if(!has_so) - { - nlm[0] += term_a * term_b * ORB.Beta[T0].getCoefficient_D(nb, nb);//LiuXh 2016-01-14 - } - break; - } - case 1: //calculate the derivative part. - { - for(int jr = 0; jr < 3; jr++) - { - //nlm[jr] += term_c[jr] * term_a * ORB.Beta[T0].getCoefficient_D(L0, L0);//LiuXh 2016-01-14 - if(!has_so) - { - nlm[jr] += term_c[jr] * term_a * ORB.Beta[T0].getCoefficient_D(nb, nb);//LiuXh 2016-01-14 - } - } - break; - } - default: break; - } - }//!m0 - }//!L0 - - //zhengdy-soc, calculate non-local term - if(has_so) - { - switch (job) - { - case 0://overlap part - for(int no=0;no &R1, - const int &T1, - const int &L1, - const int &m1, - const int &N1, - const Vector3 &R2, - const int &T2, - const int &L2, - const int &m2, - const int &N2, - complex *olm1)const -{ - //TITLE("ORB_gen_tables","snap_psipsi"); - //timer::tick ("ORB_gen_tables", "snap_psipsi"); - if(job != 0 && job != 1) - { - WARNING_QUIT("ORB_gen_tables::snap_psipsi","job must be equal to 0 or 1!"); - } - - Numerical_Orbital::set_position(R1, R2); - assert(this->lat0>0.0); - - // (1) get distance between R1 and R2 (a.u.) - // judge if there exist overlap - double distance = Numerical_Orbital::get_distance()*this->lat0; - - const double Rcut1 = ORB.Phi[T1].getRcut(); - const double Rcut2 = ORB.Phi[T2].getRcut(); - - if(job == 0) ZEROS(olm, 1); - else if(job == 1) ZEROS(olm, 3); - - if( distance > (Rcut1 + Rcut2) ) return; - - //if distance == 0 - //\int psi(r) psi(r-R) dr independent of R if R == 0 - //distance += tiny1 avoid overflow during calculation - const double tiny1 = 1e-12; - const double tiny2 = 1e-10; - if(distance < tiny1) distance += tiny1; - - // (2) if there exist overlap, calculate the mesh number - // between two atoms - const int rmesh = this->MOT.get_rmesh(Rcut1, Rcut2); - - // (3) Find three dimension of 'Table_S' or 'Table_T' - // dim1 : type pairs, - // dim2 : radial orbital pairs, - // dim3 : find lmax between T1 and T2, and get lmax*2+1 - const int dim1 = this->MOT.OV_Tpair(T1, T2); - const int dim3 = this->MOT.OV_L2plus1(T1, T2); //2*lmax+1 - - int dim2; - if (T1 <= T2) dim2 = this->MOT.OV_Opair(dim1, L1, L2, N1, N2); - else dim2 = this->MOT.OV_Opair(dim1, L2, L1, N2, N1); - - // Find the needed Ylm(dR) dimension - const int nlm = dim3 * dim3; //(2lmax+1)*(2lmax+!) - - //Gaunt Index - const int gindex1 = L1*L1+m1; - const int gindex2 = L2*L2+m2; - - assert(nlm < 400); - // Peize Lin change rly, grly 2016-08-26 - vector rly; - vector> grly; - -// double *ylm = new double[nlm]; -// dR = R1 - R2; - double arr_dR[3]; - arr_dR[0] = Numerical_Orbital::getX() * this->lat0; - arr_dR[1] = Numerical_Orbital::getY() * this->lat0; - arr_dR[2] = Numerical_Orbital::getZ() * this->lat0; - - //double xdr = arr_dR[0] / distance; - //double ydr = arr_dR[1] / distance; - //double zdr = arr_dR[2] / distance; - - //======================= - // *r**l*Ylm_real - // include its derivations - //======================= - if (job == 0) - { -// Ylm::rlylm(dim3, arr_dR[0], arr_dR[1], arr_dR[2], rly); -// Ylm::sph_harm (dim3-1, xdr, ydr, zdr, rly); - Ylm::rl_sph_harm (dim3-1, arr_dR[0], arr_dR[1], arr_dR[2], rly); - } - else - { -// Ylm::rlylm(dim3, arr_dR[0], arr_dR[1], arr_dR[2], rly, grly); - Ylm::grad_rl_sph_harm (dim3-1, arr_dR[0], arr_dR[1], arr_dR[2], rly, grly); - } - - switch( dtype ) - { - case 'S': - for (int L = 0; L < dim3; L++) //maxL = dim3-1 - { - //=========================================================== - // triangle rule for L and sum of L, L1, L2 should be even - //=========================================================== - int AL = L1 + L2; - int SL = abs (L1 - L2); - - if ((L > AL) || (L < SL) || ((L-SL) % 2 == 1)) continue; - - double Interp_Slm = 0.0; - double Interp_dSlm = 0.0; - double tmpOlm0 = 0.0; - double tmpOlm1 = 0.0; - - // prefactor - double i_exp = pow(-1.0, (L1 - L2 - L) / 2); - double rl = pow (distance, L); - - if (distance > tiny2) - { - Interp_Slm = i_exp * Mathzone::Polynomial_Interpolation( - MOT.Table_SR[0][dim1][dim2][L], rmesh, MOT.dr, distance ); - Interp_Slm /= rl; - } - else // distance = 0.0; - { - Interp_Slm = i_exp * MOT.Table_SR[0][dim1][dim2][L][0]; - } - - if (job == 1)//calculate the derivative. - { - if (distance > tiny2) - { - Interp_dSlm = i_exp * Mathzone::Polynomial_Interpolation( - MOT.Table_SR[1][dim1][dim2][L], rmesh, MOT.dr, distance ); - Interp_dSlm = Interp_dSlm / pow (distance, L) - Interp_Slm * L / distance; - } - else - { - Interp_dSlm = 0.0; - } - } - - for (int m = 0; m < 2*L+1; m++) - { - int gindex = L*L+m; - // double tmpGaunt1 = MGT.Get_Gaunt_SH(L1, m1, L2, m2, L, m); - double tmpGaunt = MGT.Gaunt_Coefficients (gindex1, gindex2, gindex); - - tmpOlm0 = Interp_Slm * tmpGaunt; - - if (job == 1) - { - tmpOlm1 = Interp_dSlm * tmpGaunt; - } - - switch( job ) - { - case 0: // calculate overlap. - { - if(NSPIN!=4) olm[0] += tmpOlm0 * rly[ MGT.get_lm_index(L, m) ] ; - else if(olm1!= NULL) - { - olm1[0] += tmpOlm0 * rly[ MGT.get_lm_index(L,m) ] ; - olm1[1] += 0;//tmpOlm0 * (tmp(0,0)+tmp(0,1)); - olm1[2] += 0;//tmpOlm0 * (tmp(1,0)+tmp(1,1)); - olm1[3] += tmpOlm0 * rly[ MGT.get_lm_index(L,m) ] ; - - } - else - { - WARNING_QUIT("ORB_gen_tables::snap_psipsi","something wrong!"); - - } - - /* - if( abs ( tmpOlm0 * rly[ MGT.get_lm_index(L, m) ] ) > 1.0e-3 ) - { - cout << " L=" << L << " m=" << m << " tmpOlm0=" << tmpOlm0 - << " rly=" << rly[ MGT.get_lm_index(L, m) ] - << " r=" << olm[0] - << endl; - } - */ - break; - } - case 1: // calculate gradient. - { - for(int ir = 0; ir < 3; ir++) - { - olm[ir] += tmpOlm0 * grly[ MGT.get_lm_index(L, m) ][ir] - + tmpOlm1 * rly[ MGT.get_lm_index(L, m) ] * arr_dR[ir] / distance; - } - break; - } - default: break; - } - }//!m - } - break; - - case 'T': - for (int L = 0; L < dim3; L++) - { - int AL = L1 + L2; - int SL = abs (L1 - L2); - - if ((L > AL) || (L < SL) || ((L-SL) % 2 == 1)) continue; - - double Interp_Tlm, Interp_dTlm, tmpKem0, tmpKem1; - Interp_Tlm = Interp_dTlm = tmpKem0 = tmpKem1 = 0.0; - - //pre-fac - double i_exp = pow(-1.0, (L1 - L2 - L) / 2); - - double rl = pow (distance, L); - if (distance > tiny2) - { - Interp_Tlm = i_exp * Mathzone::Polynomial_Interpolation( - MOT.Table_TR[0][dim1][dim2][L], rmesh, MOT.dr, distance ); - Interp_Tlm /= rl; - } - else Interp_Tlm = i_exp * MOT.Table_TR[0][dim1][dim2][L][0]; - - - if (job == 1) - { - if (distance > tiny2) - { - Interp_dTlm = i_exp * Mathzone::Polynomial_Interpolation( - MOT.Table_TR[1][dim1][dim2][L], rmesh, MOT.dr, distance ); - Interp_dTlm = Interp_dTlm / rl - Interp_Tlm * L / distance; - } - else Interp_dTlm = 0.0; - } - - for (int m = 0; m < 2*L+1; m++) - { - int gindex = L*L+m; - // double tmpGaunt = MGT.Get_Gaunt_SH(L1, m1, L2, m2, L, m); - double tmpGaunt = MGT.Gaunt_Coefficients (gindex1, gindex2, gindex); - - tmpKem0 = Interp_Tlm * tmpGaunt; - if (job == 1) - { - tmpKem1 = Interp_dTlm * tmpGaunt; - } - - switch( job ) - { - case 0: - { - if(NSPIN!=4) olm[0] += tmpKem0 * rly[ MGT.get_lm_index(L, m) ]; - else if(olm1 != NULL) - { - olm1[0] += tmpKem0 * rly[ MGT.get_lm_index(L,m) ]; - olm1[1] += 0;//tmpKem0 * (tmp(0,0)+tmp(0,1)); - olm1[2] += 0;//tmpKem0 * (tmp(1,0)+tmp(1,1)); - olm1[3] += tmpKem0 * rly[ MGT.get_lm_index(L,m) ]; - } - else - { - WARNING_QUIT("ORB_gen_tables::snap_psipsi","something wrong in T."); - } - break; - } - case 1: - { - for(int ir = 0; ir < 3; ir++) - { - olm[ir] += tmpKem0 * grly[ MGT.get_lm_index(L, m) ][ir] - + tmpKem1 * rly[ MGT.get_lm_index(L, m) ] * arr_dR[ir] / distance; - } - break; - } - default: break; - } - }// end T: m - }// end T: : - break; - } -// timer::tick ("ORB_gen_tables", "snap_psipsi"); - return; -} - -double ORB_gen_tables::get_distance( const Vector3 &R1, const Vector3 &R2)const -{ - assert( this->lat0 > 0.0); - Vector3 dR = R1 - R2; - return dR.norm() * this->lat0; -} - -//caoyu add 2021-03-17 -void ORB_gen_tables::snap_psialpha( - double olm[], - const int& job, - const Vector3& R1, - const int& T1, - const int& L1, - const int& m1, - const int& N1, - const Vector3& R2, - const int& T2, - const int& L2, - const int& m2, - const int& N2, - complex* olm1, - const int is) const -{ - - if (job != 0 && job != 1) - { - WARNING_QUIT("ORB_gen_tables::snap_psialpha", "job must be equal to 0 or 1!"); - } - - Numerical_Orbital::set_position(R1, R2); - assert(this->lat0 > 0.0); - - // (1) get distance between R1 and R2 (a.u.) - // judge if there exist overlap - double distance = Numerical_Orbital::get_distance() * this->lat0; - - const double Rcut1 = ORB.Phi[T1].getRcut(); - const double Rcut2 = ORB.Alpha[0].getRcut(); - - if (job == 0) ZEROS(olm, 1); - else if (job == 1) ZEROS(olm, 3); - - if (distance > (Rcut1 + Rcut2)) return; - - //if distance == 0 - //\int psi(r) psi(r-R) dr independent of R if R == 0 - //distance += tiny1 avoid overflow during calculation - const double tiny1 = 1e-12; - const double tiny2 = 1e-10; - if (distance < tiny1) distance += tiny1; - - // (2) if there exist overlap, calculate the mesh number - // between two atoms - const int rmesh = this->talpha.get_rmesh(Rcut1, Rcut2); - - // (3) Find three dimension of 'Table_DS' - // dim1 : type pairs, equal to T1 here - // dim2 : radial orbital pairs, - // dim3 : find lmax between T1 and T2, and get lmax*2+1 - const int dim1 = T1; - int dim2 = this->talpha.DS_Opair(dim1, L1, L2, N1, N2); - int dim3 = this->talpha.DS_2Lplus1[T1]; - - //Gaunt Index - const int gindex1 = L1 * L1 + m1; - const int gindex2 = L2 * L2 + m2; - - // Peize Lin change rly, grly 2016-08-26 - vector rly; - vector> grly; - - double arr_dR[3]; - arr_dR[0] = Numerical_Orbital::getX() * this->lat0; - arr_dR[1] = Numerical_Orbital::getY() * this->lat0; - arr_dR[2] = Numerical_Orbital::getZ() * this->lat0; - - //double xdr = arr_dR[0] / distance; - //double ydr = arr_dR[1] / distance; - //double zdr = arr_dR[2] / distance; - - //======================= - // *r**l*Ylm_real - // include its derivations - //======================= - if (job == 0) - { - Ylm::rl_sph_harm(dim3 - 1, arr_dR[0], arr_dR[1], arr_dR[2], rly); - } - else - { - Ylm::grad_rl_sph_harm(dim3 - 1, arr_dR[0], arr_dR[1], arr_dR[2], rly, grly); - } - - for (int L = 0; L < dim3; L++) //maxL = dim3-1 - { - //=========================================================== - // triangle rule for L and sum of L, L1, L2 should be even - //=========================================================== - int AL = L1 + L2; - int SL = abs(L1 - L2); - - if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) continue; - - double Interp_Slm = 0.0; - double Interp_dSlm = 0.0; - double tmpOlm0 = 0.0; - double tmpOlm1 = 0.0; - - // prefactor - double i_exp = pow(-1.0, (L1 - L2 - L) / 2); - double rl = pow(distance, L); - - if (distance > tiny2) - { - Interp_Slm = i_exp * Mathzone::Polynomial_Interpolation( - talpha.Table_DSR[0][dim1][dim2][L], rmesh, MOT.dr, distance); - Interp_Slm /= rl; - } - else // distance = 0.0; - { - Interp_Slm = i_exp * talpha.Table_DSR[0][dim1][dim2][L][0]; - } - - if (job == 1)//calculate the derivative. - { - if (distance > tiny2) - { - Interp_dSlm = i_exp * Mathzone::Polynomial_Interpolation( - talpha.Table_DSR[1][dim1][dim2][L], rmesh, MOT.dr, distance); - Interp_dSlm = Interp_dSlm / pow(distance, L) - Interp_Slm * L / distance; - } - else - { - Interp_dSlm = 0.0; - } - } - - for (int m = 0; m < 2 * L + 1; m++) - { - int gindex = L * L + m; - // double tmpGaunt1 = MGT.Get_Gaunt_SH(L1, m1, L2, m2, L, m); - double tmpGaunt = MGT.Gaunt_Coefficients(gindex1, gindex2, gindex); - - tmpOlm0 = Interp_Slm * tmpGaunt; - - if (job == 1) - { - tmpOlm1 = Interp_dSlm * tmpGaunt; - } - - switch (job) - { - case 0: // calculate overlap. - { - if (NSPIN != 4) olm[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; - else if (olm1 != NULL) - { - olm1[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; - olm1[1] += 0;//tmpOlm0 * (tmp(0,0)+tmp(0,1)); - olm1[2] += 0;//tmpOlm0 * (tmp(1,0)+tmp(1,1)); - olm1[3] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; - - } - else - { - WARNING_QUIT("ORB_gen_tables::snap_psialpha", "something wrong!"); - - } - - /* - if( abs ( tmpOlm0 * rly[ MGT.get_lm_index(L, m) ] ) > 1.0e-3 ) - { - cout << " L=" << L << " m=" << m << " tmpOlm0=" << tmpOlm0 - << " rly=" << rly[ MGT.get_lm_index(L, m) ] - << " r=" << olm[0] - << endl; - } - */ - break; - } - case 1: // calculate gradient. - { - for (int ir = 0; ir < 3; ir++) - { - olm[ir] += tmpOlm0 * grly[MGT.get_lm_index(L, m)][ir] - + tmpOlm1 * rly[MGT.get_lm_index(L, m)] * arr_dR[ir] / distance; - } - break; - } - default: break; - } - }//!m - } - - return; -} +#include "ORB_read.h" +#include "ORB_gen_tables.h" +#include "../src_global/ylm.h" + +// here is a member of ORB_gen_tables class +ORB_gen_tables UOT; + +ORB_gen_tables::ORB_gen_tables() {} +ORB_gen_tables::~ORB_gen_tables() {} + +// call in hamilt_linear::init_before_ions. +void ORB_gen_tables::gen_tables( + const int &job0, + LCAO_Orbitals &orb, + const int &Lmax_exx, + const int &out_descriptor) +{ + TITLE("ORB_gen_tables", "gen_tables"); + timer::tick("ORB_gen_tables", "gen_tables", 'C'); + + ofs_running << "\n SETUP THE TWO-CENTER INTEGRATION TABLES" << endl; + + //========================================= + // (1) MOT: make overlap table. + //========================================= + MOT.allocate( + orb.get_ntype(), // number of atom types + orb.get_lmax(), // max L used to calculate overlap + orb.get_kmesh(), // kpoints, for integration in k space + orb.get_Rmax(), // max value of radial table + orb.get_dR(), // delta R, for making radial table + orb.get_dk()); // delta k, for integration in k space + + tbeta.allocate( + orb.get_ntype(), // number of atom types + orb.get_lmax(), // max L used to calculate overlap + orb.get_kmesh(), // kpoints, for integration in k space + orb.get_Rmax(), // max value of radial table + orb.get_dR(), // delta R, for making radial table + orb.get_dk()); // delta k, for integration in k space + + //caoyu add 2021-03-18 + //mohan update 2021-04-22 + if (out_descriptor>0) + { + talpha.allocate( + orb.get_ntype(), // number of atom types + orb.get_lmax(), // max L used to calculate overlap + orb.get_kmesh(), // kpoints, for integration in k space + orb.get_Rmax(), // max value of radial table + orb.get_dR(), // delta R, for making radial table + orb.get_dk()); // delta k, for integration in k space + } + + // OV: overlap + MOT.init_OV_Tpair(orb); + MOT.init_OV_Opair(orb); + + // NL: nonlocal + tbeta.init_NL_Tpair(); + tbeta.init_NL_Opair(orb); // add 2009-5-8 + + //caoyu add 2021-03-18 + // DS: Descriptor + if (out_descriptor>0) + { + talpha.init_DS_Opair(); + talpha.init_DS_2Lplus1(); + } + + //========================================= + // (2) init Ylm Coef + //========================================= + //liaochen add 2010/4/29 + Ylm::set_coefficients(); + + // PLEASE add explanations for all options of 'orb_num' and 'mode' + // mohan add 2021-04-03 + // Peize Lin update 2016-01-26 + int orb_num = 2; // + int mode = 1; // 1: and + int Lmax_used = 0; + int Lmax = 0; + + MOT.init_Table_Spherical_Bessel(orb_num, mode, Lmax_used, Lmax, Lmax_exx); + + //calculate S(R) for interpolation + MOT.init_Table(job0, orb); + tbeta.init_Table_Beta(MOT.pSB); // add 2009-5-8 + + //caoyu add 2021-03-18 + if (out_descriptor>0) + { + talpha.init_Table_Alpha(MOT.pSB); + //talpha.print_Table_DSR(); + } + + //========================================= + // (3) make Gaunt coefficients table + //========================================= + + const int lmax = (Lmax_used - 1) / 2; + //MGT.init_Ylm_Gaunt(orb.get_lmax()+1, 0.0,PI,0.0,TWO_PI); + MGT.init_Gaunt_CH(lmax); + //MGT.init_Gaunt(orb.get_lmax()+1); + MGT.init_Gaunt(lmax); + + timer::tick("ORB_gen_tables", "gen_tables", 'C'); + return; +} + +void ORB_gen_tables::snap_psibeta( + double nlm[], + const int &job, + const Vector3 &R1, + const int &T1, + const int &L1, + const int &m1, + const int &N1, + const Vector3 &R2, + const int &T2, + const int &L2, + const int &m2, + const int &N2, + const Vector3 &R0, // The projector. + const int &T0, + const matrix &dion, // mohan add 2021-04-25 + complex *nlm1, + const int is) const +{ + //TITLE ("ORB_gen_tables","snap_psibeta"); + + //optimized by zhengdy-soc + if (NSPIN == 4 && ORB.Beta[T0].get_count_soc(is) == 0) + { + return; + } + + timer::tick("ORB_gen_tables", "snap_psibeta", 'X'); + + bool has_so = 0; + if (ORB.Beta[T0].get_count_soc(0) > 0) + { + has_so = 1; + } + + const int nproj = ORB.nproj[T0]; + assert(nproj>0); // mohan add 2021-04-25 + + bool *calproj = new bool[nproj]; + int *rmesh1 = new int[nproj]; + int *rmesh2 = new int[nproj]; + + //rcut of orbtials and projectors + const double Rcut1 = ORB.Phi[T1].getRcut(); + const double Rcut2 = ORB.Phi[T2].getRcut(); + + //in our calculation, we always put orbital phi at the left side of + //because = + const Vector3 dRa = (R0 - R1) * this->lat0; + const Vector3 dRb = (R0 - R2) * this->lat0; + + double distance10 = dRa.norm(); + double distance20 = dRb.norm(); + + // mohan add 2011-03-10 + // because the table length is different accordint to each length + // of projector, so sometimes some shorter projectors need not be + // calculated. + bool all_out = true; + for (int ip = 0; ip < nproj; ip++) + { + const double Rcut0 = ORB.Beta[T0].Proj[ip].getRcut(); + if (distance10 > (Rcut1 + Rcut0) || distance20 > (Rcut2 + Rcut0)) + { + calproj[ip] = false; + } + else + { + all_out = false; + calproj[ip] = true; + //length of table for interpolation + rmesh1[ip] = tbeta.get_rmesh(Rcut1, Rcut0); + rmesh2[ip] = tbeta.get_rmesh(Rcut2, Rcut0); + } + } + + if (all_out) + { + delete[] calproj; + delete[] rmesh1; + delete[] rmesh2; + timer::tick("ORB_gen_tables", "snap_psibeta", 'X'); + return; + } + + //FOR INTERPOLATION + double *curr; //current pointer + + double psa = distance10 / tbeta.dr; + int iqa = static_cast(psa); + double x0a = psa - static_cast(iqa); + double x1a = 1.0 - x0a; + double x2a = 2.0 - x0a; + double x3a = 3.0 - x0a; + double x123a = x1a * x2a * x3a / 6.0; + double x120a = x1a * x2a * x0a / 6.0; + double x032a = x0a * x3a * x2a / 2.0; + double x031a = x0a * x3a * x1a / 2.0; + + double psb = distance20 / tbeta.dr; + int iqb = (int)psb; + double x0b = psb - (double)iqb; + double x1b = 1.0 - x0b; + double x2b = 2.0 - x0b; + double x3b = 3.0 - x0b; + + double x123b = x1b * x2b * x3b / 6.0; + double x120b = x1b * x2b * x0b / 6.0; + double x032b = x0b * x3b * x2b / 2.0; + double x031b = x0b * x3b * x1b / 2.0; + + //UNIT VECTOR + + //double unit_vec_dRa[3]; + //unit_vec_dRa[0] = dRa.x; + //unit_vec_dRa[1] = dRa.y; + //unit_vec_dRa[2] = dRa.z; + + double unit_vec_dRb[3]; + unit_vec_dRb[0] = dRb.x; + unit_vec_dRb[1] = dRb.y; + unit_vec_dRb[2] = dRb.z; + + //special case for R = 0; + const double tiny1 = 1e-12; + const double tiny2 = 1e-10; + + if (distance10 < tiny1) + { + distance10 += tiny1; + } + if (distance20 < tiny1) + { + distance20 += tiny1; + } + + // Find three dimension of 'Table_NR' ' + // Notice!!! T1 must be orbital, + // T0 must be nonlocal orbital + // usage : pairs_nonlocal_type(T1 : orbital, T0 : projector); + const int Tpair1 = tbeta.NL_Tpair(T1, T0); + const int Tpair2 = tbeta.NL_Tpair(T2, T0); + const int T1_2Lplus1 = tbeta.NL_L2plus1(T1, T0); + const int T2_2Lplus1 = tbeta.NL_L2plus1(T2, T0); + + //gaunt index + const int gindex1 = L1 * L1 + m1; + const int gindex2 = L2 * L2 + m2; + + // Peize Lin change rlya, rlyb, grlyb 2016-08-26 + vector rlya; + vector rlyb; + vector> grlyb; + + Ylm::rl_sph_harm(T1_2Lplus1 - 1, dRa.x, dRa.y, dRa.z, rlya); + if (job == 0) + { + Ylm::rl_sph_harm(T2_2Lplus1 - 1, dRb.x, dRb.y, dRb.z, rlyb); + } + else + { + Ylm::grad_rl_sph_harm(T2_2Lplus1 - 1, dRb.x, dRb.y, dRb.z, rlyb, grlyb); + } + //============================================================================== + // Formula : T1 T0 T0 T2 + // sum_{L0}sum_{m0} + // D_{L0,L0} + //============================================================================== + //double v = 0.0; + + // mohan update 2011-03-07 + int nprojections = 1; + if (has_so) + { + nprojections = ORB.Beta[T0].get_nproj_soc(); + } + + vector> term_a_nc(nprojections, {0, 0}); // Peize Lin change ptr to vector at 2020.01.31 + vector> term_b_nc(nprojections, {0, 0}); // Peize Lin change ptr to vector at 2020.01.31 + int ip = -1; + + for (int nb = 0; nb < nproj; nb++) + { + if (!calproj[nb]) + { + continue; + } + + const int L0 = ORB.Beta[T0].getL_Beta(nb); + //const int next_ip = 2* L0 +1; + + //------------------------------------------------------------------- + // we should consider move iterations for psi1 and psi2 from cal_fvnl_dbeta + // to here --- 2021/03/20 mohan chen + //------------------------------------------------------------------- + + // + const int Opair1 = tbeta.NL_Opair(Tpair1, L1, N1, nb); + // + const int Opair2 = tbeta.NL_Opair(Tpair2, L2, N2, nb); + + for (int m0 = 0; m0 < 2 * L0 + 1; m0++) + { + ++ip; + int gindex0 = L0 * L0 + m0; + + //loop of {lmn} + double term_a = 0.0; + double term_b = 0.0; + double term_c[3] = {0, 0, 0}; + + //============= + // FIRST PART + //============= + for (int L = 0; L < T1_2Lplus1; L++) + { + //triangle rule for gaunt coefficients + int AL = L1 + L0; + int SL = abs(L1 - L0); + if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) + { + continue; + } + + //prefac = (i)^{lphi - lbeta - l} + //R0-R1 ==> + double i_exp = pow(-1.0, (L1 - L0 - L) / 2); + double rl1 = pow(distance10, L); + double Interp_Vnla = 0.0; + if (distance10 > tiny2) + { + curr = tbeta.Table_NR[0][Tpair1][Opair1][L]; + if (iqa >= rmesh1[nb] - 4) + { + Interp_Vnla = 0.0; + } + else + { + Interp_Vnla = i_exp * (x123a * curr[iqa] + + x120a * curr[iqa + 3] + + x032a * curr[iqa + 1] + - x031a * curr[iqa + 2]); + } + Interp_Vnla /= rl1; + } + else + { + Interp_Vnla = i_exp * tbeta.Table_NR[0][Tpair1][Opair1][L][0]; + } + + //------------------------------------------ + // Overlap value = S_from_table * G * Ylm + //------------------------------------------ + for (int m = 0; m < 2 * L + 1; m++) + { + int gindexa = L * L + m; + //double tmpGaunt = this->MGT.Get_Gaunt_SH(L1, m1, L0, m0, L, m); + double tmpGaunt = this->MGT.Gaunt_Coefficients(gindex1, gindex0, gindexa); + term_a += tmpGaunt * Interp_Vnla * rlya[MGT.get_lm_index(L, m)]; + } + } //end L + + //============= + // SECOND PART + //============= + for (int L = 0; L < T2_2Lplus1; L++) + { + //triangle rule for gaunt coefficients + int AL = L2 + L0; + int SL = abs(L2 - L0); + if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) + { + continue; + } + + double Interp_Vnlb = 0.0; + double Interp_Vnlc = 0.0; + + //prefac + double i_exp = pow(-1.0, (L2 - L0 - L) / 2); + double rl2 = pow(distance20, L); + + if (distance20 > tiny2) + { + curr = tbeta.Table_NR[0][Tpair2][Opair2][L]; + + if (iqb >= rmesh2[nb] - 4) + { + Interp_Vnlb = 0.0; + } + else + { + Interp_Vnlb = i_exp * (x123b * curr[iqb] + + x120b * curr[iqb + 3] + + x032b * curr[iqb + 1] + - curr[iqb + 2] * x031b); + } + + Interp_Vnlb /= rl2; + } + else + { + Interp_Vnlb = i_exp * tbeta.Table_NR[0][Tpair2][Opair2][L][0]; + }// end if(distance20) + + if (job == 1) // 1 means calculate the derivative part. + { + if (distance20 > tiny2) + { + curr = tbeta.Table_NR[1][Tpair2][Opair2][L]; + + if (iqb >= rmesh2[nb] - 4) + { + Interp_Vnlc = 0.0; + } + else + { + Interp_Vnlc = i_exp * (x123b * curr[iqb] + + x120b * curr[iqb + 3] + + x032b * curr[iqb + 1] + - curr[iqb + 2] * x031b); + } + Interp_Vnlc = Interp_Vnlc / pow(distance20, L) - Interp_Vnlb * L / distance20; + } + else + { + Interp_Vnlc = 0.0; + } + } // end job==1 + + // sum up the second part. + for (int m = 0; m < 2 * L + 1; m++) + { + int gindexb = L * L + m; + //double tmpGaunt = this->MGT.Get_Gaunt_SH(L0, m0, L2, m2, L, m); + double tmpGaunt = this->MGT.Gaunt_Coefficients(gindex0, gindex2, gindexb); + const int lm = MGT.get_lm_index(L, m); + + switch (job) + { + case 0: // calculate the overlap part. + { + term_b += tmpGaunt * Interp_Vnlb * rlyb[lm]; + break; + } + case 1: // calculate the derivative part. + { + double tt1 = tmpGaunt * Interp_Vnlc * rlyb[lm] / distance20; + double tt2 = tmpGaunt * Interp_Vnlb; + + for (int ir = 0; ir < 3; ir++) + { + term_c[ir] += tt1 * unit_vec_dRb[ir] + tt2 * grlyb[lm][ir]; + } + + break; + } + default: + break; + } + } // end m of SECOND PART + } // end L of SECOND PART + + //added by zhengdy-soc, store them for soc case + if (has_so) + { + term_a_nc[ip] = term_a; + term_b_nc[ip] = term_b; + } + + //=============================================== + // THIRD PART: SUM THE VALUE FROM ALL PROJECTS. + //=============================================== + switch (job) + { + case 0: //calculate the overlap part. + { + if (!has_so) + { + nlm[0] += term_a * term_b * dion(nb, nb); //LiuXh 2016-01-14 + } + break; + } + case 1: //calculate the derivative part. + { + for (int jr = 0; jr < 3; jr++) + { + if (!has_so) + { + nlm[jr] += term_c[jr] * term_a * dion(nb, nb); //LiuXh 2016-01-14 + } + } + break; + } + default: + break; + } + + } // end m0 + }// end nb + + //zhengdy-soc, calculate non-local term + if (has_so) + { + switch (job) + { + case 0: //overlap part + for (int no = 0; no < ORB.Beta[T0].get_count_soc(is); no++) + { + const int p1 = ORB.Beta[T0].get_index1_soc(is, no); + const int p2 = ORB.Beta[T0].get_index2_soc(is, no); + if (NSPIN == 4 && nlm1 != NULL) + { + nlm1[is] += term_a_nc[p1] * term_b_nc[p2] * ORB.Beta[T0].getCoefficient_D_so(is, p2, p1); + } + else if (NSPIN != 4) + { + nlm[0] += (term_a_nc[p1] * term_b_nc[p2] * ORB.Beta[T0].getCoefficient_D_so(0, p2, p1)).real(); + } + else + { + WARNING_QUIT("ORB_gen_tables::snap_psibeta", "Conflict! Didn't count non-local part"); + } + } + break; + case 1: //need to be added later + { + break; + } + default: + break; + } + } + + delete[] calproj; + delete[] rmesh1; + delete[] rmesh2; + + timer::tick("ORB_gen_tables", "snap_psibeta", 'X'); + return; +} + +void ORB_gen_tables::snap_psipsi( + double olm[], + const int &job, //0, 1 + const char &dtype, // derivative type: S or T + const Vector3 &R1, + const int &T1, + const int &L1, + const int &m1, + const int &N1, + const Vector3 &R2, + const int &T2, + const int &L2, + const int &m2, + const int &N2, + complex *olm1) const +{ + //TITLE("ORB_gen_tables","snap_psipsi"); + //timer::tick ("ORB_gen_tables", "snap_psipsi"); + if (job != 0 && job != 1) + { + WARNING_QUIT("ORB_gen_tables::snap_psipsi", "job must be equal to 0 or 1!"); + } + + Numerical_Orbital::set_position(R1, R2); + assert(this->lat0 > 0.0); + + // (1) get distance between R1 and R2 (a.u.) + // judge if there exist overlap + double distance = Numerical_Orbital::get_distance() * this->lat0; + + const double Rcut1 = ORB.Phi[T1].getRcut(); + const double Rcut2 = ORB.Phi[T2].getRcut(); + + if (job == 0) + ZEROS(olm, 1); + else if (job == 1) + ZEROS(olm, 3); + + if (distance > (Rcut1 + Rcut2)) + return; + + //if distance == 0 + //\int psi(r) psi(r-R) dr independent of R if R == 0 + //distance += tiny1 avoid overflow during calculation + const double tiny1 = 1e-12; + const double tiny2 = 1e-10; + if (distance < tiny1) + distance += tiny1; + + // (2) if there exist overlap, calculate the mesh number + // between two atoms + const int rmesh = this->MOT.get_rmesh(Rcut1, Rcut2); + + // (3) Find three dimension of 'Table_S' or 'Table_T' + // dim1 : type pairs, + // dim2 : radial orbital pairs, + // dim3 : find lmax between T1 and T2, and get lmax*2+1 + const int dim1 = this->MOT.OV_Tpair(T1, T2); + const int dim3 = this->MOT.OV_L2plus1(T1, T2); //2*lmax+1 + + int dim2; + if (T1 <= T2) + { + dim2 = this->MOT.OV_Opair(dim1, L1, L2, N1, N2); + } + else + { + dim2 = this->MOT.OV_Opair(dim1, L2, L1, N2, N1); + } + + // Find the needed Ylm(dR) dimension + const int nlm = dim3 * dim3; //(2lmax+1)*(2lmax+!) + + //Gaunt Index + const int gindex1 = L1 * L1 + m1; + const int gindex2 = L2 * L2 + m2; + + assert(nlm < 400); + // Peize Lin change rly, grly 2016-08-26 + vector rly; + vector> grly; + + // double *ylm = new double[nlm]; + // dR = R1 - R2; + double arr_dR[3]; + arr_dR[0] = Numerical_Orbital::getX() * this->lat0; + arr_dR[1] = Numerical_Orbital::getY() * this->lat0; + arr_dR[2] = Numerical_Orbital::getZ() * this->lat0; + + //double xdr = arr_dR[0] / distance; + //double ydr = arr_dR[1] / distance; + //double zdr = arr_dR[2] / distance; + + //======================= + // *r**l*Ylm_real + // include its derivations + //======================= + if (job == 0) + { + // Ylm::rlylm(dim3, arr_dR[0], arr_dR[1], arr_dR[2], rly); + // Ylm::sph_harm (dim3-1, xdr, ydr, zdr, rly); + Ylm::rl_sph_harm(dim3 - 1, arr_dR[0], arr_dR[1], arr_dR[2], rly); + } + else + { + // Ylm::rlylm(dim3, arr_dR[0], arr_dR[1], arr_dR[2], rly, grly); + Ylm::grad_rl_sph_harm(dim3 - 1, arr_dR[0], arr_dR[1], arr_dR[2], rly, grly); + } + + switch (dtype) + { + case 'S': + for (int L = 0; L < dim3; L++) //maxL = dim3-1 + { + //=========================================================== + // triangle rule for L and sum of L, L1, L2 should be even + //=========================================================== + int AL = L1 + L2; + int SL = abs(L1 - L2); + + if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) + continue; + + double Interp_Slm = 0.0; + double Interp_dSlm = 0.0; + double tmpOlm0 = 0.0; + double tmpOlm1 = 0.0; + + // prefactor + double i_exp = pow(-1.0, (L1 - L2 - L) / 2); + double rl = pow(distance, L); + + if (distance > tiny2) + { + Interp_Slm = i_exp * Mathzone::Polynomial_Interpolation( + MOT.Table_SR[0][dim1][dim2][L], rmesh, MOT.dr, distance); + Interp_Slm /= rl; + } + else // distance = 0.0; + { + Interp_Slm = i_exp * MOT.Table_SR[0][dim1][dim2][L][0]; + } + + if (job == 1) //calculate the derivative. + { + if (distance > tiny2) + { + Interp_dSlm = i_exp * Mathzone::Polynomial_Interpolation( + MOT.Table_SR[1][dim1][dim2][L], rmesh, MOT.dr, distance); + Interp_dSlm = Interp_dSlm / pow(distance, L) - Interp_Slm * L / distance; + } + else + { + Interp_dSlm = 0.0; + } + } + + for (int m = 0; m < 2 * L + 1; m++) + { + int gindex = L * L + m; + // double tmpGaunt1 = MGT.Get_Gaunt_SH(L1, m1, L2, m2, L, m); + double tmpGaunt = MGT.Gaunt_Coefficients(gindex1, gindex2, gindex); + + tmpOlm0 = Interp_Slm * tmpGaunt; + + if (job == 1) + { + tmpOlm1 = Interp_dSlm * tmpGaunt; + } + + switch (job) + { + case 0: // calculate overlap. + { + if (NSPIN != 4) + olm[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; + else if (olm1 != NULL) + { + olm1[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; + olm1[1] += 0; //tmpOlm0 * (tmp(0,0)+tmp(0,1)); + olm1[2] += 0; //tmpOlm0 * (tmp(1,0)+tmp(1,1)); + olm1[3] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; + } + else + { + WARNING_QUIT("ORB_gen_tables::snap_psipsi", "something wrong!"); + } + + /* + if( abs ( tmpOlm0 * rly[ MGT.get_lm_index(L, m) ] ) > 1.0e-3 ) + { + cout << " L=" << L << " m=" << m << " tmpOlm0=" << tmpOlm0 + << " rly=" << rly[ MGT.get_lm_index(L, m) ] + << " r=" << olm[0] + << endl; + } + */ + break; + } + case 1: // calculate gradient. + { + for (int ir = 0; ir < 3; ir++) + { + olm[ir] += tmpOlm0 * grly[MGT.get_lm_index(L, m)][ir] + tmpOlm1 * rly[MGT.get_lm_index(L, m)] * arr_dR[ir] / distance; + } + break; + } + default: + break; + } + } //!m + } + break; + + case 'T': + for (int L = 0; L < dim3; L++) + { + int AL = L1 + L2; + int SL = abs(L1 - L2); + + if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) + continue; + + double Interp_Tlm, Interp_dTlm, tmpKem0, tmpKem1; + Interp_Tlm = Interp_dTlm = tmpKem0 = tmpKem1 = 0.0; + + //pre-fac + double i_exp = pow(-1.0, (L1 - L2 - L) / 2); + + double rl = pow(distance, L); + if (distance > tiny2) + { + Interp_Tlm = i_exp * Mathzone::Polynomial_Interpolation( + MOT.Table_TR[0][dim1][dim2][L], rmesh, MOT.dr, distance); + Interp_Tlm /= rl; + } + else + Interp_Tlm = i_exp * MOT.Table_TR[0][dim1][dim2][L][0]; + + if (job == 1) + { + if (distance > tiny2) + { + Interp_dTlm = i_exp * Mathzone::Polynomial_Interpolation( + MOT.Table_TR[1][dim1][dim2][L], rmesh, MOT.dr, distance); + Interp_dTlm = Interp_dTlm / rl - Interp_Tlm * L / distance; + } + else + Interp_dTlm = 0.0; + } + + for (int m = 0; m < 2 * L + 1; m++) + { + int gindex = L * L + m; + // double tmpGaunt = MGT.Get_Gaunt_SH(L1, m1, L2, m2, L, m); + double tmpGaunt = MGT.Gaunt_Coefficients(gindex1, gindex2, gindex); + + tmpKem0 = Interp_Tlm * tmpGaunt; + if (job == 1) + { + tmpKem1 = Interp_dTlm * tmpGaunt; + } + + switch (job) + { + case 0: + { + if (NSPIN != 4) + olm[0] += tmpKem0 * rly[MGT.get_lm_index(L, m)]; + else if (olm1 != NULL) + { + olm1[0] += tmpKem0 * rly[MGT.get_lm_index(L, m)]; + olm1[1] += 0; //tmpKem0 * (tmp(0,0)+tmp(0,1)); + olm1[2] += 0; //tmpKem0 * (tmp(1,0)+tmp(1,1)); + olm1[3] += tmpKem0 * rly[MGT.get_lm_index(L, m)]; + } + else + { + WARNING_QUIT("ORB_gen_tables::snap_psipsi", "something wrong in T."); + } + break; + } + case 1: + { + for (int ir = 0; ir < 3; ir++) + { + olm[ir] += tmpKem0 * grly[MGT.get_lm_index(L, m)][ir] + tmpKem1 * rly[MGT.get_lm_index(L, m)] * arr_dR[ir] / distance; + } + break; + } + default: + break; + } + } // end T: m + } // end T: : + break; + } + // timer::tick ("ORB_gen_tables", "snap_psipsi"); + return; +} + +double ORB_gen_tables::get_distance(const Vector3 &R1, const Vector3 &R2) const +{ + assert(this->lat0 > 0.0); + Vector3 dR = R1 - R2; + return dR.norm() * this->lat0; +} + +//caoyu add 2021-03-17 +void ORB_gen_tables::snap_psialpha( + double olm[], + const int &job, + const Vector3 &R1, + const int &T1, + const int &L1, + const int &m1, + const int &N1, + const Vector3 &R2, + const int &T2, + const int &L2, + const int &m2, + const int &N2) const +{ + + if (job != 0 && job != 1) + { + WARNING_QUIT("ORB_gen_tables::snap_psialpha", "job must be equal to 0 or 1!"); + } + + Numerical_Orbital::set_position(R1, R2); + assert(this->lat0 > 0.0); + + // (1) get distance between R1 and R2 (a.u.) + // judge if there exist overlap + double distance = Numerical_Orbital::get_distance() * this->lat0; + + const double Rcut1 = ORB.Phi[T1].getRcut(); + const double Rcut2 = ORB.Alpha[0].getRcut(); + + if (job == 0) + ZEROS(olm, 1); + else if (job == 1) + ZEROS(olm, 3); + + if (distance > (Rcut1 + Rcut2)) + return; + + //if distance == 0 + //\int psi(r) psi(r-R) dr independent of R if R == 0 + //distance += tiny1 avoid overflow during calculation + const double tiny1 = 1e-12; + const double tiny2 = 1e-10; + if (distance < tiny1) + distance += tiny1; + + // (2) if there exist overlap, calculate the mesh number + // between two atoms + const int rmesh = this->talpha.get_rmesh(Rcut1, Rcut2); + + // (3) Find three dimension of 'Table_DS' + // dim1 : type pairs, equal to T1 here + // dim2 : radial orbital pairs, + // dim3 : find lmax between T1 and T2, and get lmax*2+1 + const int dim1 = T1; + int dim2 = this->talpha.DS_Opair(dim1, L1, L2, N1, N2); + int dim3 = this->talpha.DS_2Lplus1[T1]; + + //Gaunt Index + const int gindex1 = L1 * L1 + m1; + const int gindex2 = L2 * L2 + m2; + + // Peize Lin change rly, grly 2016-08-26 + vector rly; + vector> grly; + + double arr_dR[3]; + arr_dR[0] = Numerical_Orbital::getX() * this->lat0; + arr_dR[1] = Numerical_Orbital::getY() * this->lat0; + arr_dR[2] = Numerical_Orbital::getZ() * this->lat0; + + //double xdr = arr_dR[0] / distance; + //double ydr = arr_dR[1] / distance; + //double zdr = arr_dR[2] / distance; + + //======================= + // *r**l*Ylm_real + // include its derivations + //======================= + if (job == 0) + { + Ylm::rl_sph_harm(dim3 - 1, arr_dR[0], arr_dR[1], arr_dR[2], rly); + } + else + { + Ylm::grad_rl_sph_harm(dim3 - 1, arr_dR[0], arr_dR[1], arr_dR[2], rly, grly); + } + + for (int L = 0; L < dim3; L++) //maxL = dim3-1 + { + //=========================================================== + // triangle rule for L and sum of L, L1, L2 should be even + //=========================================================== + int AL = L1 + L2; + int SL = abs(L1 - L2); + + if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) + continue; + + double Interp_Slm = 0.0; + double Interp_dSlm = 0.0; + double tmpOlm0 = 0.0; + double tmpOlm1 = 0.0; + + // prefactor + double i_exp = pow(-1.0, (L1 - L2 - L) / 2); + double rl = pow(distance, L); + + if (distance > tiny2) + { + Interp_Slm = i_exp * Mathzone::Polynomial_Interpolation( + talpha.Table_DSR[0][dim1][dim2][L], rmesh, MOT.dr, distance); + Interp_Slm /= rl; + } + else // distance = 0.0; + { + Interp_Slm = i_exp * talpha.Table_DSR[0][dim1][dim2][L][0]; + } + + if (job == 1) //calculate the derivative. + { + if (distance > tiny2) + { + Interp_dSlm = i_exp * Mathzone::Polynomial_Interpolation( + talpha.Table_DSR[1][dim1][dim2][L], rmesh, MOT.dr, distance); + Interp_dSlm = Interp_dSlm / pow(distance, L) - Interp_Slm * L / distance; + } + else + { + Interp_dSlm = 0.0; + } + } + + for (int m = 0; m < 2 * L + 1; m++) + { + int gindex = L * L + m; + // double tmpGaunt1 = MGT.Get_Gaunt_SH(L1, m1, L2, m2, L, m); + double tmpGaunt = MGT.Gaunt_Coefficients(gindex1, gindex2, gindex); + + tmpOlm0 = Interp_Slm * tmpGaunt; + + if (job == 1) + { + tmpOlm1 = Interp_dSlm * tmpGaunt; + } + + switch (job) + { + case 0: // calculate overlap. + { + if (NSPIN != 4) + olm[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; + else + { + WARNING_QUIT("ORB_gen_tables::snap_psialpha", "deepks with NSPIN>1 has not implemented yet!"); + } + /* + if( abs ( tmpOlm0 * rly[ MGT.get_lm_index(L, m) ] ) > 1.0e-3 ) + { + cout << " L=" << L << " m=" << m << " tmpOlm0=" << tmpOlm0 + << " rly=" << rly[ MGT.get_lm_index(L, m) ] + << " r=" << olm[0] + << endl; + } + */ + break; + } + case 1: // calculate gradient. + { + for (int ir = 0; ir < 3; ir++) + { + olm[ir] += tmpOlm0 * grly[MGT.get_lm_index(L, m)][ir] + tmpOlm1 * rly[MGT.get_lm_index(L, m)] * arr_dR[ir] / distance; + } + break; + } + default: + break; + } + } //!m + } + + return; +} diff --git a/ABACUS.develop/source/src_lcao/ORB_gen_tables.h b/ABACUS.develop/source/src_lcao/ORB_gen_tables.h index 05b5c07906..6d1caee86e 100644 --- a/ABACUS.develop/source/src_lcao/ORB_gen_tables.h +++ b/ABACUS.develop/source/src_lcao/ORB_gen_tables.h @@ -1,16 +1,13 @@ -//========================================================= -//AUTHOR : Mohan -//DATE : 2009-04-22 -//========================================================= -#ifndef USE_OVERLAP_TABLE_H -#define USE_OVERLAP_TABLE_H +#ifndef ORB_GEN_TABLES_H +#define ORB_GEN_TABLES_H -#include "src_pw/tools.h" #include "ORB_gaunt_table.h" -#include "src_global/ylm.h" #include "ORB_table_beta.h" #include "ORB_table_phi.h" #include "ORB_table_alpha.h" //caoyu add 2020-3-18 +#include "ORB_read.h" +#include "../src_global/vector3.h" +#include "../src_global/matrix.h" //------------------------------------ // used to be 'Use_Overlap_Table', @@ -25,7 +22,12 @@ class ORB_gen_tables ORB_gen_tables(); ~ORB_gen_tables(); - void gen_tables( const int &job0 ); + void gen_tables( + const int &job0, + LCAO_Orbitals &orb, + const int &Lmax_exx, + const int &out_descriptor); // whether to generate descriptors + void set_unit( const double &v ){lat0=v;} void snap_psipsi( @@ -61,6 +63,7 @@ class ORB_gen_tables const int &n2, const Vector3 &Rnl, const int &type, + const matrix &dion, // mohan add 2021-04-25 complex *nlm1=NULL, const int is=0)const; @@ -79,9 +82,7 @@ class ORB_gen_tables const int& I2, const int& l2, const int& m2, - const int& n2, - complex* olm1 = NULL, - const int is = 0)const; + const int& n2)const; // set as public because in hamilt_linear, // we need to destroy the tables: SR,TR,NR diff --git a/ABACUS.develop/source/src_lcao/ORB_nonlocal.cpp b/ABACUS.develop/source/src_lcao/ORB_nonlocal.cpp index bf60401f0e..cd2a30d275 100644 --- a/ABACUS.develop/source/src_lcao/ORB_nonlocal.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_nonlocal.cpp @@ -1,8 +1,5 @@ -//========================================================= -//AUTHOR : liaochen -//DATE : 2008-03-04 -//========================================================= #include "ORB_nonlocal.h" +#include "../src_global/global_function.h" Numerical_Nonlocal::Numerical_Nonlocal() { @@ -32,7 +29,6 @@ void Numerical_Nonlocal::set_type_info const string& label_in, const string& type_ps_in, const int& lmax_in, - matrix& Coefficient_D_in, ComplexMatrix& Coefficient_D_in_so, const int& nproj_in, const int& nproj_in_so, @@ -41,10 +37,7 @@ void Numerical_Nonlocal::set_type_info const bool has_so ) { - if (type_in < 0 || type_in > 2) - { - WARNING("Numerical_Nonlocal", "bad input of type_in: not ready yet for type >2"); - } + //TITLE("Numerical_Nonlocal","set_type_info"); this->type = type_in; this->label = label_in; @@ -56,47 +49,24 @@ void Numerical_Nonlocal::set_type_info } this->lmax = lmax_in; -//---------------------------------------------------------- -//EXPLAIN : Coefficient D used in calculate elements of NLps -//---------------------------------------------------------- -/*2016-07-19, LiuXh - this->Coefficient_D.create( lmax_in+1, lmax_in+1); - for (int L1 = 0; L1 < lmax + 1; L1++) - { - for (int L2 = 0; L2 < lmax + 1; L2++) - { - this->Coefficient_D(L1, L2) = Coefficient_D_in(L1, L2); - } - } -2016-07-19, LiuXh*/ //---------------------------------------------------------- //EXPLAIN : LfromBeta //---------------------------------------------------------- this->nproj = nproj_in; - if(has_so){ + + if(has_so) + { this->nproj_soc = nproj_in_so; } - //assert(nproj <= lmax_in+1); //LiuXh 2016-01-13, 2016-05-16 + assert(nproj <= nproj_in+1); //LiuXh 2016-01-13, 2016-05-16 assert(nproj >= 0); -//2016-07-19 begin, LiuXh - if(!has_so){ - this->Coefficient_D.create( nproj_in+1, nproj_in+1); + //2016-07-19 begin, LiuXh + if(!has_so) + { ZEROS(this->non_zero_count_soc, 4); - if(lmax_in > -1) //LiuXh add 20180328, fix bug of Hydrogen element with single projector pseudopot - { //LiuXh add 20180328 -// for (int L1 = 0; L1 < nproj + 1; L1++) - for (int L1 = 0; L1 < min(this->Coefficient_D.nr, Coefficient_D_in.nr); L1++) - { -// for (int L2 = 0; L2 < nproj + 1; L2++) - for (int L2 = 0; L2 < min(this->Coefficient_D.nc, Coefficient_D_in.nc); L2++) - { - this->Coefficient_D(L1, L2) = Coefficient_D_in(L1, L2); - } - } - } //LiuXh add 20180328 } else//zhengdy-soc { @@ -149,7 +119,7 @@ void Numerical_Nonlocal::set_type_info { for (int L2 = 0; L2 < nproj_soc; L2++) { - if(is==1||is==2) this->Coefficient_D_so(is, L1, L2) = ZERO; + if(is==1||is==2) this->Coefficient_D_so(is, L1, L2) = complex(0.0,0.0); else this->Coefficient_D_so(is, L1, L2) = Coefficient_D_in_so(L1 + nproj_soc*is1, L2 + nproj_soc*is2); if(abs(this->Coefficient_D_so(is, L1, L2).real())>1.0e-8 || abs(this->Coefficient_D_so(is, L1, L2).imag())>1.0e-8) diff --git a/ABACUS.develop/source/src_lcao/ORB_nonlocal.h b/ABACUS.develop/source/src_lcao/ORB_nonlocal.h index b96690e7fc..c13be434c8 100644 --- a/ABACUS.develop/source/src_lcao/ORB_nonlocal.h +++ b/ABACUS.develop/source/src_lcao/ORB_nonlocal.h @@ -1,7 +1,8 @@ #ifndef NUMERICAL_NONLOCAL_H #define NUMERICAL_NONLOCAL_H -#include "../src_pw/tools.h" +#include "../src_global/complexarray.h" +#include "../src_global/complexmatrix.h" #include "ORB_nonlocal_lm.h" //========================================================= //CLASS Numerical_Nonlocal @@ -9,6 +10,8 @@ //about atoms //Feature : set and store information about ps infomation // related to atoms +//AUTHOR : liaochen +//DATE : 2008-03-04 //========================================================= class Numerical_Nonlocal @@ -18,40 +21,34 @@ class Numerical_Nonlocal Numerical_Nonlocal(); ~Numerical_Nonlocal(); -//========================================================== -// EXPLAIN : get information from ps orbitals -// MEMBER FUNCTION : -//=========================================================== - // mohan add 2011-03-07 const int& getL_Beta(const int &nb){ return this->LfromBeta[nb]; } + const int& getLmax() const { return this->lmax; } + const int& getType() const { return this->type; } + const string& getLabel() const { return this->label; } + const string& getType_ps() const { return this->type_ps; } - - const double& getCoefficient_D(const int& L1, const int& L2) - const { return this->Coefficient_D(L1, L2); } const complex& getCoefficient_D_so(const int& is, const int& L1, const int& L2) const { return this->Coefficient_D_so(is, L1, L2); } + const int& get_index1_soc(const int& is, const int& no) const { return this->index1_soc[is][no]; } + const int& get_index2_soc(const int& is, const int& no) const { return this->index2_soc[is][no]; } + const int& get_count_soc(const int& is) const { return this->non_zero_count_soc[is]; } -//========================================================== -// EXPLAIN : set information about Numerical Orbital -// why double** cannot have const in the front??? -//========================================================== void set_type_info( const int& type_in, const string& label_in, const string& type_ps_in, const int& lmax_in, - matrix& Coefficient_D_in, ComplexMatrix& Coefficient_D_in_so, const int& nproj_in, const int& nproj_in_so, @@ -59,7 +56,7 @@ class Numerical_Nonlocal const Numerical_Nonlocal_Lm* ps_orbital_in, const bool has_so); - Numerical_Nonlocal_Lm* Proj;// length: nproj(only store radial function ) + Numerical_Nonlocal_Lm* Proj; // length: nproj(only store radial function ) const double& get_rcut_max(void) const { return rcut_max; } @@ -67,32 +64,30 @@ class Numerical_Nonlocal private: -//========================================================== -// MEMBER FUNCTION : -// NAME : label (atom type) -// NAME : lmax( max value of L angular momentum) -//=========================================================== - string label; - int type; - int lmax; + string label; // atom type + + int type; // number of atom types + + int lmax; // max value of L angular momentum + double rcut_max; + string type_ps; //local or nonlocal - matrix Coefficient_D; //Coefficient Matrix dimension : (lmax+1) * (lmax+1) - - // mohan add 2011-03-07 - // each Beta may have different L. + int nproj; + int *LfromBeta; - // PLEASE consider the following parameters can be moved to the 'pseudopotential' module - // mohan note 2021-03-28 - int nproj_soc;//demention of D_ij^so + // spin-orbital related + int nproj_soc; //dimension of D_ij^so ComplexArray Coefficient_D_so; //(:,:,:), spin-orbit case, added by zhengdy-soc int non_zero_count_soc[4]; - int *index1_soc[4], *index2_soc[4]; + int *index1_soc[4]; + + int *index2_soc[4]; }; #endif diff --git a/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.cpp b/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.cpp index d693f7a6da..e0ba630b11 100644 --- a/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.cpp @@ -1,9 +1,12 @@ -//========================================================= -//AUTHOR : liaochen -//DATE : 2008-03-04 -//========================================================= +#include +#include +#include +#include #include "ORB_nonlocal_lm.h" -#include "../src_pw/global.h" +#include "../src_global/math_integral.h" +#include "../src_global/global_function.h" +#include "../src_global/mathzone.h" // use Polynomial_Interpolation_xy +#include "../src_global/mathzone_add1.h" // use SplineD2 Numerical_Nonlocal_Lm::Numerical_Nonlocal_Lm() { @@ -158,8 +161,7 @@ void Numerical_Nonlocal_Lm::set_NL_proj( //this->extra_uniform(dr_uniform); // (2) get the beta_k this->get_kradial(); - // (3) - this->plot(); + return; } @@ -228,7 +230,9 @@ void Numerical_Nonlocal_Lm::get_kradial(void) double *jl = new double[nr]; double *integrated_func = new double[nr]; - const double pref = sqrt( 2.0 / PI ); + // mohan add constant of pi, 2021-04-26 + const double pi = 3.14159265358979323846; + const double pref = sqrt( 2.0 / pi ); for (int ik = 0; ik < nk; ik++) { @@ -245,7 +249,7 @@ void Numerical_Nonlocal_Lm::get_kradial(void) integrated_func[ir] = this->beta_r[ir] * this->r_radial[ir] * jl[ir]; } - Mathzone::Simpson_Integral( + Integral::Simpson_Integral( this->nr, integrated_func, this->rab, @@ -259,7 +263,7 @@ void Numerical_Nonlocal_Lm::get_kradial(void) } -void Numerical_Nonlocal_Lm::plot(void)const +void Numerical_Nonlocal_Lm::plot(const int &my_rank)const { string orbital_type; switch( this->angular_momentum_l ) @@ -272,7 +276,7 @@ void Numerical_Nonlocal_Lm::plot(void)const default: WARNING_QUIT("Numerical_Orbital_Lm::plot","Please check in functoin."); } - if(MY_RANK==0) + if(my_rank==0) { stringstream ssr, ssk, ssru; ssr << global_out_dir << this->label << "/" @@ -290,7 +294,7 @@ void Numerical_Nonlocal_Lm::plot(void)const if (!ofsk || !ofsr || !ofsru) { - WARNING("Numerical_Orbital_Lm : plot", "Can't open files !"); + WARNING_QUIT("Numerical_Orbital_Lm::plot", "Can't open files!"); } for (int i = 0; i < this->nr; i++) diff --git a/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.h b/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.h index 9b6eb4e531..2d0cdc96cf 100644 --- a/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.h +++ b/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.h @@ -1,11 +1,15 @@ #ifndef NUMERICAL_NONLOCAL_LM #define NUMERICAL_NONLOCAL_LM -#include "../src_pw/tools.h" +#include +using namespace std; + //========================================================= //CLASS Numerical_Nonlocal_Lm //Note : contain information about each projector // all features of projector's shape +//AUTHOR : liaochen +//DATE : 2008-03-04 //========================================================= class Numerical_Nonlocal_Lm @@ -52,7 +56,7 @@ class Numerical_Nonlocal_Lm const double &dk_in, const double &dr_uniform_in); - void plot()const; + void plot(const int &my_rank)const; private: diff --git a/ABACUS.develop/source/src_lcao/ORB_read.cpp b/ABACUS.develop/source/src_lcao/ORB_read.cpp index bd85939faa..653eb01540 100644 --- a/ABACUS.develop/source/src_lcao/ORB_read.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_read.cpp @@ -1,6 +1,11 @@ #include "ORB_read.h" -#include "../src_pw/global.h" // only use ucell.atoms[it] #include // Peize Lin fix bug about strcmp 2016-08-02 +#include +#include "../src_global/math_integral.h" +//#include +//#include +#include +using namespace std; //============================== // Define an object here! @@ -37,7 +42,7 @@ LCAO_Orbitals::~LCAO_Orbitals() #ifdef __MPI // be called in unitcell_pseudo. -void LCAO_Orbitals::bcast_files(void) +void LCAO_Orbitals::bcast_files(const int &ntype_in) { TITLE("LCAO_Orbitals","bcast_files"); @@ -50,10 +55,10 @@ void LCAO_Orbitals::bcast_files(void) return; } - assert(ucell.ntype > 0 ); + assert(ntype_in > 0 ); ofs_running << "\n READING ORBITAL FILE NAMES FOR LCAO" << endl; - for(int it=0; it 0.0); assert(Rmax > 0.0); - this->ntype = ucell.ntype; - this->lmax = ucell.lmax; - for(int i=0; intype = ntype_in; + assert(ntype>0); + + // lmax: lmax used in local orbitals as basis sets + assert(lmax_in>=0); // mohan add 2021-04-16 + this->lmax = lmax_in; //------------------------------------------------- //(2) set the kmesh according to ecutwfc and dk. @@ -165,10 +177,11 @@ void LCAO_Orbitals::Read_Orbitals(void) this->kmesh = static_cast( sqrt(ecutwfc) / dk ) + 4; } -// PLEASE avoid using 'INPUT.' as global variable -// mohan note 2021-03-23 // jingan add for calculate r(R) matrix - if(INPUT.out_r_matrix) kmesh = kmesh * 4; + if(out_r_matrix) + { + kmesh = kmesh * 4; + } // this->kmesh = static_cast (PI / 0.01 / 4 / this->dk); if(kmesh%2==0) kmesh++; @@ -181,14 +194,11 @@ void LCAO_Orbitals::Read_Orbitals(void) // Read in numerical atomic orbitals for each atom type. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> delete[] this->Phi; -// PLEASE avoid using 'ucell' as global variable -// if 'ntype' is really needed, the variable should be initialized -// as a parameter of this class -// mohan note 2021-03-23 - this->Phi = new Numerical_Orbital[ucell.ntype]; - for(int it=0; itPhi = new Numerical_Orbital[ntype]; + for(int it=0; itRead_PAO(it); + this->Read_PAO(it, my_rank); } @@ -201,11 +211,11 @@ void LCAO_Orbitals::Read_Orbitals(void) // mohan note 2011-03-04 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> delete[] this->Beta; - this->Beta = new Numerical_Nonlocal[ucell.ntype]; + this->Beta = new Numerical_Nonlocal[ntype]; delete[] nproj; - this->nproj = new int[ucell.ntype]; - ZEROS(nproj, ucell.ntype); + this->nproj = new int[ntype]; + ZEROS(nproj, ntype); this->nprojmax = 0; @@ -214,8 +224,11 @@ void LCAO_Orbitals::Read_Orbitals(void) // if false: get nonlocal information from .upf or .vwr directly bool readin_nonlocal = false; - for(int it=0; itRead_NonLocal(it, this->nproj[it]); @@ -224,10 +237,10 @@ void LCAO_Orbitals::Read_Orbitals(void) { this->Set_NonLocal(it, this->nproj[it]); } +#endif this->nprojmax = std::max( this->nprojmax, this->nproj[it] ); } - this->set_nl_index(); ofs_running << " max number of nonlocal projetors among all species is " << nprojmax << endl; //caoyu add 2021-3-16 @@ -237,10 +250,7 @@ void LCAO_Orbitals::Read_Orbitals(void) //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> -// PLEASE avoid using 'INPUT.' as global variable -// the descriptor parameter can be used as an input parameter -// mohan note 2021-03-23 - if (INPUT.out_descriptor && BASIS_TYPE == "lcao") //condition: descriptor in lcao line + if (out_descriptor>0) //condition: descriptor in lcao line { delete[] this->Alpha; @@ -255,7 +265,11 @@ void LCAO_Orbitals::Read_Orbitals(void) } +#ifdef __NORMAL + +#else +#include "../src_pw/global.h" // mohan add 2013-08-02 // In order to get rid of the read in file .NONLOCAL. void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) @@ -268,20 +282,14 @@ void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) // get the number of non-local projectors n_projectors = atom->nbeta; - // PLEASE avoid using capital letters for local variables // mohan note 2021-03-23 - const int N_PROJECTORS = atom->nh;//zhengdy-soc -//cout << " number of projectros " << N_PROJECTORS << endl; -// cout << " number of projectros " << n_projectors << endl; + const int nh = atom->nh;//zhengdy-soc // set the nonlocal projector objects Numerical_Nonlocal_Lm* tmpBeta_lm = new Numerical_Nonlocal_Lm[n_projectors]; - //const int nproj_allowed = atom->lmax + 1; - //matrix Coefficient_D_in(nproj_allowed, nproj_allowed); //LiuXh 2016-01-14 - matrix Coefficient_D_in(n_projectors, n_projectors); //LiuXh 2016-01-14 - ComplexMatrix Coefficient_D_in_so(N_PROJECTORS*2, N_PROJECTORS*2);//zhengdy-soc + ComplexMatrix Coefficient_D_in_so(nh*2, nh*2);//zhengdy-soc if(!atom->has_so) { @@ -289,11 +297,7 @@ void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) { const int lnow = atom->lll[p1]; - // this will be wrong if dion is non-diagoal - //Coefficient_D_in(lnow,lnow)=atom->dion(p1,p1);//LiuXh 2016-01-14 - Coefficient_D_in(p1,p1)=atom->dion(p1,p1);//LiuXh 2016-01-14 - - // only keep the nonzero part. + // only keep the nonzero part. int cut_mesh = atom->mesh; for(int ir=atom->mesh-1; ir>=0; --ir) { @@ -325,17 +329,20 @@ void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) this->dk, dr_uniform); // delta k mesh in reciprocal space + tmpBeta_lm[p1].plot(MY_RANK); + delete[] beta_r; } - WARNING("LCAO_Orbitals::Set_NonLocal","bug in line "+TO_STRING(__LINE__)+", matrix ic>=nc"); + // mohan comment out 2021-04-26 + //WARNING("LCAO_Orbitals::Set_NonLocal","bug in line "+TO_STRING(__LINE__)+", matrix ic>=nc"); + // Peize Lin add 2019-01-23 this->Beta[it].set_type_info(it, atom->label, atom->pp_type, atom->lmax, - Coefficient_D_in, Coefficient_D_in_so, n_projectors, 0, @@ -376,27 +383,28 @@ void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) { for(int is2=0;is2<2;is2++) { - complex coeff = complex(0.0,0.0); - for(int m=-l1-1;mdion(p1,p2) + * soc.fcoef(it, is1, is2, ip1, ip2); + if(p1 != p2) { - const int mi = soc.sph_ind(l1,j1,m,is1) + lmaxkb ; - const int mj = soc.sph_ind(l2,j2,m,is2) + lmaxkb ; - coeff += soc.rotylm(m1,mi) * soc.spinor(l1,j1,m,is1)* - conj(soc.rotylm(m2,mj))*soc.spinor(l2,j2,m,is2); + soc.fcoef(it, is1, is2, ip1, ip2) = complex(0.0,0.0); } - soc.fcoef(it,is1,is2,ip1,ip2) = coeff; - Coefficient_D_in_so(ip1 + N_PROJECTORS*is1, ip2 + N_PROJECTORS*is2) = atom->dion(p1,p2) * soc.fcoef(it, is1, is2, ip1, ip2); - if(p1 != p2) soc.fcoef(it, is1, is2, ip1, ip2) = complex(0.0,0.0); - } - } - } + }// end is2 + }// end is1 + }// end l1==l2 ip2++; - } - } - assert(ip2==N_PROJECTORS); + }// end m2 + }// end p2 + assert(ip2==nh); ip1++; - } - // only keep the nonzero part. + }// end m1 + + // only keep the nonzero part. int cut_mesh = atom->mesh; for(int ir=atom->mesh-1; ir>=0; --ir) { @@ -406,9 +414,11 @@ void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) break; } } - if(cut_mesh %2 == 0) ++cut_mesh; + if(cut_mesh %2 == 0) + { + ++cut_mesh; + } -// cout << " cut_mesh=" << cut_mesh << endl; double* beta_r = new double[cut_mesh]; ZEROS(beta_r, cut_mesh); for(int ir=0; irdk, dr_uniform); // delta k mesh in reciprocal space + tmpBeta_lm[p1].plot(MY_RANK); + delete[] beta_r; } - assert(ip1==N_PROJECTORS); + assert(ip1==nh); this->Beta[it].set_type_info( it, atom->label, atom->pp_type, atom->lmax, - Coefficient_D_in, Coefficient_D_in_so, n_projectors, - N_PROJECTORS, + nh, atom->lll, tmpBeta_lm, 1);//zhengdy-soc 2018-09-10 @@ -450,7 +461,7 @@ void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) delete[] tmpBeta_lm; - cout << " Set NonLocal Pseudopotential Projectors " << endl; + cout << " SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS" << endl; return; } @@ -590,7 +601,7 @@ void LCAO_Orbitals::Read_NonLocal(const int &it, int &n_projectors) #ifdef __MPI Parallel_Common::bcast_int(n_projectors); // mohan add 2010-12-20 - Parallel_Common::bcast_double(Coefficient_D_in.c, Coefficient_D_in.nr * Coefficient_D_in.nc); +// Parallel_Common::bcast_double(Coefficient_D_in.c, Coefficient_D_in.nr * Coefficient_D_in.nc); #endif Numerical_Nonlocal_Lm* tmpBeta_lm = new Numerical_Nonlocal_Lm[n_projectors]; @@ -674,6 +685,8 @@ void LCAO_Orbitals::Read_NonLocal(const int &it, int &n_projectors) this->dk, dr_uniform); // delta k mesh in reciprocal space + tmpBeta_lm[p1].plot(MY_RANK); + delete[] radial_ps; delete[] rab_ps; delete[] beta_r; @@ -684,340 +697,87 @@ void LCAO_Orbitals::Read_NonLocal(const int &it, int &n_projectors) } }// end projectors. - this->Beta[it].set_type_info(it, label, ps_type, nlmax, Coefficient_D_in, Coefficient_D_in_so, n_projectors, 0, LfromBeta, tmpBeta_lm, ucell.atoms[it].has_so); + this->Beta[it].set_type_info( + it, + label, + ps_type, + nlmax, + Coefficient_D_in_so, + n_projectors, + 0, + LfromBeta, + tmpBeta_lm, + ucell.atoms[it].has_so); ifs.close(); + delete[] LfromBeta; delete[] tmpBeta_lm; return; } +#endif // end for Read and Set Nonlocal, mohan add 2021-04-26 -void LCAO_Orbitals::Read_PAO(const int& it) + +//------------------------------------------------------- +// mohan note 2021-04-26 +// to_caoyu: +// 1) read in lmaxt and nchi directly from orbital files +// 2) pass nchi to phi via this->Phi[it].set_orbital_info +// be careful! nchi[l] may be different for differnt phi +//------------------------------------------------------- +void LCAO_Orbitals::Read_PAO( + const int& it, + const int &my_rank) // mohan add 2021-04-26 { TITLE("LCAO_Orbitals","Read_PAO"); - int lmaxt = ucell.atoms[it].nwl; - - // OUT(ofs_running,"Lmax for this type",lmaxt); - // allocate space - // number of chi for each L. - int *nchi = new int[lmaxt+1]; - for(int l=0; l<=lmaxt; l++) + ifstream in_ao; + bool open=false; + if(my_rank==0) { - nchi[l] = ucell.atoms[it].l_nchi[l]; - this->nchimax = std::max( this->nchimax, nchi[l]); + in_ao.open(this->orbital_file[it].c_str()); + if(in_ao) + { + open=true; + } } - - // calculate total number of chi - int total_nchi = 0; - for(int l=0; l<=lmaxt; l++) - { - total_nchi += nchi[l]; - } - // OUT(ofs_running,"Total number of chi(l,n)",total_nchi); - - delete[] Phi[it].phiLN; - this->Phi[it].phiLN = new Numerical_Orbital_Lm[total_nchi]; - - ifstream in; - - int count=0; - ofs_running << " " << setw(8) << "ORBITAL" << setw(3) << "L" - << setw(3) << "N" << setw(8) << "nr" << setw(8) << "dr" - << setw(8) << "RCUT" << setw(12) << "CHECK_UNIT" - << setw(12) << "NEW_UNIT" << endl; - for (int L=0; L<=lmaxt; L++) - { - for (int N=0; Norbital_file[it].c_str()); - if(in) - { - open=true; - } - } -#ifdef __MPI - Parallel_Common::bcast_bool( open ); -#endif - if(!open) - { - ofs_warning << " Orbital file : " << this->orbital_file[it] << endl; - WARNING_QUIT("LCAO_Orbitals::Read_PAO","Couldn't find orbital files"); - } - - double* radial; // radial mesh - double* psi; // radial local orbital - double* psir;// psi * r - double* rab;// dr - int meshr; // number of mesh points - char word[80]; - double dr; // only used in case 1 - - int meshr_read; - if(MY_RANK==0) //pengfei 2014-10-13 - { - while (in.good()) - { - in >> word; - if (std::strcmp(word , "END") == 0) // Peize Lin fix bug about strcmp 2016-08-02 - { - break; - } - } - - CHECK_NAME(in, "Mesh"); - in >> meshr; - meshr_read = meshr; - if(meshr%2==0) - { - ++meshr; - } - } - -#ifdef __MPI - Parallel_Common::bcast_int( meshr ); - Parallel_Common::bcast_int( meshr_read ); -#endif - if(MY_RANK==0) - { - CHECK_NAME(in, "dr"); - in >> dr; - } - #ifdef __MPI - Parallel_Common::bcast_double( dr ); + Parallel_Common::bcast_bool( open ); #endif - // set the number of mesh and the interval distance. - ofs_running << setw(8) << meshr << setw(8) << dr; - - radial = new double[meshr]; - psi = new double[meshr]; - psir = new double[meshr]; - rab = new double[meshr]; - - ZEROS( radial, meshr ); - ZEROS( psi, meshr); - ZEROS( psir, meshr ); - ZEROS( rab, meshr ); - - for(int ir=0; ir> name1 >> name2 >> name3; - assert( name1 == "Type" ); - in >> tmp_it >> tmp_l >> tmp_n; - if( L == tmp_l && N == tmp_n ) - { - // meshr_read is different from meshr if meshr is even number. - for(int ir=0; ir> psi[ir]; - /* - double rl = pow (ir*dr, l); - psi[ir] *= rl; - */ - psir[ir] = psi[ir] * radial[ir]; - } - find = true; - } - else - { - double no_use; - for(int ir=0; ir> no_use; - } - } - }//end find - } - -#ifdef __MPI - Parallel_Common::bcast_bool(find); -#endif - if(!find) - { - WARNING_QUIT("LCAO_Orbitals::Read_PAO","Can't find atomic orbitals."); - } - -#ifdef __MPI - Parallel_Common::bcast_double( psi, meshr_read ); // mohan add 2010-06-24 - Parallel_Common::bcast_double( psir, meshr_read ); -#endif - - // renormalize radial wave functions - double* inner = new double[meshr]; - for(int ir=0; irPhi[it].phiLN[count].set_orbital_info( - ucell.atoms[it].label, - it, //type - L, //angular momentum L - N, // number of orbitals of this L - meshr, // number of radial mesh - rab, - radial,// radial mesh value(a.u.) - Numerical_Orbital_Lm::Psi_Type::Psi,// psi type next - psi, // radial wave function - this->kmesh, - this->dk, - this->dr_uniform, - true, - true); // delta k mesh in reciprocal space - - delete[] radial; - delete[] rab; - delete[] psir; - delete[] psi; - - ++count; - in.close(); - } - } - - this->Phi[it].set_orbital_info( - it, // type - ucell.atoms[it].label, // label - lmaxt, - nchi, - total_nchi); //copy twice ! - - delete[] nchi; - return; -} - -void LCAO_Orbitals::set_nl_index(void) -{ - TITLE("LCAO_Orbitals","set_nl_index"); - int ntype = ucell.ntype; - - this->nkb=0; - for(int it=0; itorbital_file[it] << endl; + WARNING_QUIT("LCAO_Orbitals::Read_PAO","Couldn't find orbital files"); } - // mohan update 2011-05-01 - if(nkb==0) - { - WARNING("LCAO_Orbitals","No non-local projectos, it must all be H atoms."); - return; - } + ofs_running << " " << setw(12) << "ORBITAL" << setw(3) << "L" + << setw(3) << "N" << setw(8) << "nr" << setw(8) << "dr" + << setw(8) << "RCUT" << setw(12) << "CHECK_UNIT" + << setw(12) << "NEW_UNIT" << endl; + //lmax and nchimax for type it + int lmaxt=0; + int nchimaxt=0; - this->itiaib2ib_all.create(ntype, ucell.namax, this->nkb); - - int ib_all = 0; - for(int it=0; itnproj[it]; ib++) - { - for(int m=0; m< 2*Beta[it].Proj[ib].getL()+1; m++) - { - itiaib2ib_all(it,ia,ib) = ib_all; - ++ib_all; - } - } - */ - } - } - assert(ib_all==nkb); - - - int nh_max = 0; - for(int it=0; itib2_ylm.create(ntype, nh_max); - for(int it=0; itnproj[it]; ib++) - { - const int L = Beta[it].Proj[ib].getL(); - for(int m=0; m<2*L+1; m++) - { - this->ib2_ylm(it, index) = L*L+m; - ++index; - } - } - } + this->read_orb_file(in_ao, it, lmaxt, nchimaxt, this->Phi); + //lmax and nchimax for all types + this->lmax = std::max(this->lmax, lmaxt); + this->nchimax = std::max(this->nchimax, nchimaxt); + + in_ao.close(); return; } + //caoyu add 2021-3-16 void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis { TITLE("LCAO_Orbitals", "Read_Descriptor"); - ifstream in; + ifstream in_de; ofs_running << " " << setw(12) << "DESCRIPTOR" << setw(3) << "L" << setw(3) << "N" << setw(8) << "nr" << setw(8) << "dr" << setw(8) << "RCUT" << setw(12) << "CHECK_UNIT" @@ -1027,8 +787,8 @@ void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis bool open = false; if (MY_RANK == 0) { - in.open(this->descriptor_file.c_str()); - if (in) + in_de.open(this->descriptor_file.c_str()); + if (in_de) { open = true; } @@ -1042,70 +802,91 @@ void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis WARNING_QUIT("LCAO_Orbitals::Read_Descriptor", "Couldn't find orbital files for descriptor"); } - //read lmax and nchi[l] - int lmax = 0; - int nchimax = 0; - int nchi[10]={0}; + this->lmax_d = 0; + this->nchimax_d = 0; + + this->read_orb_file(in_de, 0, this->lmax_d, this->nchimax_d, this->Alpha); + + in_de.close(); + + return; +} + + +void LCAO_Orbitals::read_orb_file( + ifstream &ifs, + const int &it, + int &lmax, + int &nchimax, + Numerical_Orbital* ao) +{ + TITLE("LCAO_Orbitals","read_orb_file"); char word[80]; if (MY_RANK == 0) { - while (in.good()) + while (ifs.good()) { - in >> word; + ifs >> word; if (std::strcmp(word, "Lmax") == 0) { - in >> lmax; + ifs >> lmax; break; } } - // allocate space - // number of chi for each L. + } +#ifdef __MPI + Parallel_Common::bcast_int(lmax); +#endif + + int* nchi = new int[lmax]; // allocate space: number of chi for each L. + + if (MY_RANK == 0) + { for (int l = 0; l <= lmax; l++) { - in >> word >> word >> word >> nchi[l]; + ifs >> word >> word >> word >> nchi[l]; nchimax = std::max(nchimax, nchi[l]); } } #ifdef __MPI - Parallel_Common::bcast_int(lmax); - Parallel_Common::bcast_int(nchimax); - Parallel_Common::bcast_int(nchi, lmax + 1); + Parallel_Common::bcast_int(nchimax); + Parallel_Common::bcast_int(nchi, lmax + 1); #endif - this->lmax_d = lmax; - this->nchimax_d = nchimax; + // calculate total number of chi int total_nchi = 0; for (int l = 0; l <= lmax; l++) { total_nchi += nchi[l]; } - //OUT(ofs_running,"Total number of chi(l,n)",total_nchi); - this->Alpha[0].phiLN = new Numerical_Orbital_Lm[total_nchi]; + //OUT(ofs_running,"Total number of chi(l,n)",total_nchi); + delete[] ao[it].phiLN; + ao[it].phiLN = new Numerical_Orbital_Lm[total_nchi]; - int meshr; // number of mesh points - int meshr_read; - double dr; + int meshr=0; // number of mesh points + int meshr_read=0; + double dr=0.0; if (MY_RANK == 0) { - while (in.good()) + while (ifs.good()) { - in >> word; + ifs >> word; if (std::strcmp(word, "END") == 0) // Peize Lin fix bug about strcmp 2016-08-02 { break; } } - CHECK_NAME(in, "Mesh"); - in >> meshr; + CHECK_NAME(ifs, "Mesh"); + ifs >> meshr; meshr_read = meshr; if (meshr % 2 == 0) { ++meshr; } - CHECK_NAME(in, "dr"); - in >> dr; + CHECK_NAME(ifs, "dr"); + ifs >> dr; } #ifdef __MPI @@ -1115,8 +896,12 @@ void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis #endif int count = 0; - string name1, name2; - int tmp_l, tmp_n; + string name1; + string name2; + string name3; + int tmp_it=0; + int tmp_l=0; + int tmp_n=0; for (int L = 0; L <= lmax; L++) { @@ -1137,10 +922,13 @@ void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis psir = new double[meshr]; rab = new double[meshr]; - ZEROS(radial, meshr); - ZEROS(psi, meshr); - ZEROS(psir, meshr); - ZEROS(rab, meshr); + for(int im=0; im> name1 >> name2; - in >> tmp_l >> tmp_n; + ifs >> name1 >> name2>> name3; + ifs >> tmp_it >> tmp_l >> tmp_n; + assert( name1 == "Type" ); if (L == tmp_l && N == tmp_n) { // meshr_read is different from meshr if meshr is even number. for (int ir = 0; ir < meshr_read; ir++) { - in >> psi[ir]; - /* - double rl = pow (ir*dr, l); - psi[ir] *= rl; - */ + ifs >> psi[ir]; psir[ir] = psi[ir] * radial[ir]; } find = true; @@ -1187,7 +972,7 @@ void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis double no_use; for (int ir = 0; ir < meshr_read; ir++) { - in >> no_use; + ifs >> no_use; } } }//end find @@ -1198,7 +983,7 @@ void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis #endif if (!find) { - WARNING_QUIT("LCAO_Orbitals::Read_Descriptor", "Can't find descriptor orbitals."); + WARNING_QUIT("LCAO_Orbitals::read_orb_file", "Can't find orbitals."); } #ifdef __MPI @@ -1207,16 +992,16 @@ void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis #endif // renormalize radial wave functions - double* inner = new double[meshr]; + double* inner = new double[meshr](); for (int ir = 0; ir < meshr; ir++) { inner[ir] = psir[ir] * psir[ir]; } double unit = 0.0; -// PLEASE make Simpson_Integral as input parameters? -// mohan note 2021-03-23 - Mathzone::Simpson_Integral(meshr, inner, rab, unit); + Integral::Simpson_Integral(meshr, inner, rab, unit); + + assert(unit>0.0); // check unit: \sum ( psi[r] * r )^2 = 1 ofs_running << setprecision(3) << setw(12) << unit; @@ -1231,13 +1016,13 @@ void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis { inner[ir] = psir[ir] * psir[ir]; } - Mathzone::Simpson_Integral(meshr, inner, rab, unit); + Integral::Simpson_Integral(meshr, inner, rab, unit); delete[] inner; ofs_running << setw(12) << unit << endl; - this->Alpha[0].phiLN[count].set_orbital_info( - "H", //any type - 1, //any type + ao[it].phiLN[count].set_orbital_info( + ucell.atoms[it].label, + it, //type L, //angular momentum L N, // number of orbitals of this L meshr, // number of radial mesh @@ -1259,14 +1044,13 @@ void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis ++count; } } - - in.close(); - - this->Alpha[0].set_orbital_info( - 1, // any type - "H", // any label + ao[it].set_orbital_info( + it, // type + ucell.atoms[it].label, // label lmax, nchi, total_nchi); //copy twice ! + + delete[] nchi; return; } diff --git a/ABACUS.develop/source/src_lcao/ORB_read.h b/ABACUS.develop/source/src_lcao/ORB_read.h index 06ed11f642..2a58aee82e 100644 --- a/ABACUS.develop/source/src_lcao/ORB_read.h +++ b/ABACUS.develop/source/src_lcao/ORB_read.h @@ -1,7 +1,6 @@ #ifndef LCAO_ORBITALS_H #define LCAO_ORBITALS_H -#include "../src_pw/tools.h" #include "ORB_atomic.h" #include "ORB_atomic_lm.h" #include "ORB_nonlocal.h" @@ -20,22 +19,32 @@ class LCAO_Orbitals LCAO_Orbitals(); ~LCAO_Orbitals(); - void Read_Orbitals(void); + void Read_Orbitals( + const int &ntype_in, + const int &lmax_in, + const int &out_descriptor, // mohan add 2021-04-25 + const int &out_r_matrix, // mohan add 2021-04-26 + const int &my_rank); // mohan add 2021-04-26 - void Read_PAO(const int& it); + void Read_PAO( + const int& it, + const int& my_rank); // mohan add 2021-04-26 +#ifdef __NORMAL + +#else // in order to get rid of the .NONLOCAL file. void Set_NonLocal(const int &it, int &n_projectors); // read in the NONLOCAL projector from file. void Read_NonLocal(const int& it, int &n_projectors); +#endif - void set_nl_index(void); void Read_Descriptor(void); //caoyu add 2020-3-16 #ifdef __MPI - void bcast_files(void); + void bcast_files(const int &ntype_in); #endif const double& get_ecutwfc(void) const {return ecutwfc;} @@ -67,9 +76,6 @@ class LCAO_Orbitals double Rmax; int *nproj; //mohan add 2010-12-19 int nprojmax; // mohan add 2010-03-07 - int nkb; // total number of projectors. - IntArray itiaib2ib_all; - IntArray ib2_ylm; double dr_uniform; @@ -82,12 +88,17 @@ class LCAO_Orbitals private: - int kmesh; + int ntype; // number of elements + int kmesh; // number of points on kmesh + int lmax; int nchimax; + int lmax_d; //caoyu add 2021-03-17 int nchimax_d; //caoyu add 2021-03-17 - int ntype; + void read_orb_file(ifstream &ifs, + const int &it, int &lmax, + int &nchimax, Numerical_Orbital* ao); //caoyu add 2021-04-26 }; diff --git a/ABACUS.develop/source/src_lcao/ORB_table_alpha.cpp b/ABACUS.develop/source/src_lcao/ORB_table_alpha.cpp index d0f639d28d..58b298272b 100644 --- a/ABACUS.develop/source/src_lcao/ORB_table_alpha.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_table_alpha.cpp @@ -1,468 +1,465 @@ -//caoyu add 2021-03-17 - -#include "ORB_table_alpha.h" -#include "ORB_read.h" -#include "../src_pw/global.h" -#include -#include "../src_ri/exx_abfs.h" -#include "../src_io/winput.h" - -double ORB_table_alpha::dr = -1.0; - -ORB_table_alpha::ORB_table_alpha() -{ - destroy_nr = false; - - ntype = 0; - lmax = 0; - kmesh = 0; - Rmax = 0.0; - dr = 0.0; - dk = 0.0; - - nlm = 0; - Rmesh = 0; - - kpoint = new double[1]; - r = new double[1]; - rab = new double[1]; - kab = new double[1]; - DS_2Lplus1 = new int[1]; -} - -ORB_table_alpha::~ORB_table_alpha() -{ - delete[] kpoint; - delete[] r; - delete[] rab; - delete[] kab; - delete[] DS_2Lplus1; -} - -void ORB_table_alpha::allocate -( - const int& ntype_in, - const int& lmax_in, - const int& kmesh_in, - const double& Rmax_in, - const double& dr_in, - const double& dk_in -) -{ - TITLE("ORB_table_alpha", "allocate"); - - this->ntype = ntype_in;// type of elements. - this->lmax = lmax_in; - this->kmesh = kmesh_in; - this->Rmax = Rmax_in; - this->dr = dr_in; - this->dk = dk_in; - - assert(ntype > 0); - assert(lmax >= 0); - assert(kmesh > 0.0); - assert(Rmax >= 0.0); - assert(dr > 0.0); - assert(dk > 0.0); - - // calculated from input parameters - this->nlm = (2 * lmax + 1) * (2 * lmax + 1); - this->Rmesh = static_cast(Rmax / dr) + 4; - if (Rmesh % 2 == 0) - { - ++Rmesh; - } - - // OUT(ofs_running,"lmax",lmax); - // OUT(ofs_running,"Rmax (Bohr)",Rmax); - // OUT(ofs_running,"dr (Bohr)",dr); - // OUT(ofs_running,"dk",dk); - // OUT(ofs_running,"nlm",nlm); - // OUT(ofs_running,"kmesh",kmesh); - - delete[] kpoint; - delete[] r; - kpoint = new double[kmesh]; - r = new double[Rmesh]; - - delete[] rab; - delete[] kab; - kab = new double[kmesh]; - rab = new double[Rmesh]; - - for (int ik = 0; ik < kmesh; ik++) - { - kpoint[ik] = ik * dk_in; - kab[ik] = dk_in; - } - - for (int ir = 0; ir < Rmesh; ir++) - { - r[ir] = ir * dr; - rab[ir] = dr; - } - - // OUT(ofs_running,"allocate kpoint, r, rab, kab","Done"); - return; -} - - -int ORB_table_alpha::get_rmesh(const double& R1, const double& R2) -{ - int rmesh = static_cast((R1 + R2) / ORB_table_alpha::dr) + 5; - //mohan update 2009-09-08 +1 ==> +5 - //considering interpolation or so on... - if (rmesh % 2 == 0) rmesh++; - - if (rmesh <= 0) - { - ofs_warning << "\n R1 = " << R1 << " R2 = " << R2; - ofs_warning << "\n rmesh = " << rmesh; - WARNING_QUIT("ORB_table_alpha::get_rmesh", "rmesh <= 0"); - } - return rmesh; -} - - - -void ORB_table_alpha::cal_S_PhiAlpha_R( - Sph_Bessel_Recursive::D2* pSB, // mohan add 2021-03-06 - const int& l, - const Numerical_Orbital_Lm& n1, - const Numerical_Orbital_Lm& n2, - const int& rmesh, - double* rs, - double* drs) -{ - timer::tick("ORB_table_alpha", "S_PhiAlpha_R"); - - assert(kmesh > 0); - - //start calc - double* k1_dot_k2 = new double[kmesh]; - - for (int ik = 0; ik < kmesh; ik++) - { - k1_dot_k2[ik] = n1.getPsi_k(ik) * n2.getPsi_k(ik); - } - - //previous version - double* integrated_func = new double[kmesh]; - - const vector>& jlm1 = pSB->get_jlx()[l - 1]; - const vector>& jl = pSB->get_jlx()[l]; - const vector>& jlp1 = pSB->get_jlx()[l + 1]; - for (int ir = 0; ir < rmesh; ir++) - { - ZEROS(integrated_func, kmesh); - double temp = 0.0; - - for (int ik = 0; ik < kmesh; ik++) - { - integrated_func[ik] = jl[ir][ik] * k1_dot_k2[ik]; - } - // Call simpson integration - Mathzone::Simpson_Integral(kmesh, integrated_func, kab, temp); - rs[ir] = temp * FOUR_PI; - - //drs - double temp1, temp2; - - if (l > 0) - { - for (int ik = 0; ik < kmesh; ik++) - { - integrated_func[ik] = jlm1[ir][ik] * k1_dot_k2[ik] * kpoint[ik]; - } - - Mathzone::Simpson_Integral(kmesh, integrated_func, kab, temp1); - } - - - for (int ik = 0; ik < kmesh; ik++) - { - integrated_func[ik] = jlp1[ir][ik] * k1_dot_k2[ik] * kpoint[ik]; - } - - Mathzone::Simpson_Integral(kmesh, integrated_func, kab, temp2); - - if (l == 0) - { - drs[ir] = -FOUR_PI * temp2; - } - else - { - drs[ir] = FOUR_PI * (temp1 * l - (l + 1) * temp2) / (2.0 * l + 1); - } - } - - //liaochen modify on 2010/4/22 - //special case for R=0 - //we store Slm(R) / R**l at the fisrt point, rather than Slm(R) - if (l > 0) - { - ZEROS(integrated_func, kmesh); - double temp = 0.0; - - for (int ik = 0; ik < kmesh; ik++) - { - integrated_func[ik] = k1_dot_k2[ik] * pow(kpoint[ik], l); - } - - // Call simpson integration - Mathzone::Simpson_Integral(kmesh, integrated_func, kab, temp); - rs[0] = FOUR_PI / Mathzone_Add1::dualfac(2 * l + 1) * temp; - } - - delete[] integrated_func; - - - delete[] k1_dot_k2; - timer::tick("ORB_table_alpha", "S_PhiAlpha_R"); - return; -} - - -void ORB_table_alpha::init_Table_Alpha(Sph_Bessel_Recursive::D2* pSB) -{ - TITLE("ORB_table_alpha", "init_Table_Alpha"); - timer::tick("ORB_table_alpha", "init_Table_Alpha", 'D'); - - // (1) allocate 1st dimension ( overlap, derivative) - this->Table_DSR = new double**** [2]; - // (2) allocate 2nd dimension ( overlap, derivative) - this->Table_DSR[0] = new double*** [this->ntype]; - this->Table_DSR[1] = new double*** [this->ntype]; - - // <1Phi|2Alpha> - for (int T1 = 0; T1 < ntype; T1++) // type 1 is orbital - { - const int Lmax1 = ORB.Phi[T1].getLmax(); - const int Lmax2 = ORB.Alpha[0].getLmax(); - const int lmax_now = std::max(Lmax1, Lmax2); - int L2plus1 = 2 * lmax_now + 1; - //------------------------------------------------------------- - // how many - // here we count all possible psi with (L,N) index for type T1. - //------------------------------------------------------------- - const int pairs_chi = ORB.Phi[T1].getTotal_nchi() * ORB.Alpha[0].getTotal_nchi(); - - if (pairs_chi == 0)continue; - - // init 2nd dimension - this->Table_DSR[0][T1] = new double** [pairs_chi]; - this->Table_DSR[1][T1] = new double** [pairs_chi]; - - const double Rcut1 = ORB.Phi[T1].getRcut(); - for (int L1 = 0; L1 < Lmax1 + 1; L1++) - { - for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) - { - for (int L2 = 0; L2 < Lmax2 + 1; L2++) - { - for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); N2++) - { - // get the second index. - const int Opair = this->DS_Opair(T1, L1, L2, N1, N2); - - // init 3rd dimension - this->Table_DSR[0][T1][Opair] = new double* [L2plus1]; - this->Table_DSR[1][T1][Opair] = new double* [L2plus1]; - - const double Rcut1 = ORB.Phi[T1].getRcut(); - const double Rcut2 = ORB.Alpha[0].getRcut(); - assert(Rcut1 > 0.0 && Rcut1 < 100); - assert(Rcut2 > 0.0 && Rcut2 < 100); - - const int rmesh = this->get_rmesh(Rcut1, Rcut2); - assert(rmesh < this->Rmesh); - - //L=|L1-L2|,|L1-L2|+2,...,L1+L2 - const int SL = abs(L1 - L2); - const int AL = L1 + L2; - - for (int L = 0; L < L2plus1; L++) - { - //Allocation - this->Table_DSR[0][T1][Opair][L] = new double[rmesh]; - this->Table_DSR[1][T1][Opair][L] = new double[rmesh]; - - Memory::record("ORB_table_alpha", "Table_DSR", - 2 * this->ntype * pairs_chi * rmesh, "double"); - - //for those L whose Gaunt Coefficients = 0, we - //assign every element in Table_DSR as zero - if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) - { - ZEROS(Table_DSR[0][T1][Opair][L], rmesh); - ZEROS(Table_DSR[1][T1][Opair][L], rmesh); - - continue; - } - - this->cal_S_PhiAlpha_R( - pSB, // mohan add 2021-03-06 - L, - ORB.Phi[T1].PhiLN(L1, N1), - ORB.Alpha[0].PhiLN(L2, N2), // mohan update 2011-03-07 - rmesh, - this->Table_DSR[0][T1][Opair][L], - this->Table_DSR[1][T1][Opair][L]); - }// end L2plus1 - }// end N2 - }// end L2 - }// end N1 - }// end L1 - }// end T1 - destroy_nr = true; - - - // OUT(ofs_running,"allocate non-local potential matrix","Done"); - timer::tick("ORB_table_alpha", "init_Table_Alpha", 'D'); - return; -} - - -void ORB_table_alpha::Destroy_Table_Alpha(void) -{ - if (!destroy_nr) return; - - const int ntype = ORB.get_ntype(); - for (int ir = 0; ir < 2; ir++) - { - for (int T1 = 0; T1 < ntype; T1++) - { - const int Lmax1 = ORB.Phi[T1].getLmax(); - const int Lmax2 = ORB.Alpha[0].getLmax(); - const int lmax_now = std::max(Lmax1, Lmax2); - const int pairs = ORB.Phi[T1].getTotal_nchi() * ORB.Alpha[0].getTotal_nchi(); - - // mohan fix bug 2011-03-30 - if (pairs == 0) continue; - for (int dim2 = 0; dim2 < pairs; dim2++) - { - for (int L = 0; L < 2*lmax_now + 1; L++) - { - delete[] Table_DSR[ir][T1][dim2][L]; - } - delete[] Table_DSR[ir][T1][dim2]; - } - delete[] Table_DSR[ir][T1]; - } - delete[] Table_DSR[ir]; - } - delete[] Table_DSR; - return; -} - -void ORB_table_alpha::init_DS_2Lplus1(void) -{ - TITLE("Make_Overlap_Table", "init_DS_2Lplus1"); - assert(this->ntype > 0); - delete[] DS_2Lplus1; - DS_2Lplus1=new int[ntype]; // 2Lmax+1 for each T1 - - int index = 0; - for (int T1 = 0; T1 < ntype; T1++) - { - this->DS_2Lplus1[T1] = max(ORB.Phi[T1].getLmax(), ORB.Alpha[0].getLmax()) * 2 + 1; - } - return; -} - -void ORB_table_alpha::init_DS_Opair(void) -{ - const int lmax = ORB.get_lmax(); - const int nchimax = ORB.get_nchimax(); - const int lmax_d = ORB.get_lmax_d(); - const int nchimax_d = ORB.get_nchimax_d(); - assert(lmax + 1 > 0); - assert(lmax_d + 1 > 0); - assert(nchimax > 0); - assert(nchimax_d > 0); - - this->DS_Opair.create(this->ntype, lmax+1, lmax_d+1, nchimax, nchimax_d); - - // <1psi|2beta> - // 1. orbital - for (int T1 = 0; T1 < ntype; T1++) //alpha is not related to atom type ! - { - int index = 0; - for (int L1 = 0; L1 < ORB.Phi[T1].getLmax() + 1; L1++) - { - for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) - { - for (int L2 = 0; L2 < ORB.Alpha[0].getLmax() + 1; L2++) - { - for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); N2++) - { - this->DS_Opair(T1, L1, L2, N1, N2) = index; - ++index; - } - } - } - } - } - return; -} - -//caoyu add 2021-03-20 -void ORB_table_alpha::print_Table_DSR(void) -{ - TITLE("ORB_table_alpha", "print_Table_DSR"); - NEW_PART("Overlap table S between lcao orbital and descriptor basis : S_{I_mu_alpha}"); - - ofstream ofs; - stringstream ss; - // the parameter 'winput::spillage_outdir' is read from INPUTw. - ss << winput::spillage_outdir << "/" << "S_I_mu_alpha.dat"; - if (MY_RANK == 0) - { - ofs.open(ss.str().c_str()); - } - - for (int T1 = 0; T1 < this->ntype; T1++) //T1 - { - const int Lmax1 = ORB.Phi[T1].getLmax(); - const int Lmax2 = ORB.Alpha[0].getLmax(); - for (int L1 = 0; L1 < Lmax1 + 1; L1++) - { - for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) - { - for (int L2 = 0; L2 < Lmax2 + 1; L2++) - { - for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); N2++) - { - const int Opair = this->DS_Opair(T1, L1, L2, N1, N2); //Opair - ofs < + +double ORB_table_alpha::dr = -1.0; + +ORB_table_alpha::ORB_table_alpha() +{ + destroy_nr = false; + + ntype = 0; + lmax = 0; + kmesh = 0; + Rmax = 0.0; + dr = 0.0; + dk = 0.0; + + nlm = 0; + Rmesh = 0; + + kpoint = new double[1]; + r = new double[1]; + rab = new double[1]; + kab = new double[1]; + DS_2Lplus1 = new int[1]; +} + +ORB_table_alpha::~ORB_table_alpha() +{ + delete[] kpoint; + delete[] r; + delete[] rab; + delete[] kab; + delete[] DS_2Lplus1; +} + +void ORB_table_alpha::allocate( + const int &ntype_in, + const int &lmax_in, + const int &kmesh_in, + const double &Rmax_in, + const double &dr_in, + const double &dk_in) +{ + TITLE("ORB_table_alpha", "allocate"); + + this->ntype = ntype_in; // type of elements. + this->lmax = lmax_in; + this->kmesh = kmesh_in; + this->Rmax = Rmax_in; + this->dr = dr_in; + this->dk = dk_in; + + assert(ntype > 0); + assert(lmax >= 0); + assert(kmesh > 0.0); + assert(Rmax >= 0.0); + assert(dr > 0.0); + assert(dk > 0.0); + + // calculated from input parameters + this->nlm = (2 * lmax + 1) * (2 * lmax + 1); + this->Rmesh = static_cast(Rmax / dr) + 4; + if (Rmesh % 2 == 0) + { + ++Rmesh; + } + + // OUT(ofs_running,"lmax",lmax); + // OUT(ofs_running,"Rmax (Bohr)",Rmax); + // OUT(ofs_running,"dr (Bohr)",dr); + // OUT(ofs_running,"dk",dk); + // OUT(ofs_running,"nlm",nlm); + // OUT(ofs_running,"kmesh",kmesh); + + delete[] kpoint; + delete[] r; + kpoint = new double[kmesh]; + r = new double[Rmesh]; + + delete[] rab; + delete[] kab; + kab = new double[kmesh]; + rab = new double[Rmesh]; + + for (int ik = 0; ik < kmesh; ik++) + { + kpoint[ik] = ik * dk_in; + kab[ik] = dk_in; + } + + for (int ir = 0; ir < Rmesh; ir++) + { + r[ir] = ir * dr; + rab[ir] = dr; + } + + // OUT(ofs_running,"allocate kpoint, r, rab, kab","Done"); + return; +} + +int ORB_table_alpha::get_rmesh(const double &R1, const double &R2) +{ + int rmesh = static_cast((R1 + R2) / ORB_table_alpha::dr) + 5; + //mohan update 2009-09-08 +1 ==> +5 + //considering interpolation or so on... + if (rmesh % 2 == 0) + rmesh++; + + if (rmesh <= 0) + { + ofs_warning << "\n R1 = " << R1 << " R2 = " << R2; + ofs_warning << "\n rmesh = " << rmesh; + WARNING_QUIT("ORB_table_alpha::get_rmesh", "rmesh <= 0"); + } + return rmesh; +} + +void ORB_table_alpha::cal_S_PhiAlpha_R( + Sph_Bessel_Recursive::D2 *pSB, // mohan add 2021-03-06 + const int &l, + const Numerical_Orbital_Lm &n1, + const Numerical_Orbital_Lm &n2, + const int &rmesh, + double *rs, + double *drs) +{ + timer::tick("ORB_table_alpha", "S_PhiAlpha_R"); + + assert(kmesh > 0); + + //start calc + double *k1_dot_k2 = new double[kmesh]; + + for (int ik = 0; ik < kmesh; ik++) + { + k1_dot_k2[ik] = n1.getPsi_k(ik) * n2.getPsi_k(ik); + } + + //previous version + double *integrated_func = new double[kmesh]; + + const vector> &jlm1 = pSB->get_jlx()[l - 1]; + const vector> &jl = pSB->get_jlx()[l]; + const vector> &jlp1 = pSB->get_jlx()[l + 1]; + + for (int ir = 0; ir < rmesh; ir++) + { + ZEROS(integrated_func, kmesh); + double temp = 0.0; + + for (int ik = 0; ik < kmesh; ik++) + { + integrated_func[ik] = jl[ir][ik] * k1_dot_k2[ik]; + } + // Call simpson integration + Integral::Simpson_Integral(kmesh, integrated_func, kab, temp); + rs[ir] = temp * FOUR_PI; + + //drs + double temp1, temp2; + + if (l > 0) + { + for (int ik = 0; ik < kmesh; ik++) + { + integrated_func[ik] = jlm1[ir][ik] * k1_dot_k2[ik] * kpoint[ik]; + } + + Integral::Simpson_Integral(kmesh, integrated_func, kab, temp1); + } + + for (int ik = 0; ik < kmesh; ik++) + { + integrated_func[ik] = jlp1[ir][ik] * k1_dot_k2[ik] * kpoint[ik]; + } + + Integral::Simpson_Integral(kmesh, integrated_func, kab, temp2); + + if (l == 0) + { + drs[ir] = -FOUR_PI * temp2; + } + else + { + drs[ir] = FOUR_PI * (temp1 * l - (l + 1) * temp2) / (2.0 * l + 1); + } + } + + //liaochen modify on 2010/4/22 + //special case for R=0 + //we store Slm(R) / R**l at the fisrt point, rather than Slm(R) + if (l > 0) + { + ZEROS(integrated_func, kmesh); + double temp = 0.0; + + for (int ik = 0; ik < kmesh; ik++) + { + integrated_func[ik] = k1_dot_k2[ik] * pow(kpoint[ik], l); + } + + // Call simpson integration + Integral::Simpson_Integral(kmesh, integrated_func, kab, temp); + rs[0] = FOUR_PI / Mathzone_Add1::dualfac(2 * l + 1) * temp; + } + + delete[] integrated_func; + delete[] k1_dot_k2; + + timer::tick("ORB_table_alpha", "S_PhiAlpha_R"); + return; +} + +void ORB_table_alpha::init_Table_Alpha( + Sph_Bessel_Recursive::D2 *pSB) +{ + TITLE("ORB_table_alpha", "init_Table_Alpha"); + timer::tick("ORB_table_alpha", "init_Table_Alpha", 'D'); + + assert(ntype > 0); + + // (1) allocate 1st dimension ( overlap, derivative) + this->Table_DSR = new double ****[2]; + // (2) allocate 2nd dimension ( overlap, derivative) + this->Table_DSR[0] = new double ***[this->ntype]; + this->Table_DSR[1] = new double ***[this->ntype]; + + // <1Phi|2Alpha> + for (int T1 = 0; T1 < ntype; T1++) // type 1 is orbital + { + const int Lmax1 = ORB.Phi[T1].getLmax(); + const int Lmax2 = ORB.Alpha[0].getLmax(); + const int lmax_now = std::max(Lmax1, Lmax2); + int L2plus1 = 2 * lmax_now + 1; + //------------------------------------------------------------- + // how many + // here we count all possible psi with (L,N) index for type T1. + //------------------------------------------------------------- + const int pairs_chi = ORB.Phi[T1].getTotal_nchi() * ORB.Alpha[0].getTotal_nchi(); + + if (pairs_chi == 0) + { + continue; + } + + // init 2nd dimension + this->Table_DSR[0][T1] = new double **[pairs_chi]; + this->Table_DSR[1][T1] = new double **[pairs_chi]; + + const double Rcut1 = ORB.Phi[T1].getRcut(); + for (int L1 = 0; L1 < Lmax1 + 1; L1++) + { + for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) + { + for (int L2 = 0; L2 < Lmax2 + 1; L2++) + { + for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); N2++) + { + // get the second index. + const int Opair = this->DS_Opair(T1, L1, L2, N1, N2); + + // init 3rd dimension + this->Table_DSR[0][T1][Opair] = new double *[L2plus1]; + this->Table_DSR[1][T1][Opair] = new double *[L2plus1]; + + const double Rcut1 = ORB.Phi[T1].getRcut(); + const double Rcut2 = ORB.Alpha[0].getRcut(); + assert(Rcut1 > 0.0 && Rcut1 < 100); + assert(Rcut2 > 0.0 && Rcut2 < 100); + + const int rmesh = this->get_rmesh(Rcut1, Rcut2); + assert(rmesh < this->Rmesh); + + //L=|L1-L2|,|L1-L2|+2,...,L1+L2 + const int SL = abs(L1 - L2); + const int AL = L1 + L2; + + for (int L = 0; L < L2plus1; L++) + { + //Allocation + this->Table_DSR[0][T1][Opair][L] = new double[rmesh]; + this->Table_DSR[1][T1][Opair][L] = new double[rmesh]; + + Memory::record("ORB_table_alpha", "Table_DSR", + 2 * this->ntype * pairs_chi * rmesh, "double"); + + //for those L whose Gaunt Coefficients = 0, we + //assign every element in Table_DSR as zero + if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) + { + ZEROS(Table_DSR[0][T1][Opair][L], rmesh); + ZEROS(Table_DSR[1][T1][Opair][L], rmesh); + + continue; + } + + this->cal_S_PhiAlpha_R( + pSB, // mohan add 2021-03-06 + L, + ORB.Phi[T1].PhiLN(L1, N1), + ORB.Alpha[0].PhiLN(L2, N2), // mohan update 2011-03-07 + rmesh, + this->Table_DSR[0][T1][Opair][L], + this->Table_DSR[1][T1][Opair][L]); + } // end L2plus1 + } // end N2 + } // end L2 + } // end N1 + } // end L1 + } // end T1 + destroy_nr = true; + + // OUT(ofs_running,"allocate non-local potential matrix","Done"); + timer::tick("ORB_table_alpha", "init_Table_Alpha", 'D'); + return; +} + +void ORB_table_alpha::Destroy_Table_Alpha(void) +{ + if (!destroy_nr) + return; + + const int ntype = ORB.get_ntype(); + for (int ir = 0; ir < 2; ir++) + { + for (int T1 = 0; T1 < ntype; T1++) + { + const int Lmax1 = ORB.Phi[T1].getLmax(); + const int Lmax2 = ORB.Alpha[0].getLmax(); + const int lmax_now = std::max(Lmax1, Lmax2); + const int pairs = ORB.Phi[T1].getTotal_nchi() * ORB.Alpha[0].getTotal_nchi(); + + // mohan fix bug 2011-03-30 + if (pairs == 0) + continue; + for (int dim2 = 0; dim2 < pairs; dim2++) + { + for (int L = 0; L < 2 * lmax_now + 1; L++) + { + delete[] Table_DSR[ir][T1][dim2][L]; + } + delete[] Table_DSR[ir][T1][dim2]; + } + delete[] Table_DSR[ir][T1]; + } + delete[] Table_DSR[ir]; + } + delete[] Table_DSR; + return; +} + +void ORB_table_alpha::init_DS_2Lplus1(void) +{ + TITLE("Make_Overlap_Table", "init_DS_2Lplus1"); + assert(this->ntype > 0); + delete[] DS_2Lplus1; + DS_2Lplus1 = new int[ntype]; // 2Lmax+1 for each T1 + + int index = 0; + for (int T1 = 0; T1 < ntype; T1++) + { + this->DS_2Lplus1[T1] = max(ORB.Phi[T1].getLmax(), ORB.Alpha[0].getLmax()) * 2 + 1; + } + return; +} + +void ORB_table_alpha::init_DS_Opair(void) +{ + const int lmax = ORB.get_lmax(); + const int nchimax = ORB.get_nchimax(); + const int lmax_d = ORB.get_lmax_d(); + const int nchimax_d = ORB.get_nchimax_d(); + assert(lmax + 1 > 0); + assert(lmax_d + 1 > 0); + assert(nchimax > 0); + assert(nchimax_d > 0); + + this->DS_Opair.create(this->ntype, lmax + 1, lmax_d + 1, nchimax, nchimax_d); + + // <1psi|2beta> + // 1. orbital + for (int T1 = 0; T1 < ntype; T1++) //alpha is not related to atom type ! + { + int index = 0; + for (int L1 = 0; L1 < ORB.Phi[T1].getLmax() + 1; L1++) + { + for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) + { + for (int L2 = 0; L2 < ORB.Alpha[0].getLmax() + 1; L2++) + { + for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); N2++) + { + this->DS_Opair(T1, L1, L2, N1, N2) = index; + ++index; + } + } + } + } + } + return; +} + +/* +//caoyu add 2021-03-20 +void ORB_table_alpha::print_Table_DSR(void) +{ + TITLE("ORB_table_alpha", "print_Table_DSR"); + NEW_PART("Overlap table S between lcao orbital and descriptor basis : S_{I_mu_alpha}"); + + ofstream ofs; + stringstream ss; + // the parameter 'winput::spillage_outdir' is read from INPUTw. + ss << "./S_I_mu_alpha.dat"; + if (MY_RANK == 0) + { + ofs.open(ss.str().c_str()); + } + + for (int T1 = 0; T1 < this->ntype; T1++) //T1 + { + const int Lmax1 = ORB.Phi[T1].getLmax(); + const int Lmax2 = ORB.Alpha[0].getLmax(); + for (int L1 = 0; L1 < Lmax1 + 1; L1++) + { + for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) + { + for (int L2 = 0; L2 < Lmax2 + 1; L2++) + { + for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); N2++) + { + const int Opair = this->DS_Opair(T1, L1, L2, N1, N2); //Opair + //ofs < #include "ORB_table_beta.h" #include "ORB_read.h" -#include -#include "../src_ri/exx_abfs.h" +#include "../src_global/math_integral.h" double ORB_table_beta::dr = -1.0; @@ -121,11 +121,11 @@ int ORB_table_beta::get_rmesh(const double &R1, const double &R2) void ORB_table_beta::cal_VNL_PhiBeta_R( Sph_Bessel_Recursive::D2 *pSB, // mohan add 2021-03-06 - const int &l, - const Numerical_Orbital_Lm &n1, - const Numerical_Nonlocal_Lm &n2, - const int &rmesh, - double *rs, + const int &l, + const Numerical_Orbital_Lm &n1, + const Numerical_Nonlocal_Lm &n2, + const int &rmesh, + double *rs, double *drs) { timer::tick ("ORB_table_beta", "VNL_PhiBeta_R"); @@ -156,7 +156,7 @@ void ORB_table_beta::cal_VNL_PhiBeta_R( integrated_func[ik] = jl[ir][ik] * k1_dot_k2[ik]; } // Call simpson integration - Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp); + Integral::Simpson_Integral(kmesh,integrated_func,kab,temp); rs[ir] = temp * FOUR_PI; //drs @@ -169,7 +169,7 @@ void ORB_table_beta::cal_VNL_PhiBeta_R( integrated_func[ik] = jlm1[ir][ik] * k1_dot_k2[ik] * kpoint[ik]; } - Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp1); + Integral::Simpson_Integral(kmesh,integrated_func,kab,temp1); } @@ -178,7 +178,7 @@ void ORB_table_beta::cal_VNL_PhiBeta_R( integrated_func[ik] = jlp1[ir][ik] * k1_dot_k2[ik] * kpoint[ik]; } - Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp2); + Integral::Simpson_Integral(kmesh,integrated_func,kab,temp2); if (l == 0) { @@ -204,14 +204,13 @@ void ORB_table_beta::cal_VNL_PhiBeta_R( } // Call simpson integration - Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp); + Integral::Simpson_Integral(kmesh,integrated_func,kab,temp); rs[0] = FOUR_PI / Mathzone_Add1::dualfac (2*l+1) * temp; } delete [] integrated_func; - - delete[] k1_dot_k2; + timer::tick ("ORB_table_beta", "VNL_PhiBeta_R"); return; } @@ -227,7 +226,6 @@ void ORB_table_beta::init_Table_Beta(Sph_Bessel_Recursive::D2 *pSB) // (2) allocate 2nd dimension ( overlap, derivative) this->Table_NR[0] = new double*** [this->NL_nTpairs]; this->Table_NR[1] = new double*** [this->NL_nTpairs]; - // <1Phi|2Beta> for (int T1 = 0; T1 < ntype ; T1++) // type 1 is orbital @@ -236,8 +234,7 @@ void ORB_table_beta::init_Table_Beta(Sph_Bessel_Recursive::D2 *pSB) { // Tpair: type pair. const int Tpair=this->NL_Tpair(T1,T2); - const int Lmax1 = ORB.Phi[T1].getLmax(); - + const int Lmax1 = ORB.Phi[T1].getLmax(); const int NBeta = ORB.nproj[T2]; //------------------------------------------------------------- @@ -262,7 +259,6 @@ void ORB_table_beta::init_Table_Beta(Sph_Bessel_Recursive::D2 *pSB) { for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) { - // number of projectors. for (int nb = 0; nb < NBeta; nb ++) { @@ -304,6 +300,7 @@ void ORB_table_beta::init_Table_Beta(Sph_Bessel_Recursive::D2 *pSB) } assert(nb < ORB.nproj[T2]); + this->cal_VNL_PhiBeta_R( pSB, // mohan add 2021-03-06 L, @@ -327,11 +324,11 @@ void ORB_table_beta::init_Table_Beta(Sph_Bessel_Recursive::D2 *pSB) } -void ORB_table_beta::Destroy_Table_Beta(void) +void ORB_table_beta::Destroy_Table_Beta(LCAO_Orbitals &orb) { if(!destroy_nr) return; - const int ntype = ORB.get_ntype(); + const int ntype = orb.get_ntype(); for(int ir = 0; ir < 2; ir ++) { for(int T1=0; T1NL_Tpair(T1,T2); const int L2plus1 = this->NL_L2plus1(T1,T2); - const int pairs = ORB.Phi[T1].getTotal_nchi() * ORB.nproj[T2]; + const int pairs = orb.Phi[T1].getTotal_nchi() * orb.nproj[T2]; // mohan fix bug 2011-03-30 if(pairs ==0) continue; @@ -402,11 +399,11 @@ void ORB_table_beta::init_NL_Tpair(void) -void ORB_table_beta::init_NL_Opair(void) +void ORB_table_beta::init_NL_Opair(LCAO_Orbitals &orb) { - const int lmax = ORB.get_lmax(); - const int nchimax = ORB.get_nchimax(); - const int nprojmax = ORB.nprojmax; + const int lmax = orb.get_lmax(); + const int nchimax = orb.get_nchimax(); + const int nprojmax = orb.nprojmax; // may have bug if we use all H! if( nprojmax == 0) @@ -427,13 +424,13 @@ void ORB_table_beta::init_NL_Opair(void) { const int nlpair = this->NL_Tpair(T1, T0); int index = 0; - for(int L1=0; L1 -#include "../src_ri/exx_abfs.h" +#include "ORB_table_phi.h" +#include "../src_global/math_integral.h" double ORB_table_phi::dr = -1.0; @@ -194,7 +193,8 @@ void ORB_table_phi::cal_ST_Phi12_R } // Call simpson integration double temp = 0.0; - Mathzone::Simpson_Integral(kmesh,integrated_func,dk,temp); + + Integral::Simpson_Integral(kmesh,integrated_func,dk,temp); rs[ir] = temp * FOUR_PI ; // Peize Lin accelerate 2017-10-02 @@ -215,9 +215,8 @@ void ORB_table_phi::cal_ST_Phi12_R integrated_func[ik] = (jlp1_r[ik]-fac*jlm1_r[ik]) * k1_dot_k2_dot_kpoint[ik]; } } - // PLEASE try to make Simpson_Integral as input parameters - // mohan note 2021-03-23 - Mathzone::Simpson_Integral(kmesh,integrated_func,dk,temp); + + Integral::Simpson_Integral(kmesh,integrated_func,dk,temp); drs[ir] = -FOUR_PI*(l+1)/(2.0*l+1) * temp; } @@ -235,9 +234,7 @@ void ORB_table_phi::cal_ST_Phi12_R integrated_func[ik] = k1_dot_k2[ik] * pow (kpoint[ik], l); } - // PLEASE try to make Simpson_Integral as input parameters - // mohan note 2021-03-23 - Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp); + Integral::Simpson_Integral(kmesh,integrated_func,kab,temp); rs[0] = FOUR_PI / Mathzone_Add1::dualfac (2*l+1) * temp; } @@ -326,10 +323,8 @@ void ORB_table_phi::cal_ST_Phi12_R integrated_func[ik] = jl_r[ik] * k1_dot_k2[ik]; } double temp = 0.0; -// Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp); - // PLEASE try to make Simpson_Integral as input parameters - // mohan note 2021-03-23 - Mathzone::Simpson_Integral(kmesh,VECTOR_TO_PTR(integrated_func),dk,temp); + + Integral::Simpson_Integral(kmesh,VECTOR_TO_PTR(integrated_func),dk,temp); rs[ir] = temp * FOUR_PI ; const vector &jlm1_r = jlm1[ir]; @@ -349,10 +344,8 @@ void ORB_table_phi::cal_ST_Phi12_R integrated_func[ik] = (jlp1_r[ik]-fac*jlm1_r[ik]) * k1_dot_k2_dot_kpoint[ik]; } } -// Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp); - // PLEASE try to make Simpson_Integral as input parameters - // mohan note 2021-03-23 - Mathzone::Simpson_Integral(kmesh,VECTOR_TO_PTR(integrated_func),dk,temp); + + Integral::Simpson_Integral(kmesh,VECTOR_TO_PTR(integrated_func),dk,temp); drs[ir] = -FOUR_PI*(l+1)/(2.0*l+1) * temp; } @@ -366,10 +359,9 @@ void ORB_table_phi::cal_ST_Phi12_R integrated_func[ik] = k1_dot_k2[ik] * pow (kpoint[ik], l); } double temp = 0.0; - // Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp); - // PLEASE try to make Simpson_Integral as input parameters - // mohan note 2021-03-23 - Mathzone::Simpson_Integral(kmesh,VECTOR_TO_PTR(integrated_func),dk,temp); + + Integral::Simpson_Integral(kmesh,VECTOR_TO_PTR(integrated_func),dk,temp); + // PLEASE try to make dualfac function as input parameters // mohan note 2021-03-23 rs[0] = FOUR_PI / Mathzone_Add1::dualfac (2*l+1) * temp; @@ -383,11 +375,13 @@ void ORB_table_phi::cal_ST_Phi12_R -void ORB_table_phi::init_Table( const int &job0 ) +void ORB_table_phi::init_Table( + const int &job0, + LCAO_Orbitals &orb) { TITLE("ORB_table_phi", "init_Table"); timer::tick("ORB_table_phi", "init_Table",'D'); - const int ntype = ORB.get_ntype(); + const int ntype = orb.get_ntype(); assert( ORB_table_phi::dr > 0.0); assert( OV_nTpairs>0); @@ -430,8 +424,8 @@ void ORB_table_phi::init_Table( const int &job0 ) { // get the bigger lmax between two types const int Tpair=this->OV_Tpair(T1,T2); - const int Lmax1 = ORB.Phi[T1].getLmax(); - const int Lmax2 = ORB.Phi[T2].getLmax(); + const int Lmax1 = orb.Phi[T1].getLmax(); + const int Lmax2 = orb.Phi[T2].getLmax(); //L2plus1 could be reduced by considering Gaunt Coefficient //remain to be modified @@ -448,8 +442,8 @@ void ORB_table_phi::init_Table( const int &job0 ) const int L2plus1 = 2*lmax_now + 1; - const int nchi1 = ORB.Phi[T1].getTotal_nchi(); - const int nchi2 = ORB.Phi[T2].getTotal_nchi(); + const int nchi1 = orb.Phi[T1].getTotal_nchi(); + const int nchi2 = orb.Phi[T2].getTotal_nchi(); const int pairs_chi = nchi1 * nchi2; // init 2nd dimension @@ -474,8 +468,8 @@ void ORB_table_phi::init_Table( const int &job0 ) break; } - const double Rcut1 = ORB.Phi[T1].getRcut(); - const double Rcut2 = ORB.Phi[T2].getRcut(); + const double Rcut1 = orb.Phi[T1].getRcut(); + const double Rcut2 = orb.Phi[T2].getRcut(); assert(Rcut1>0.0 && Rcut1<100); assert(Rcut2>0.0 && Rcut2<100); @@ -484,11 +478,11 @@ void ORB_table_phi::init_Table( const int &job0 ) for (int L1 = 0; L1 < Lmax1 + 1; L1++) { - for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) + for (int N1 = 0; N1 < orb.Phi[T1].getNchi(L1); N1++) { for (int L2 = 0; L2 < Lmax2 + 1; L2 ++) { - for (int N2 = 0; N2 < ORB.Phi[T2].getNchi(L2); N2++) + for (int N2 = 0; N2 < orb.Phi[T2].getNchi(L2); N2++) { // get the second index. const int Opair = this->OV_Opair(Tpair,L1,L2,N1,N2); @@ -582,8 +576,8 @@ void ORB_table_phi::init_Table( const int &job0 ) case 1: { this->cal_ST_Phi12_R(1,L, - ORB.Phi[T1].PhiLN(L1,N1), - ORB.Phi[T2].PhiLN(L2,N2), + orb.Phi[T1].PhiLN(L1,N1), + orb.Phi[T2].PhiLN(L2,N2), rmesh, Table_SR[0][Tpair][Opair][L], Table_SR[1][Tpair][Opair][L]); @@ -593,8 +587,8 @@ void ORB_table_phi::init_Table( const int &job0 ) { this->cal_ST_Phi12_R(2,L, - ORB.Phi[T1].PhiLN(L1,N1), - ORB.Phi[T2].PhiLN(L2,N2), + orb.Phi[T1].PhiLN(L1,N1), + orb.Phi[T2].PhiLN(L2,N2), rmesh, Table_TR[0][Tpair][Opair][L], Table_TR[1][Tpair][Opair][L]); @@ -603,15 +597,15 @@ void ORB_table_phi::init_Table( const int &job0 ) case 3: { this->cal_ST_Phi12_R(1,L, - ORB.Phi[T1].PhiLN(L1,N1), - ORB.Phi[T2].PhiLN(L2,N2), + orb.Phi[T1].PhiLN(L1,N1), + orb.Phi[T2].PhiLN(L2,N2), rmesh, Table_SR[0][Tpair][Opair][L], Table_SR[1][Tpair][Opair][L]); this->cal_ST_Phi12_R(2,L, - ORB.Phi[T1].PhiLN(L1,N1), - ORB.Phi[T2].PhiLN(L2,N2), + orb.Phi[T1].PhiLN(L1,N1), + orb.Phi[T2].PhiLN(L2,N2), rmesh, Table_TR[0][Tpair][Opair][L], Table_TR[1][Tpair][Opair][L]); @@ -647,11 +641,11 @@ void ORB_table_phi::init_Table( const int &job0 ) } -void ORB_table_phi::Destroy_Table(void) +void ORB_table_phi::Destroy_Table(LCAO_Orbitals &orb) { if(!destroy_sr && !destroy_tr) return; - const int ntype = ORB.get_ntype(); + const int ntype = orb.get_ntype(); int dim1 = 0; for (int ir = 0; ir < 2; ir++) { @@ -661,10 +655,10 @@ void ORB_table_phi::Destroy_Table(void) // means that T2 >= T1 for (int T2 = T1; T2 < ntype; T2++) { - const int Lmax1 = ORB.Phi[T1].getLmax(); - const int Lmax2 = ORB.Phi[T2].getLmax(); + const int Lmax1 = orb.Phi[T1].getLmax(); + const int Lmax2 = orb.Phi[T2].getLmax(); const int lmax_now = std::max(Lmax1, Lmax2); - const int pairs = ORB.Phi[T1].getTotal_nchi() * ORB.Phi[T2].getTotal_nchi(); + const int pairs = orb.Phi[T1].getTotal_nchi() * orb.Phi[T2].getTotal_nchi(); for (int dim2 = 0; dim2 < pairs; dim2++) { @@ -696,7 +690,7 @@ void ORB_table_phi::Destroy_Table(void) -void ORB_table_phi::init_OV_Tpair(void) +void ORB_table_phi::init_OV_Tpair(LCAO_Orbitals &orb) { TITLE("ORB_table_phi","init_OV_Tpair"); assert(ntype>0); @@ -720,7 +714,7 @@ void ORB_table_phi::init_OV_Tpair(void) ++index; // (2) pairs about lmax - this->OV_L2plus1(T1,T2) = max(ORB.Phi[T1].getLmax(), ORB.Phi[T2].getLmax() )*2+1; + this->OV_L2plus1(T1,T2) = max(orb.Phi[T1].getLmax(), orb.Phi[T2].getLmax() )*2+1; this->OV_L2plus1(T2,T1) = this->OV_L2plus1(T1,T2); } } @@ -729,10 +723,10 @@ void ORB_table_phi::init_OV_Tpair(void) -void ORB_table_phi::init_OV_Opair(void) +void ORB_table_phi::init_OV_Opair(LCAO_Orbitals &orb) { - const int lmax = ORB.get_lmax(); - const int nchimax = ORB.get_nchimax(); + const int lmax = orb.get_lmax(); + const int nchimax = orb.get_nchimax(); assert(lmax+1 > 0); assert(nchimax > 0); assert(OV_nTpairs > 0); @@ -747,27 +741,32 @@ void ORB_table_phi::init_OV_Opair(void) { const int dim1 = this->OV_Tpair(T1,T2); int index=0; - for(int L1=0; L1OV_Opair(dim1, L1, L2, N1, N2) = index; ++index; - } - } - } - } - } - } + }// N2 + }// L2 + }// N1 + }// L1 + }// T2 + }// T1 return; } // Peize Lin update 2016-01-26 -void ORB_table_phi::init_Lmax (const int orb_num, const int mode, int &Lmax_used, int &Lmax) const +void ORB_table_phi::init_Lmax ( + const int orb_num, + const int mode, + int &Lmax_used, + int &Lmax, + const int &Lmax_exx) const { auto cal_Lmax_Phi = [](int &Lmax) { @@ -805,7 +804,7 @@ void ORB_table_phi::init_Lmax (const int orb_num, const int mode, int &Lmax_used Lmax_used = 2*Lmax + 1; break; case 2: // used in or - Lmax = max(Lmax, Exx_Abfs::Lmax); + Lmax = max(Lmax, Lmax_exx); Lmax_used = 2*Lmax + 1; break; case 3: // used in berryphase by jingan @@ -824,8 +823,8 @@ void ORB_table_phi::init_Lmax (const int orb_num, const int mode, int &Lmax_used case 1: // used in or cal_Lmax_Phi(Lmax); Lmax_used = 2*Lmax + 1; - Lmax = max(Lmax, Exx_Abfs::Lmax); - Lmax_used += Exx_Abfs::Lmax; + Lmax = max(Lmax, Lmax_exx); + Lmax_used += Lmax_exx; break; default: throw invalid_argument("ORB_table_phi::init_Lmax orb_num=3, mode error"); @@ -853,11 +852,16 @@ void ORB_table_phi::init_Lmax (const int orb_num, const int mode, int &Lmax_used } // Peize Lin update 2016-01-26 -void ORB_table_phi::init_Table_Spherical_Bessel (const int orb_num, const int mode, int &Lmax_used, int &Lmax) +void ORB_table_phi::init_Table_Spherical_Bessel ( + const int orb_num, + const int mode, + int &Lmax_used, + int &Lmax, + const int &Lmax_exx) { TITLE("ORB_table_phi", "init_Table_Spherical_Bessel"); - this->init_Lmax (orb_num,mode,Lmax_used,Lmax); // Peize Lin add 2016-01-26 + this->init_Lmax (orb_num,mode,Lmax_used,Lmax,Lmax_exx); // Peize Lin add 2016-01-26 for( auto & sb : Sph_Bessel_Recursive_Pool::D2::sb_pool ) { diff --git a/ABACUS.develop/source/src_lcao/ORB_table_phi.h b/ABACUS.develop/source/src_lcao/ORB_table_phi.h index 416a51075a..413189f843 100644 --- a/ABACUS.develop/source/src_lcao/ORB_table_phi.h +++ b/ABACUS.develop/source/src_lcao/ORB_table_phi.h @@ -1,12 +1,9 @@ #ifndef ORB_TABLE_PHI_H #define ORB_TABLE_PHI_H -#include "src_pw/tools.h" -#include "ORB_atomic.h" +#include "ORB_read.h" #include "ORB_atomic_lm.h" -#include "ORB_gaunt_table.h" -#include "center2_orb.h" -#include "src_global/sph_bessel_recursive.h" +#include "../src_global/sph_bessel_recursive.h" #include class ORB_table_phi @@ -24,8 +21,11 @@ class ORB_table_phi const double &dR_in, const double &dk_in); - void init_Table(const int &job); - void Destroy_Table(void); + void init_Table( + const int &job, + LCAO_Orbitals &orb); + + void Destroy_Table(LCAO_Orbitals &orb); // Five dimension: // (1) 0: normal (S(R)) ; 1: derivative( dS/dR ) @@ -40,13 +40,24 @@ class ORB_table_phi bool destroy_tr; //================================================= - //make table of Spherical bessel - //Sph_Bes : jlx[kmesh][Rmesh][L] - //L should be 2*Lmax, which is max L of all type + // make table of Spherical bessel + // Sph_Bes : jlx[kmesh][Rmesh][L] + // L should be 2*Lmax, which is max L of all type //================================================= // Peize Lin update 2016-01-26 - void init_Lmax (const int orb_num, const int mode, int &Lmax_used, int &Lmax) const; - void init_Table_Spherical_Bessel (const int orb_num, const int mode, int &Lmax_used, int &Lmax); + void init_Lmax( + const int orb_num, + const int mode, + int &Lmax_used, + int &Lmax, + const int &Lmax_exx) const; + + void init_Table_Spherical_Bessel( + const int orb_num, + const int mode, + int &Lmax_used, + int &Lmax, + const int &Lmax_exx); // Peize Lin add 2017-04-24, and change all jlx in this class Sph_Bessel_Recursive::D2* pSB = nullptr; @@ -61,8 +72,10 @@ class ORB_table_phi // T stands for atom type. // O stands for orbitals. //------------------------- - void init_OV_Tpair(void); - void init_OV_Opair(void); + + void init_OV_Tpair(LCAO_Orbitals &orb); + void init_OV_Opair(LCAO_Orbitals &orb); + int OV_nTpairs; IntArray OV_Tpair; IntArray OV_Opair; @@ -76,7 +89,6 @@ class ORB_table_phi static double dr; int Rmesh; - private: void cal_ST_Phi12_R( const int &job, @@ -97,18 +109,27 @@ class ORB_table_phi double *rs, double *drs) const; + private: + // variables int ntype; + int lmax; + double Rmax; + double dk; + int nlm; + int kmesh; + double *kpoint; + double *r; + double *rab; - double *kab; - friend class Center2_Orb::Orb11; // Peize Lin add 2016-01-24 + double *kab; }; #endif diff --git a/ABACUS.develop/source/src_lcao/dftu_relax.cpp b/ABACUS.develop/source/src_lcao/dftu_relax.cpp index 9051fd32a1..31424f7d6d 100644 --- a/ABACUS.develop/source/src_lcao/dftu_relax.cpp +++ b/ABACUS.develop/source/src_lcao/dftu_relax.cpp @@ -16,7 +16,7 @@ #include "../src_pw/global.h" #include "global_fp.h" #include "../src_global/global_function.h" -#include "../src_global/scalapack_connector.h" +//#include "../src_global/scalapack_connector.h" #include "../src_global/lapack_connector.h" #include "../src_global/inverse_matrix.h" #include "LOOP_ions.h" @@ -25,6 +25,26 @@ #include "ORB_gen_tables.h" #include "../src_pw/charge.h" +extern "C" +{ + void pzgemm_( + const char *transa, const char *transb, + const int *M, const int *N, const int *K, + const std::complex *alpha, + const std::complex *A, const int *IA, const int *JA, const int *DESCA, + const std::complex *B, const int *IB, const int *JB, const int *DESCB, + const std::complex *beta, + std::complex *C, const int *IC, const int *JC, const int *DESCC); + + void pdgemm_( + const char *transa, const char *transb, + const int *M, const int *N, const int *K, + const double *alpha, + const double *A, const int *IA, const int *JA, const int *DESCA, + const double *B, const int *IB, const int *JB, const int *DESCB, + const double *beta, + double *C, const int *IC, const int *JC, const int *DESCC); +} DFTU_RELAX::DFTU_RELAX(){} @@ -144,7 +164,7 @@ void DFTU_RELAX::force_stress() } else { - if(NSPIN==1 || NSPIN==4) + if(NSPIN==1) { double val = get_onebody_eff_pot(T1, iat1, L1, n1, 0, m1, m2, cal_type, false); VU_k.at(0).at(irc) = complex(val, 0.0); @@ -191,13 +211,15 @@ void DFTU_RELAX::force_stress() } -void DFTU_RELAX::cal_force_k(vector>> &VU) +void DFTU_RELAX::cal_force_k(const vector>>& VU) { TITLE("DFTU_RELAX", "cal_force_k"); - const char transN = 'N', transT = 'T'; + const char transN = 'N', transT = 'T', transC='C'; const int one_int = 1; - const double alpha = 1.0, beta = 0.0; + // const double alpha = 1.0, beta = 0.0; + const complex alpha(1.0,0.0), beta(0.0,0.0); + const complex zero(0.0,0.0); vector>> ftmp(ucell.nat); for(int ia=0; ia>> &VU) vector>> dm_VU_dSm(3); for(int dim=0; dim<3; dim++) { - dm_VU_dSm.at(dim).resize(ParaO.nloc, complex(0.0, 0.0)); + dm_VU_dSm.at(dim).resize(ParaO.nloc, zero); } for(int ik=0; ik>> &VU) for(int dim=0; dim<3; dim++) { - vector> mat_tmp(ParaO.nloc, complex(0.0, 0.0)); - vector> force_tmp(ParaO.nloc, complex(0.0, 0.0)); + vector> mat_tmp(ParaO.nloc); + vector> force_tmp(ParaO.nloc); if(dim==0) //dim=1,2 are same as dim=0 { @@ -251,7 +273,7 @@ void DFTU_RELAX::cal_force_k(vector>> &VU) //========================================= ZEROS(VECTOR_TO_PTR(force_tmp), ParaO.nloc); - pzgemm_(&transN, &transT, + pzgemm_(&transN, &transC, &NLOCAL, &NLOCAL, &NLOCAL, &alpha, this->dSm_k[ik][dim], &one_int, &one_int, ParaO.desc, @@ -263,7 +285,7 @@ void DFTU_RELAX::cal_force_k(vector>> &VU) { dm_VU_dSm.at(dim).at(irc) -= force_tmp.at(irc); } - }//end dim + }//end dim }//end ik for(int dim=0; dim<3; dim++) @@ -296,35 +318,36 @@ void DFTU_RELAX::cal_force_k(vector>> &VU) } } - return; } -void DFTU_RELAX::cal_stress_k(vector>> &VU) +void DFTU_RELAX::cal_stress_k(const vector>>& VU) { TITLE("DFTU_RELAX", "cal_stress_k"); - const char transN = 'N', transT = 'T'; + const char transN = 'N', transT = 'T', transC='C'; const int one_int = 1; - const double alpha = 1.0, beta = 0.0; - + //const double alpha = 1.0, beta = 0.0; + const complex alpha(1.0,0.0), beta(0.0,0.0); + const complex zero(0.0,0.0); + int count = 0; for(int dim1=0; dim1<3; dim1++) { for(int dim2=dim1; dim2<3; dim2++) { - vector> dm_VU_sover(ParaO.nloc, complex(0.0, 0.0)); + vector> dm_VU_sover(ParaO.nloc, zero); for(int ik=0; ik> stress_tmp(ParaO.nloc, complex(0.0, 0.0)); + vector> stress_tmp(ParaO.nloc); //Calculate mat_tmp=dm*VU - vector> mat_tmp(ParaO.nloc, complex(0.0, 0.0)); + vector> mat_tmp(ParaO.nloc); pzgemm_(&transT, &transN, &NLOCAL, &NLOCAL, &NLOCAL, @@ -344,13 +367,14 @@ void DFTU_RELAX::cal_stress_k(vector>> &VU) for(int irc=0; ircsoverlap_k[ik][count], &one_int, &one_int, ParaO.desc, @@ -360,7 +384,8 @@ void DFTU_RELAX::cal_stress_k(vector>> &VU) for(int irc=0; irc>> &VU) double val = stmp.real(); MPI_Allreduce(&val, &stress_dftu.at(dim1).at(dim2), 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); - complex tmp; - MPI_Allreduce(&stmp, &tmp, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + // complex tmp; + // MPI_Allreduce(&stmp, &tmp, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); count++; }//end dim2 @@ -413,7 +438,7 @@ void DFTU_RELAX::cal_stress_k(vector>> &VU) } -void DFTU_RELAX::cal_force_gamma(vector> &VU) +void DFTU_RELAX::cal_force_gamma(const vector> &VU) { TITLE("DFTU_RELAX", "cal_force_gamma"); @@ -578,7 +603,7 @@ void DFTU_RELAX::cal_force_gamma(vector> &VU) } -void DFTU_RELAX::cal_stress_gamma(vector> &VU) +void DFTU_RELAX::cal_stress_gamma(const vector> &VU) { TITLE("DFTU_RELAX", "cal_stress_gamma"); @@ -637,7 +662,7 @@ void DFTU_RELAX::cal_stress_gamma(vector> &VU) for(int irc=0; irc tau1, tau2, dtau; - Vector3 dtau1, dtau2, tau0; + Vector3 tau1, tau2, dtau; + Vector3 dtau1, dtau2, tau0; for(int T1=0; T1na; ++I1) + Atom* atom1 = &ucell.atoms[T1]; + for(int I1=0; I1na; ++I1) + { + tau1 = atom1->tau[I1]; + const int start1 = ucell.itiaiw2iwt(T1,I1,0); + + GridD.Find_atom(tau1, T1, I1); + for(int ad=0; adtau[I1]; - - GridD.Find_atom(tau1, T1, I1); - for(int ad=0; adnw*NPOL; ++jj) - { - const int jj0 = jj/NPOL; - const int L1 = atom1->iw2l[jj0]; - const int N1 = atom1->iw2n[jj0]; - const int m1 = atom1->iw2m[jj0]; - int iw2_all = ucell.itiaiw2iwt( T2, I2, 0); - - for(int kk=0; kknw*NPOL; ++kk) - { - const int kk0 = kk/NPOL; - const int L2 = atom2->iw2l[kk0]; - const int N2 = atom2->iw2n[kk0]; - const int m2 = atom2->iw2m[kk0]; - - if ( !ParaO.in_this_processor(iw1_all,iw2_all) ) - { - ++iw2_all; - continue; - } - - int mu = ParaO.trace_loc_row[iw1_all]; - int nu = ParaO.trace_loc_col[iw2_all]; - int irc = nu*ParaO.nrow + mu; - - if(GAMMA_ONLY_LOCAL) - { - if(STRESS) - { - this->soverlap_gamma[0][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+0]; - this->soverlap_gamma[1][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+1]; - this->soverlap_gamma[2][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+2]; - this->soverlap_gamma[3][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+1]; - this->soverlap_gamma[4][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+2]; - this->soverlap_gamma[5][irc] += LM.DSloc_Rz[nnr]*LM.DH_r[nnr*3+2]; - } - } - else - { - Vector3 dR(GridD.getBox(ad).x, GridD.getBox(ad).y, GridD.getBox(ad).z); - - for(int ik=0; ik kphase = complex ( cos(arg), sin(arg) ); - - this->dSm_k[ik][0][irc] += LM.DSloc_Rx[nnr]*kphase; - this->dSm_k[ik][1][irc] += LM.DSloc_Ry[nnr]*kphase; - this->dSm_k[ik][2][irc] += LM.DSloc_Rz[nnr]*kphase; - - if(STRESS) - { - this->soverlap_k[ik][0][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+0]*kphase; - this->soverlap_k[ik][1][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+1]*kphase; - this->soverlap_k[ik][2][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+2]*kphase; - this->soverlap_k[ik][3][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+1]*kphase; - this->soverlap_k[ik][4][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+2]*kphase; - this->soverlap_k[ik][5][irc] += LM.DSloc_Rz[nnr]*LM.DH_r[nnr*3+2]*kphase; - } - } - } - - ++nnr; - ++iw2_all; - }// nw2 - - ++iw1_all; - - }// nw1 - }// distance - else if(distance>=rcut) - { - int start1 = ucell.itiaiw2iwt( T1, I1, 0); - int start2 = ucell.itiaiw2iwt( T2, I2, 0); - bool is_adj = false; - for (int ad0=0; ad0nw * NPOL; ++jj) - { - const int mu = ParaO.trace_loc_row[start1+jj]; - if(mu<0)continue; - - for(int kk=0; kknw * NPOL; ++kk) - { - const int nu = ParaO.trace_loc_col[start2+kk]; - if(nu<0)continue; - - ++nnr; - }//kk - }//jj - } - }//distance - }// ad - }// I1 - }// T1 + const int T2 = GridD.getType(ad); + const int I2 = GridD.getNatom(ad); + const int start2 = ucell.itiaiw2iwt(T2, I2, 0); + + Atom* atom2 = &ucell.atoms[T2]; + + tau2 = GridD.getAdjacentTau(ad); + dtau = tau2 - tau1; + + double distance = dtau.norm() * ucell.lat0; + double rcut = ORB.Phi[T1].getRcut() + ORB.Phi[T2].getRcut(); + + bool adj = false; + if(distance < rcut) adj = true; + else if(distance >= rcut) + { + for (int ad0 = 0; ad0 < GridD.getAdjacentNum()+1; ++ad0) + { + const int T0 = GridD.getType(ad0); + const int I0 = GridD.getNatom(ad0); + const int iat0 = ucell.itia2iat(T0, I0); + const int start0 = ucell.itiaiw2iwt(T0, I0, 0); + + tau0 = GridD.getAdjacentTau(ad0); + dtau1 = tau0 - tau1; + dtau2 = tau0 - tau2; + + double distance1 = dtau1.norm() * ucell.lat0; + double distance2 = dtau2.norm() * ucell.lat0; + + double rcut1 = ORB.Phi[T1].getRcut() + ORB.Beta[T0].get_rcut_max(); + double rcut2 = ORB.Phi[T2].getRcut() + ORB.Beta[T0].get_rcut_max(); + + if( distance1 < rcut1 && distance2 < rcut2 ) + { + adj = true; + break; + } + } + } + + if(adj) + { + for(int jj=0; jjnw*NPOL; ++jj) + { + const int jj0 = jj/NPOL; + + const int iw1_all = start1 + jj0; + const int mu = ParaO.trace_loc_row[iw1_all]; + if(mu<0)continue; + + const int L1 = atom1->iw2l[jj0]; + const int N1 = atom1->iw2n[jj0]; + const int m1 = atom1->iw2m[jj0]; + + + for(int kk=0; kknw*NPOL; ++kk) + { + const int kk0 = kk/NPOL; + + const int iw2_all = start2 + kk0; + const int nu = ParaO.trace_loc_col[iw2_all]; + if(nu<0)continue; + + const int L2 = atom2->iw2l[kk0]; + const int N2 = atom2->iw2n[kk0]; + const int m2 = atom2->iw2m[kk0]; + + // if ( !ParaO.in_this_processor(iw1_all,iw2_all) ) + // { + // ++iw2_all; + // continue; + // } + + // int mu = ParaO.trace_loc_row[iw1_all]; + // int nu = ParaO.trace_loc_col[iw2_all]; + int irc = nu*ParaO.nrow + mu; + + if(GAMMA_ONLY_LOCAL) + { + if(STRESS) + { + this->soverlap_gamma[0][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+0]; + this->soverlap_gamma[1][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+1]; + this->soverlap_gamma[2][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+2]; + this->soverlap_gamma[3][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+1]; + this->soverlap_gamma[4][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+2]; + this->soverlap_gamma[5][irc] += LM.DSloc_Rz[nnr]*LM.DH_r[nnr*3+2]; + } + } + else + { + Vector3 dR(GridD.getBox(ad).x, GridD.getBox(ad).y, GridD.getBox(ad).z); + + for(int ik=0; ik kphase( cos(arg), sin(arg) ); + + this->dSm_k[ik][0][irc] += LM.DSloc_Rx[nnr]*kphase; + this->dSm_k[ik][1][irc] += LM.DSloc_Ry[nnr]*kphase; + this->dSm_k[ik][2][irc] += LM.DSloc_Rz[nnr]*kphase; + + if(STRESS) + { + this->soverlap_k[ik][0][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+0]*kphase; + this->soverlap_k[ik][1][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+1]*kphase; + this->soverlap_k[ik][2][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+2]*kphase; + this->soverlap_k[ik][3][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+1]*kphase; + this->soverlap_k[ik][4][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+2]*kphase; + this->soverlap_k[ik][5][irc] += LM.DSloc_Rz[nnr]*LM.DH_r[nnr*3+2]*kphase; + } + } + } + ++nnr; + }// kk + }// jj + }// adj + // else if(distance>=rcut) + // { + // int start1 = ucell.itiaiw2iwt( T1, I1, 0); + // int start2 = ucell.itiaiw2iwt( T2, I2, 0); + // bool is_adj = false; + // for (int ad0=0; ad0nw * NPOL; ++jj) + // { + // const int mu = ParaO.trace_loc_row[start1+jj]; + // if(mu<0) continue; + + // for(int kk=0; kknw * NPOL; ++kk) + // { + // const int nu = ParaO.trace_loc_col[start2+kk]; + // if(nu<0) continue; + + // ++nnr; + // }//kk + // }//jj + // // } + // }//distance + }// ad + }// I1 + }// T1 return; } @@ -944,7 +1003,7 @@ void DFTU_RELAX::erase_force_stress() delete [] soverlap_gamma[i]; } delete [] soverlap_gamma; - + soverlap_gamma=nullptr; } } else @@ -962,6 +1021,7 @@ void DFTU_RELAX::erase_force_stress() delete [] dSm_k[ik]; } delete [] dSm_k; + dSm_k = nullptr; if(STRESS) { @@ -978,6 +1038,7 @@ void DFTU_RELAX::erase_force_stress() delete [] soverlap_k[ik]; } delete [] soverlap_k; + soverlap_k = nullptr; } } diff --git a/ABACUS.develop/source/src_lcao/dftu_relax.h b/ABACUS.develop/source/src_lcao/dftu_relax.h index 9908c7478d..9550359ac9 100644 --- a/ABACUS.develop/source/src_lcao/dftu_relax.h +++ b/ABACUS.develop/source/src_lcao/dftu_relax.h @@ -27,10 +27,10 @@ class DFTU_RELAX : public DFTU_Yukawa void folding_dSm_soverlap(); void allocate_force_stress(); void erase_force_stress(); - void cal_force_k(vector>> &VU); - void cal_force_gamma(vector> &VU); - void cal_stress_k(vector>> &VU); - void cal_stress_gamma(vector> &VU); + void cal_force_k(const vector>> &VU); + void cal_force_gamma(const vector> &VU); + void cal_stress_k(const vector>> &VU); + void cal_stress_gamma(const vector> &VU); double get_onebody_eff_pot ( diff --git a/ABACUS.develop/source/src_lcao/dftu_yukawa.cpp b/ABACUS.develop/source/src_lcao/dftu_yukawa.cpp index f789958888..9a502bc730 100644 --- a/ABACUS.develop/source/src_lcao/dftu_yukawa.cpp +++ b/ABACUS.develop/source/src_lcao/dftu_yukawa.cpp @@ -20,13 +20,6 @@ #include "LOOP_ions.h" #include "LCAO_matrix.h" - -extern "C" -{ - void sphbsl_(int *n, double *r, double *A, double *val); - void sphhnk_(int *n, double *r, double *A, double *val); -} - DFTU_Yukawa::DFTU_Yukawa(){} DFTU_Yukawa::~DFTU_Yukawa(){} @@ -95,14 +88,14 @@ void DFTU_Yukawa::cal_slater_Fk(const int L, const int T) int l = 2*k; if(ir0spherical_Bessel(l, r0, lambda); + hnkval=this->spherical_Hankel(l, r1, lambda); } else //greater than { - sphbsl_(&l, &r1, &lambda, &bslval); - sphhnk_(&l, &r0, &lambda, &hnkval); - } + bslval=this->spherical_Bessel(l, r1, lambda); + hnkval=this->spherical_Hankel(l, r0, lambda); + } this->Fk.at(T).at(L).at(chi).at(k) -= (4*k+1)*lambda*pow(R_L0,2)*bslval*hnkval*pow(R_L1,2)*pow(r0,2)*pow(r1,2)*rab0*rab1; } } @@ -219,6 +212,69 @@ void DFTU_Yukawa::cal_slater_UJ(const int istep, const int iter) return; } + +double DFTU_Yukawa::spherical_Bessel(const int k, const double r, const double lambda) +{ + TITLE("DFTU_Yukawa", "spherical_Bessel"); + + double val; + double x=r*lambda; + if(k==0) + { + if(x < 1.0e-3) val=1+pow(x,2)/6.0; + else val = sinh(x)/x; + } + else if(k==2) + { + if(x < 1.0e-2) val=-pow(x,2)/15.0 -pow(x,4)/210.0 - pow(x,6)/7560.0; + else val = 3*cosh(x)/pow(x,2) + (-3-pow(x,2))*sinh(x)/pow(x,3); + } + else if(k==4) + { + if(x < 5.0e-1) val=pow(x,4)/945.0 + pow(x,6)/20790.0 + pow(x,8)/1081080.0 + pow(x,10)/97297200.0; + else val = -5*(21+2*pow(x,2))*cosh(x)/pow(x,4)+(105+45*pow(x,2)+pow(x,4))*sinh(x)/pow(x,5); + } + else if(k==6) + { + if(x < 9.0e-1) val=-pow(x,6)/135135.0-pow(x,8)/4054050.0-pow(x,10)/275675400.0; + else val = 21*(495+60*pow(x,2)+pow(x,4))*cosh(x)/pow(x,6) + + (-10395-4725*pow(x,2)-210*pow(x,4)-pow(x,6))*sinh(x)/pow(x,7); + } + return val; +} + + +double DFTU_Yukawa::spherical_Hankel(const int k, const double r, const double lambda) +{ + TITLE("DFTU_Yukawa", "spherical_Bessel"); + + double val; + double x=r*lambda; + if(k==0) + { + if(x < 1.0e-3) val=-1/x + 1 -x/2.0 + pow(x,2)/6.0; + else val = -exp(-x)/x; + } + else if(k==2) + { + if(x < 1.0e-2) val=3/pow(x,3)-1/(2*x)+x/8-pow(x,2)/15.0+pow(x,3)/48.0; + else val = exp(-x)*(3+3*x+pow(x,2))/pow(x,3); + } + else if(k==4) + { + if(x < 5.0e-1) val=-105/pow(x,5) + 15/(2*pow(x,3)) - 3/(8*x) + x/48 - pow(x,3)/384.0+pow(x,4)/945.0; + else val = -exp(-x)*(105+105*x+45*pow(x,2)+10*pow(x,3)+pow(x,4))/pow(x,5); + } + else if(k==6) + { + if(x < 9.0e-1) val=10395/pow(x,7) - 945/(2*pow(x,5)) + 105/(8*pow(x,3)) -5/(16*x) + +x/128.0-pow(x,3)/3840.0 + pow(x,5)/46080.0 - pow(x,6)/135135.0; + else val = exp(-x)*(10395+10395*x+4725*pow(x,2)+1260*pow(x,3)+210*pow(x,4) + + 21*pow(x,5)+pow(x,6))/pow(x,7); + } + return val; +} + /* void DFTU::cal_unscreened_slater_Fk(const int L, const int T) { diff --git a/ABACUS.develop/source/src_lcao/dftu_yukawa.h b/ABACUS.develop/source/src_lcao/dftu_yukawa.h index 8ed5791cd2..49c7813a1f 100644 --- a/ABACUS.develop/source/src_lcao/dftu_yukawa.h +++ b/ABACUS.develop/source/src_lcao/dftu_yukawa.h @@ -23,6 +23,9 @@ class DFTU_Yukawa void cal_yukawa_lambda(); void cal_slater_UJ(const int istep, const int iter); + double spherical_Bessel(const int k, const double r, const double lambda); + double spherical_Hankel(const int k, const double r, const double lambda); + //void cal_unscreened_slater_Fk(const int L, const int T); //L:angular momnet, T:atom type //void cal_slater_Vsc(const int T, const int L); diff --git a/ABACUS.develop/source/src_lcao/gint_gamma_env.cpp b/ABACUS.develop/source/src_lcao/gint_gamma_env.cpp index b0b883d2c5..b9e14831f1 100644 --- a/ABACUS.develop/source/src_lcao/gint_gamma_env.cpp +++ b/ABACUS.develop/source/src_lcao/gint_gamma_env.cpp @@ -2,6 +2,7 @@ #include "grid_technique.h" #include "ORB_read.h" #include "../src_pw/global.h" +#include "../src_global/ylm.h" void Gint_Gamma::cal_env(const double* wfc, double* rho) { diff --git a/ABACUS.develop/source/src_lcao/gint_gamma_fvl.cpp b/ABACUS.develop/source/src_lcao/gint_gamma_fvl.cpp index 782830c817..21cc803710 100644 --- a/ABACUS.develop/source/src_lcao/gint_gamma_fvl.cpp +++ b/ABACUS.develop/source/src_lcao/gint_gamma_fvl.cpp @@ -5,6 +5,7 @@ #include "src_global/blas_connector.h" #include "global_fp.h" // mohan add 2021-01-30 +#include "../src_global/ylm.h" void Gint_Gamma::cal_force(const double* vlocal_in) { diff --git a/ABACUS.develop/source/src_lcao/gint_gamma_mull.cpp b/ABACUS.develop/source/src_lcao/gint_gamma_mull.cpp index 3f88752f27..e7b094ed80 100644 --- a/ABACUS.develop/source/src_lcao/gint_gamma_mull.cpp +++ b/ABACUS.develop/source/src_lcao/gint_gamma_mull.cpp @@ -4,6 +4,7 @@ #include "../src_pw/global.h" #include "global_fp.h" // mohan add 2021-01-30 +#include "../src_global/ylm.h" void Gint_Gamma::cal_mulliken(double** mulliken) { diff --git a/ABACUS.develop/source/src_lcao/gint_gamma_rho.cpp b/ABACUS.develop/source/src_lcao/gint_gamma_rho.cpp index e594d00c35..2b373b4bd4 100644 --- a/ABACUS.develop/source/src_lcao/gint_gamma_rho.cpp +++ b/ABACUS.develop/source/src_lcao/gint_gamma_rho.cpp @@ -6,6 +6,7 @@ #include #include "global_fp.h" // mohan add 2021-01-30 +#include "../src_global/ylm.h" void Gint_Gamma::setVindex(const int ncyz, const int ibx, const int jby, const int kbz, int* vindex) const { @@ -305,7 +306,9 @@ double Gint_Gamma::gamma_charge(void) // Peize Lin update OpenMP 2020.09.28 const int mkl_threads = mkl_get_max_threads(); mkl_set_num_threads(std::max(1,mkl_threads/GridT.nbx)); // Peize Lin update 2021.01.20 +#ifdef __OPENMP #pragma omp parallel +#endif { // it's a uniform grid to save orbital values, so the delta_r is a constant. const double delta_r = ORB.dr_uniform; @@ -375,7 +378,9 @@ double Gint_Gamma::gamma_charge(void) // Peize Lin update OpenMP 2020.09.28 const int ncyz = pw.ncy*pw.nczp; // mohan add 2012-03-25 +#ifdef __OPENMP #pragma omp for +#endif for (int i=0; i #include "global_fp.h" // mohan add 2021-01-30 +#include "../src_global/ylm.h" //#include extern "C" @@ -461,7 +462,9 @@ void Gint_Gamma::gamma_vlocal(void) // Peize Lin update OpenMP 2020.09.27 mkl_set_num_threads(std::max(1,mkl_threads/GridT.nbx)); // Peize Lin update 2021.01.20 +#ifdef __OPENMP #pragma omp parallel +#endif { //OUT(ofs_running, "start calculate gamma_vlocal"); @@ -583,7 +586,9 @@ void Gint_Gamma::gamma_vlocal(void) // Peize Lin update OpenMP 2020.09.27 //------------------------------------------------------ int *block_iw = new int[max_size]; +#ifdef __OPENMP #pragma omp for +#endif for (int i=0; i< nbx; i++) { const int ibx=i*pw.bx; @@ -634,7 +639,9 @@ void Gint_Gamma::gamma_vlocal(void) // Peize Lin update OpenMP 2020.09.27 }// j }// i +#ifdef __OPENMP #pragma omp critical(cal_vl) +#endif { for (int i=0; i 0 ); @@ -200,7 +201,9 @@ void Grid_Base::get_small_box( tau_dir.x, tau_dir.y, tau_dir.z ); - if (tau_dir.x < 0.0 || tau_dir.x > 1.0 || tau_dir.y < 0.0 || tau_dir.y > 1.0 || tau_dir.z < 0.0 || tau_dir.z > 1.0) + if (tau_dir.x < 0.0 || tau_dir.x > 1.0 + || tau_dir.y < 0.0 || tau_dir.y > 1.0 + || tau_dir.z < 0.0 || tau_dir.z > 1.0) { cout << "\n tau.x = " << tau.x; cout << "\n tau.y = " << tau.y; @@ -209,7 +212,8 @@ void Grid_Base::get_small_box( cout << "\n tau_dir.x = " << tau_dir.x; cout << "\n tau_dir.y = " << tau_dir.y; cout << "\n tau_dir.z = " << tau_dir.z; - WARNING_QUIT("Grid_Base::get_small_box","Positions(x,y,z) Of tau and R2 in Direct Coordinates should be between 0 and 1!"); + WARNING_QUIT("Grid_Base::get_small_box", + "Positions(x,y,z) Of tau and R2 in Direct Coordinates should be between 0 and 1!"); } tau_max_direct = tau_dir + this->Rcut_max_direct[T]; diff --git a/ABACUS.develop/source/src_lcao/grid_base.h b/ABACUS.develop/source/src_lcao/grid_base.h index dd81eb1266..2514a1597a 100644 --- a/ABACUS.develop/source/src_lcao/grid_base.h +++ b/ABACUS.develop/source/src_lcao/grid_base.h @@ -46,40 +46,72 @@ class Grid_Base int* ijk_index; - Matrix3 latvec,latvec0; - Vector3 a1, a2, a3; - double a1_len, a2_len, a3_len; + Matrix3 latvec; + Matrix3 latvec0; + + Vector3 a1; + Vector3 a2; + Vector3 a3; + + double a1_len; + double a2_len; + double a3_len; + Vector3 da_d; - double da1, da2, da3; - int nx, ny, nz, nxyz; + + double da1; + double da2; + double da3; + + int nx; + int ny; + int nz; + int nxyz; + Vector3 *cartesian; + double lat0; int test; + double *Rcut_max; + Vector3 *Rcut_max_direct; - int grid_number, grid_number_last; + + int grid_number; + int grid_number_last; - double *norm1, *norm2; + double *norm1; + double *norm2; - double Rcut1, Rcut2; + double Rcut1; + double Rcut2; - Vector3 *dR1, *dR2; + Vector3 *dR1; + Vector3 *dR2; const Numerical_Orbital_Lm* pointer1; const Numerical_Orbital_Lm* pointer2; - int iw1_all,iw2_all; - int index1, index2; - Vector3 edge_min, edge_max; + int iw1_all; + int iw2_all; + int index1; + int index2; + + Vector3 edge_min; + Vector3 edge_max; enum cal_type{ cal_charge, cal_local } job; double** yy1; double** yy2; - int n1,n2; // (lmax+1)^2 - int n1_last, n2_last; - int lmax1, lmax2; + + int n1; // (lmax+1)^2 + int n2; + int n1_last; + int n2_last; + int lmax1; + int lmax2; }; diff --git a/ABACUS.develop/source/src_lcao/grid_base_beta.h b/ABACUS.develop/source/src_lcao/grid_base_beta.h index 3e5c8cc2c5..b4091dec95 100644 --- a/ABACUS.develop/source/src_lcao/grid_base_beta.h +++ b/ABACUS.develop/source/src_lcao/grid_base_beta.h @@ -1,13 +1,11 @@ -//========================================================= -//AUTHOR : mohan -//DATE : 2008-09-16 -//========================================================= #ifndef GRID_BASE_BETA_H #define GRID_BASE_BETA_H #include "../src_pw/tools.h" #include "ORB_atomic_lm.h" +//AUTHOR : mohan +//DATE : 2008-09-16 // this class is inherited by Grid_Integral_Beta.h // this class provides basic Grid operation and the // corresponding information. @@ -34,7 +32,8 @@ class Grid_Base_Beta double* rho1; // about charge double **density_kernel; double vfactor; - Matrix3 latvec,latvec0; + Matrix3 latvec; + Matrix3 latvec0; int* nnn; double lat0; enum cal_type{ cal_charge, cal_local, cal_vnlb } job; diff --git a/ABACUS.develop/source/src_lcao/grid_bigcell.h b/ABACUS.develop/source/src_lcao/grid_bigcell.h index fa951fc136..37e7acea29 100644 --- a/ABACUS.develop/source/src_lcao/grid_bigcell.h +++ b/ABACUS.develop/source/src_lcao/grid_bigcell.h @@ -1,5 +1,6 @@ #ifndef GRID_BIGCELL_H #define GRID_BIGCELL_H + #include "../src_pw/tools.h" #include "grid_meshcell.h" diff --git a/ABACUS.develop/source/src_lcao/grid_meshball.h b/ABACUS.develop/source/src_lcao/grid_meshball.h index 67dd4b3cb4..72ccdcc1e1 100644 --- a/ABACUS.develop/source/src_lcao/grid_meshball.h +++ b/ABACUS.develop/source/src_lcao/grid_meshball.h @@ -30,6 +30,7 @@ class Grid_MeshBall : public Grid_BigCell // init the meshball radius, // search each meshcell of this meshball. void init_meshball(void); + void delete_meshball_positions(void); //LiuXh add 2018-12-14 private: diff --git a/ABACUS.develop/source/src_lcao/grid_technique.cpp b/ABACUS.develop/source/src_lcao/grid_technique.cpp index 6fddc38f0d..3d75ad84af 100644 --- a/ABACUS.develop/source/src_lcao/grid_technique.cpp +++ b/ABACUS.develop/source/src_lcao/grid_technique.cpp @@ -93,6 +93,10 @@ void Grid_Technique::set_pbc_grid( return; } + +// PLEASE update this 'init_atoms_on_grid' to make +// it adapted to 'cuboid' shape of grid +// mohan add 2021-04-06 void Grid_Technique::init_atoms_on_grid(void) { TITLE("Grid_Technique","init_atoms_on_grid"); @@ -352,7 +356,11 @@ void Grid_Technique::cal_trace_beta(void) { // save the atom information in trace_beta// delete[] trace_beta; - int nkb=ORB.nkb; + + // mohan modify 2021-04-06 + //int nkb=ORB.nkb; + int nkb=ppcell.nkb; + this->trace_beta = new int[nkb]; for(int i=0; ilgd += nw0; } else - lgd += ucell.atoms[it].nw; + { + this->lgd += ucell.atoms[it].nw; + } for(int iw=0; iw0) + if(INPUT.new_dm>0) { //density matrix has already been calcualted. timer::tick("LCAO_Charge","cal_dm_2d",'F'); diff --git a/ABACUS.develop/source/src_lcao/lscc.f b/ABACUS.develop/source/src_lcao/lscc.f deleted file mode 100644 index 492c941ca9..0000000000 --- a/ABACUS.develop/source/src_lcao/lscc.f +++ /dev/null @@ -1,87 +0,0 @@ - subroutine sphbsl(n,r,A,val) - integer :: n - real*8 :: r,A - real*8 :: x,val - x = r*A - if (n .eq. 0) then - - if ( x .lt. 1.d-3 ) then - val = 1 + x**2/6 - else - val = dsinh(x)/x - end if - else if (n .eq. 2) then - - if ( x .lt. 1.d-2 ) then - val = -x**2/15 -x**4/210 - x**6/7560 - else - val = 3*dcosh(x)/x**2 + (-3-x**2)*dsinh(x)/x**3 - end if - - else if (n .eq. 4) then - - if( x .lt. 5.d-1)then - val = x**4/945 + x**6/20790 + x**8/1081080 + x**10/97297200 - else - val = -5*(21+2*x**2)*dcosh(x)/x**4+(105+45*x**2+x**4)* - & dsinh(x)/x**5 - end if - - else if (n .eq. 6) then - - if ( x .lt. 9.d-1) then - val = -x**6/135135-x**8/4054050-x**10/275675400 - else - val = 21*(495+60*x**2+x**4)*dcosh(x)/x**6 + - & (-10395-4725*x**2-210*x**4-x**6)*dsinh(x)/x**7 - end if - - else - end if - END subroutine sphbsl - - subroutine sphhnk(n,r,A,val) - integer :: n - real*8 :: r,A - real*8 :: x,val - x = r*A - if (n .eq. 0) then - - if ( x .lt. 1.d-3 ) then - val = -1/x + 1 -x/2 + x**2/6 - else - val = -dexp(-x)/x - endif - - else if (n .eq. 2) then - - if ( x .lt. 1.d-2) then - val = 3/x**3-1/(2*x)+x/8-x**2/15+x**3/48 - else - val = dexp(-x)*(3+3*x+x**2)/x**3 - endif - - else if (n .eq. 4) then - - if (x .lt. 5.d-1) then - val = -105/x**5 + 15/(2*x**3) - 3/(8*x) + x/48 - x**3/384 - & +x**4/945 - else - val = -dexp(-x)*(105+105*x+45*x**2+10*x**3+x**4)/x**5 - endif - - else if (n .eq. 6) then - - if (x .lt. 9.d-1) then - val = 10395/x**7 - 945/(2*x**5) + 105/(8*x**3) -5/(16*x) + - & x/128-x**3/3840 + x**5/46080 - x**6/135135 - else - val = dexp(-x)*(10395+10395*x+4725*x**2+1260*x**3+210*x** - & 4+21*x**5+x**6)/x**7 - endif - - else - endif - END SUBROUTINE sphhnk - - diff --git a/ABACUS.develop/source/src_lcao/run_md.cpp b/ABACUS.develop/source/src_lcao/run_md.cpp index e85f99ac2a..4fee78666d 100644 --- a/ABACUS.develop/source/src_lcao/run_md.cpp +++ b/ABACUS.develop/source/src_lcao/run_md.cpp @@ -13,6 +13,7 @@ #include "ELEC_scf.h" #include "src_global/sltk_atom_arrange.h" #include "src_pw/vdwd2.h" +#include "src_pw/vdwd3.h" Run_MD::Run_MD() {} @@ -128,28 +129,7 @@ void Run_MD::opt_ions(void) time_t eend = time(NULL); //xiaohui add 2014-07-07, for second-order extrapolation - int iat=0; - - for(int it = 0;it < ucell.ntype;it++) - { - Atom* atom = &ucell.atoms[it]; - for(int ia =0;ia< ucell.atoms[it].na;ia++) - { - CE.pos_old2[3*iat ] = CE.pos_old1[3*iat ]; - CE.pos_old2[3*iat+1] = CE.pos_old1[3*iat+1]; - CE.pos_old2[3*iat+2] = CE.pos_old1[3*iat+2]; - - CE.pos_old1[3*iat ] = CE.pos_now[3*iat ]; - CE.pos_old1[3*iat+1] = CE.pos_now[3*iat+1]; - CE.pos_old1[3*iat+2] = CE.pos_now[3*iat+2]; - - CE.pos_now[3*iat ] = atom->tau[ia].x*ucell.lat0; - CE.pos_now[3*iat+1] = atom->tau[ia].y*ucell.lat0; - CE.pos_now[3*iat+2] = atom->tau[ia].z*ucell.lat0; - - iat++; - } - } + CE.update_all_pos(ucell); if(mdtype==1||mdtype==2) { @@ -181,22 +161,10 @@ void Run_MD::opt_ions(void) time_t fend = time(NULL); //xiaohui add 2014-07-07, for second-order extrapolation - iat=0; - for(int it = 0;it < ucell.ntype;it++) - { - Atom* atom = &ucell.atoms[it]; - for(int ia =0;ia< ucell.atoms[it].na;ia++) - { - CE.pos_next[3*iat ] = atom->tau[ia].x*ucell.lat0; - CE.pos_next[3*iat+1] = atom->tau[ia].y*ucell.lat0; - CE.pos_next[3*iat+2] = atom->tau[ia].z*ucell.lat0; - - iat++; - } - } + CE.save_pos_next(ucell); //xiaohui add CE.istep = istep 2014-07-07 - CE.istep = istep; + CE.update_istep(istep); // charge extrapolation if istep>0. CE.extrapolate_charge(); @@ -236,7 +204,7 @@ void Run_MD::opt_ions(void) } // mohan update 2021-02-10 - hm.orb_con.clear_after_ions(); + hm.orb_con.clear_after_ions(UOT, ORB, INPUT.out_descriptor); timer::tick("Run_MD","opt_ions",'B'); return; @@ -276,7 +244,7 @@ bool Run_MD::force_stress(const int &istep, int &force_step, int &stress_step) } else // ions are not converged { - CE.istep = istep; + CE.update_istep(istep); CE.extrapolate_charge(); if(pot.extra_pot=="dm") @@ -400,7 +368,7 @@ xiaohui modify 2014-08-09*/ //atom_arrange::delete_vector( SEARCH_RADIUS ); #endif //CE.istep = istep; - CE.istep = force_step; + CE.update_istep(force_step); CE.extrapolate_charge(); if(pot.extra_pot=="dm")//xiaohui modify 2015-02-01 @@ -480,10 +448,11 @@ void Run_MD::final_scf(void) vdwd2.cal_energy(); en.evdw = vdwd2.get_energy(); } - else if(vdwd3.vdwD3) //jiyy add 2019-05-18 + else if(vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 { - vdwd3.energy(); - en.evdw = vdwd3.energy_result; + Vdwd3 vdwd3(ucell,vdwd3_para); + vdwd3.cal_energy(); + en.evdw = vdwd3.get_energy(); } ELEC_scf es; diff --git a/ABACUS.develop/source/src_pdiag/pdiag_double.cpp b/ABACUS.develop/source/src_pdiag/pdiag_double.cpp index 6a3b6a3c7b..4000479693 100644 --- a/ABACUS.develop/source/src_pdiag/pdiag_double.cpp +++ b/ABACUS.develop/source/src_pdiag/pdiag_double.cpp @@ -24,7 +24,16 @@ extern "C" #include "src_external/src_test/test_function.h" -inline int cart2blacs(MPI_Comm comm_2D, int nprows, int npcols, int N, int nblk, int lld, int *desc, int &mpi_comm_rows, int &mpi_comm_cols) +inline int cart2blacs( + MPI_Comm comm_2D, + int nprows, + int npcols, + int N, + int nblk, + int lld, + int *desc, + int &mpi_comm_rows, + int &mpi_comm_cols) { #ifdef __MPI int my_blacs_ctxt; @@ -53,10 +62,18 @@ inline int cart2blacs(MPI_Comm comm_2D, int nprows, int npcols, int N, int nblk, #endif } -inline int q2ZLOC_WFC(int pos, int naroc[2], int nb, - int dim0, int dim1, int iprow, int ipcol, - int loc_size, - double* work, double* ZLOC, double** WFC) +inline int q2ZLOC_WFC( + int pos, + int naroc[2], + int nb, + int dim0, + int dim1, + int iprow, + int ipcol, + int loc_size, + double* work, + double* ZLOC, + double** WFC) { //OUT(ofs_running,"start q2ZLOC_WFC"); for(int j=0; j* work, complex** WFC) +inline int q2WFC_complex( + int naroc[2], + int nb, + int dim0, + int dim1, + int iprow, + int ipcol, + complex* work, + complex** WFC) { for(int j=0; j* work, complex** WFC, complex** WFCAUG) +inline int q2WFC_WFCAUG_complex( + int naroc[2], + int nb, + int dim0, + int dim1, + int iprow, + int ipcol, + complex* work, + complex** WFC, + complex** WFCAUG) { for(int j=0; j* work, complex** WFC, complex** CTOT) +inline int q2WFC_CTOT_complex( + int myid, + int naroc[2], + int nb, + int dim0, + int dim1, + int iprow, + int ipcol, + complex* work, + complex** WFC, + complex** CTOT) { for(int j=0; j* work, complex** WFC, complex** WFCAUG, complex** CTOT) +inline int q2WFC_WFCAUG_CTOT_complex( + int myid, + int naroc[2], + int nb, + int dim0, + int dim1, + int iprow, + int ipcol, + complex* work, + complex** WFC, + complex** WFCAUG, + complex** CTOT) { for(int j=0; j **wfc, ComplexMatrix &wfc_2d, - complex* ch_mat, complex* cs_mat, double *ekb) +void Pdiag_Double::diago_complex_begin( + const int &ik, + complex **wfc, + ComplexMatrix &wfc_2d, + complex* ch_mat, + complex* cs_mat, + double *ekb) { #ifdef TEST_DIAG { @@ -804,12 +888,18 @@ void Pdiag_Double::diago_complex_begin(const int &ik, complex **wfc, Com if(std::norm(m[index])>1E-10) { if(std::imag(m[index])>1E-10) + { ofs< **wfc, Com if(std::norm(m[index])>1E-10) { if(std::imag(m[index])>1E-10) + { ofs< **wfc, Com &NLOCAL, h_tmp.c, &one, &one, desc, s_tmp.c, &one, &one, desc, NULL, NULL, &il, &iu, &abstol, &M, &NZ, ekb, &orfac, wfc_2d.c, &one, &one, desc, - work.data(), &lwork, rwork.data(), &lrwork, iwork.data(), &liwork, ifail.data(), iclustr.data(), gap.data(), &info); + work.data(), &lwork, rwork.data(), &lrwork, + iwork.data(), &liwork, ifail.data(), iclustr.data(), gap.data(), &info); + ofs_running<<"lwork="< **wfc, Com if(M!=NZ) throw runtime_error("M="+TO_STRING(M)+". NZ="+TO_STRING(NZ)+". "+TO_STRING(__FILE__)+" line "+TO_STRING(__LINE__)); -// if(NEW_DM==0) -// throw domain_error("NEW_DM must be 1. "+TO_STRING(__FILE__)+" line "+TO_STRING(__LINE__)); +// if(INPUT.new_dm==0) +// throw domain_error("INPUT.new_dm must be 1. "+TO_STRING(__FILE__)+" line "+TO_STRING(__LINE__)); // the follow will be deleted after finish newdm { //change eigenvector matrix from block-cycle distribute matrix to column-divided distribute matrix @@ -1118,7 +1216,12 @@ void Pdiag_Double::diago_complex_begin(const int &ik, complex **wfc, Com #ifdef __MPI -void Pdiag_Double::readin(const string &fa, const string &fb, const int &nlocal_tot, double *eigen, double *eigvr) +void Pdiag_Double::readin( + const string &fa, + const string &fb, + const int &nlocal_tot, + double *eigen, + double *eigvr) { TITLE("Pdiag_Double","readin"); @@ -1186,4 +1289,3 @@ void Pdiag_Double::readin(const string &fa, const string &fb, const int &nlocal_ delete[] Z; } #endif - diff --git a/ABACUS.develop/source/src_pw/pseudopot_cell_vl.cpp b/ABACUS.develop/source/src_pw/VL_in_pw.cpp similarity index 95% rename from ABACUS.develop/source/src_pw/pseudopot_cell_vl.cpp rename to ABACUS.develop/source/src_pw/VL_in_pw.cpp index 7c08a04648..0bc3d9f18b 100644 --- a/ABACUS.develop/source/src_pw/pseudopot_cell_vl.cpp +++ b/ABACUS.develop/source/src_pw/VL_in_pw.cpp @@ -1,7 +1,8 @@ #include "global.h" #include "tools.h" #include "../src_pw/myfunc.h" -#include "pseudopot_cell_vl.h" +#include "VL_in_pw.h" +#include "../src_global/math_integral.h" pseudopot_cell_vl::pseudopot_cell_vl() { @@ -138,7 +139,7 @@ void pseudopot_cell_vl::vloc_of_g( { aux[ir] = r[ir] * zp_in * e2 / ucell.omega; } - Mathzone::Simpson_Integral(msh, aux, rab, vloc_1d[0] ); + Integral::Simpson_Integral(msh, aux, rab, vloc_1d[0] ); vloc_1d[0] *= 4*3.1415926; cout << " vloc_1d[0]=" << vloc_1d[0]/pw.ngmc << endl; cout << " vloc_1d[0]=" << vloc_1d[0]/pw.ncxyz << endl; @@ -156,7 +157,7 @@ void pseudopot_cell_vl::vloc_of_g( aux[ir] = r [ir] * (r [ir] * vloc_at [ir] + zp_in * e2); //aux[ir] = r [ir] * (r [ir] * vloc_at [ir] ); } - Mathzone::Simpson_Integral(msh, aux, rab, vloc_1d[0] ); + Integral::Simpson_Integral(msh, aux, rab, vloc_1d[0] ); igl0 = 1; } else @@ -182,7 +183,7 @@ void pseudopot_cell_vl::vloc_of_g( { aux [ir] = aux1 [ir] * sin(gx * r [ir]) / gx; } - Mathzone::Simpson_Integral(msh, aux, rab, vloc_1d[ig] ); + Integral::Simpson_Integral(msh, aux, rab, vloc_1d[ig] ); // here we add the analytic fourier transform of the erf function vloc_1d[ig] -= fac * exp(- gx2 * 0.25)/ gx2; } // enddo diff --git a/ABACUS.develop/source/src_pw/pseudopot_cell_vl.h b/ABACUS.develop/source/src_pw/VL_in_pw.h similarity index 87% rename from ABACUS.develop/source/src_pw/pseudopot_cell_vl.h rename to ABACUS.develop/source/src_pw/VL_in_pw.h index 7541e041d0..873df18f62 100644 --- a/ABACUS.develop/source/src_pw/pseudopot_cell_vl.h +++ b/ABACUS.develop/source/src_pw/VL_in_pw.h @@ -1,5 +1,5 @@ -#ifndef pseudopot_cell_vl_H -#define pseudopot_cell_vl_H +#ifndef VL_IN_PW_H +#define VL_IN_PW_H #include "tools.h" @@ -29,4 +29,4 @@ class pseudopot_cell_vl }; -#endif // PSEUDOPOT_CELL_VL_H +#endif // VL_IN_PW diff --git a/ABACUS.develop/source/src_pw/pseudopot_cell_vnl.cpp b/ABACUS.develop/source/src_pw/VNL_in_pw.cpp similarity index 91% rename from ABACUS.develop/source/src_pw/pseudopot_cell_vnl.cpp rename to ABACUS.develop/source/src_pw/VNL_in_pw.cpp index bc06304a20..e419dca1db 100644 --- a/ABACUS.develop/source/src_pw/pseudopot_cell_vnl.cpp +++ b/ABACUS.develop/source/src_pw/VNL_in_pw.cpp @@ -1,12 +1,9 @@ -//========================================================== -// AUTHOR : Lixin He, mohan -// DATE : 2008-11-08 -//========================================================== #include "global.h" -#include "pseudopot_cell_vnl.h" +#include "VNL_in_pw.h" #include "tools.h" #include "wavefunc.h" #include "../src_lcao/ORB_gen_tables.h" +#include "../src_global/math_integral.h" pseudopot_cell_vnl::pseudopot_cell_vnl() { @@ -67,15 +64,15 @@ void pseudopot_cell_vnl::init(const int ntype, const bool allocate_vkb) if( this->nhm > 0 ) { - indv.create(ntype, this->nhm); - nhtol.create(ntype, this->nhm); - nhtolm.create(ntype, this->nhm); - nhtoj.create(ntype, this->nhm); - deeq.create(NSPIN, ucell.nat, this->nhm, this->nhm); - deeq_nc.create(NSPIN, ucell.nat, this->nhm, this->nhm); - dvan.create(ntype, this->nhm, this->nhm); - dvan_so.create(NSPIN, ntype, this->nhm, this->nhm); - becsum.create(NSPIN, ucell.nat, this->nhm * (this->nhm + 1) / 2); + this->indv.create(ntype, this->nhm); + this->nhtol.create(ntype, this->nhm); + this->nhtolm.create(ntype, this->nhm); + this->nhtoj.create(ntype, this->nhm); + this->deeq.create(NSPIN, ucell.nat, this->nhm, this->nhm); + this->deeq_nc.create(NSPIN, ucell.nat, this->nhm, this->nhm); + this->dvan.create(ntype, this->nhm, this->nhm); + this->dvan_so.create(NSPIN, ntype, this->nhm, this->nhm); + this->becsum.create(NSPIN, ucell.nat, this->nhm * (this->nhm + 1) / 2); } else { @@ -126,18 +123,6 @@ void pseudopot_cell_vnl::init(const int ntype, const bool allocate_vkb) this->tab_at.create(ntype, nchix_nc, NQX); } - if(test_pp > 1) - { - cout - << "\n ntype = " << ntype - << "\n lmaxkb = " << this->lmaxkb - << "\n nhm = " << this->nhm - << "\n nkb = " << this->nkb - << "\n nbrx = " << nbrx - << "\n nchix = " << nchix - << endl; - } - timer::tick("ppcell_vnl","init",'C'); return; } @@ -300,15 +285,11 @@ void pseudopot_cell_vnl::init_vnl(UnitCell_pseudo &cell) { for(int is2=0;is2<2;is2++) { - complex coeff = complex(0.0,0.0); - for(int m=-l1-1;mlmaxkb ; - const int mj = soc.sph_ind(l2,j2,m,is2) + this->lmaxkb ; - coeff += soc.rotylm(m1,mi) * soc.spinor(l1,j1,m,is1)* - conj(soc.rotylm(m2,mj))*soc.spinor(l2,j2,m,is2); - } - soc.fcoef(it,is1,is2,ip,ip2) = coeff; + soc.set_fcoef(l1, l2, + is1, is2, + m1, m2, + j1, j2, + it, ip, ip2); } } } @@ -398,7 +379,7 @@ void pseudopot_cell_vnl::init_vnl(UnitCell_pseudo &cell) jl[ir] * cell.atoms[it].r[ir]; } double vqint; - Mathzone::Simpson_Integral(kkbeta, aux, cell.atoms[it].rab, vqint); + Integral::Simpson_Integral(kkbeta, aux, cell.atoms[it].rab, vqint); this->tab(it, ib, iq) = vqint * pref; } } @@ -624,7 +605,7 @@ void pseudopot_cell_vnl::init_vnl_alpha(void) // pengfei Li 2018-3-23 ucell.atoms[it].r[ir] * ucell.atoms[it].r[ir]; } double vqint; - Mathzone::Simpson_Integral(kkbeta, aux, ucell.atoms[it].rab, vqint); + Integral::Simpson_Integral(kkbeta, aux, ucell.atoms[it].rab, vqint); this->tab_alpha(it, ib, L, iq) = vqint * pref; } } diff --git a/ABACUS.develop/source/src_pw/pseudopot_cell_vnl.h b/ABACUS.develop/source/src_pw/VNL_in_pw.h similarity index 84% rename from ABACUS.develop/source/src_pw/pseudopot_cell_vnl.h rename to ABACUS.develop/source/src_pw/VNL_in_pw.h index 4d69f64b0b..ebca083bc3 100644 --- a/ABACUS.develop/source/src_pw/pseudopot_cell_vnl.h +++ b/ABACUS.develop/source/src_pw/VNL_in_pw.h @@ -1,12 +1,8 @@ -//========================================================== -// AUTHOR : Lixin He,mohan -// DATE : 2008-11-08 -//========================================================== -#ifndef PSEUDOPOT_CELL_VNL_H -#define PSEUDOPOT_CELL_VNL_H +#ifndef VNL_IN_PW_H +#define VNL_IN_PW_H #include "tools.h" -#include "pseudopot_cell_vl.h" +#include "VL_in_pw.h" #include "../src_lcao/ORB_gen_tables.h" #include "wavefunc_in_pw.h" #include "unitcell_pseudo.h" @@ -36,11 +32,9 @@ class pseudopot_cell_vnl: public pseudopot_cell_vl double cell_factor; //LiuXh add 20180619 -// NAME : nkb(total number of beta functions, with struct.fact.) - int nkb; // be called in hm.hpw.init + int nkb; // total number of beta functions considering all atoms -// NAME : lmaxkb(max angular momentum,(see pseudo_h)) - int lmaxkb; + int lmaxkb; // max angular momentum for non-local projectors void init_vnl(UnitCell_pseudo &cell); @@ -64,6 +58,7 @@ class pseudopot_cell_vnl: public pseudopot_cell_vl int calculate_nqx(const double &ecutwfc,const double &dq); int nhm; + int lmaxq; matrix indv; // indes linking atomic beta's to beta's in the solid @@ -82,16 +77,19 @@ class pseudopot_cell_vnl: public pseudopot_cell_vl ComplexArray deeq_nc; //(:,:,:,:), the spin-orbit case realArray becsum; //(:,:,:,:), \sum_i f(i) //used in charge + ComplexMatrix vkb; // all beta functions in reciprocal space complex ***vkb1_alpha; complex ***vkb_alpha; - + // other variables complex Cal_C(int alpha, int lu, int mu, int L, int M); + double CG(int l1, int m1, int l2, int m2, int L, int M); + void print_vnl(ofstream &ofs); ORB_gaunt_table MGT; }; -#endif // PSEUDOPOT_CELL_VNL_H +#endif // VNL_IN_PW diff --git a/ABACUS.develop/source/src_pw/atom_pseudo.cpp b/ABACUS.develop/source/src_pw/atom_pseudo.cpp index 64258bb5c6..b7c8458232 100644 --- a/ABACUS.develop/source/src_pw/atom_pseudo.cpp +++ b/ABACUS.develop/source/src_pw/atom_pseudo.cpp @@ -4,7 +4,6 @@ Atom_pseudo::Atom_pseudo() { - if(test_atom) TITLE("atom_pseudo","Constructor"); mbl = new Vector3[1]; pseudo_fn = "not_init"; mass = 0.0; @@ -28,7 +27,7 @@ void Atom_pseudo::print_atom(ofstream &ofs) #ifdef __MPI void Atom_pseudo::bcast_atom_pseudo(const int &na) { - if(test_pp) TITLE("Atom_pseudo","bcast_atom_pseudo"); + TITLE("Atom_pseudo","bcast_atom_pseudo"); Parallel_Common::bcast_double( mass ); Parallel_Common::bcast_string( pseudo_fn ); @@ -48,7 +47,7 @@ void Atom_pseudo::bcast_atom_pseudo(const int &na) void Atom_pseudo::bcast_atom_pseudo2(void) { - if(test_pp) TITLE("Atom_pseudo","bcast_atom_pseudo2"); + TITLE("Atom_pseudo","bcast_atom_pseudo2"); // == pseudo_h == //int Parallel_Common::bcast_int( lmax ); @@ -142,57 +141,14 @@ void Atom_pseudo::bcast_atom_pseudo2(void) betar.create(nr,nc); dion.create(nbeta, nbeta); } + + // below two 'bcast_double' lines of codes seem to have bugs, + // on some computers, the code will stuck here for ever. + // mohan note 2021-04-28 Parallel_Common::bcast_double( dion.c , nbeta * nbeta); Parallel_Common::bcast_double( betar.c, nr * nc ); // == end of psesudo_nc == -// == pseudo_us == -/* - Parallel_Common::bcast_int( nqf ); - Parallel_Common::bcast_int( nqlc ); - if(MY_RANK!=0) - { - rinner = new double[ nqlc ]; - } - Parallel_Common::bcast_double( rinner, nqlc); - - if(nbeta > 0) - { - if(MY_RANK!=0) - { - qqq.create(nbeta, nbeta); - } - Parallel_Common::bcast_double( qqq.c, nbeta*nbeta); - } - - if(mesh>0 && nbeta>0) - { - if(MY_RANK!=0) - { - qfunc.create(nbeta, nbeta, mesh); - } - Parallel_Common::bcast_double(qfunc.ptr, qfunc.getSize() ); - } - - int b[4]; - if(MY_RANK==0) - { - b[0] = qfcoef.getBound1(); - b[1] = qfcoef.getBound2(); - b[2] = qfcoef.getBound3(); - b[3] = qfcoef.getBound4(); - } - Parallel_Common::bcast_int( b, 4); - - if(MY_RANK!=0) - { - qfcoef.create(b[0],b[1],b[2],b[3]); - } - - Parallel_Common::bcast_double(qfcoef.ptr, qfcoef.getSize() ); -*/ -// == end of pseudo_us == - return; } diff --git a/ABACUS.develop/source/src_pw/atom_pseudo.h b/ABACUS.develop/source/src_pw/atom_pseudo.h index 54af751714..91b2f15d57 100644 --- a/ABACUS.develop/source/src_pw/atom_pseudo.h +++ b/ABACUS.develop/source/src_pw/atom_pseudo.h @@ -1,28 +1,21 @@ -//========================================================== -// AUTHOR : mohan -// DATE : 2008-11-08 -//========================================================== #ifndef ATOM_PSEUDO_H #define ATOM_PSEUDO_H #include "tools.h" -#include "pseudo_us.h" +#include "pseudo_nc.h" using namespace std; -//========================================================== -// CLASS : -// NAME : Atom_pseudo -//========================================================== -class Atom_pseudo : public pseudo_us +class Atom_pseudo : public pseudo_nc { public: Atom_pseudo(); ~Atom_pseudo(); - Vector3 *mbl; //If this atom can move - string pseudo_fn;// File name of pseudopotentia + Vector3 *mbl; // whether the atoms can move or not + string pseudo_fn; // File name of pseudopotentials double mass; // the mass of atom + bool flag_empty_element = false; // whether is the empty element for bsse. Peize Lin add 2021.04.07 protected: @@ -30,7 +23,7 @@ class Atom_pseudo : public pseudo_us #ifdef __MPI void bcast_atom_pseudo(const int &na); - void bcast_atom_pseudo2(void); + void bcast_atom_pseudo2(void); // for upf201 #endif }; diff --git a/ABACUS.develop/source/src_pw/atom_spec.cpp b/ABACUS.develop/source/src_pw/atom_spec.cpp index 8d2f9e2036..7422d71653 100644 --- a/ABACUS.develop/source/src_pw/atom_spec.cpp +++ b/ABACUS.develop/source/src_pw/atom_spec.cpp @@ -127,6 +127,7 @@ void Atom::bcast_atom() Parallel_Common::bcast_int( stapos_wf ); Parallel_Common::bcast_string( label ); Parallel_Common::bcast_int( l_nchi, nwl+1); + Parallel_Common::bcast_bool( flag_empty_element ); if (MY_RANK!=0) { diff --git a/ABACUS.develop/source/src_pw/charge.cpp b/ABACUS.develop/source/src_pw/charge.cpp index 36981de51b..6494728ae1 100644 --- a/ABACUS.develop/source/src_pw/charge.cpp +++ b/ABACUS.develop/source/src_pw/charge.cpp @@ -21,6 +21,8 @@ #include "charge.h" #include "magnetism.h" #include "../src_parallel/parallel_grid.h" +#include "../src_global/math_integral.h" +#include Charge::Charge() { @@ -168,268 +170,257 @@ void Charge::renormalize_rho(void) // rho_at (read from pseudopotential files) // allocate work space (psic must already be allocated) //------------------------------------------------------- -void Charge::atomic_rho(const int spin_number_need, double** rho_in)const +void Charge::atomic_rho(const int spin_number_need, double** rho_in)const // Peize Lin refactor 2021.04.08 { TITLE("Charge","atomic_rho"); timer::tick("Charge","atomic_rho"); - assert(ucell.meshx>0); - double *rho1d = new double[ucell.meshx]; - - // one dimension of charge in G space. - double *rho_lgl= new double[ pw.nggm ]; - ZEROS(rho1d, ucell.meshx); - ZEROS(rho_lgl, pw.nggm); - - // use interpolation to get three dimension charge density. - ComplexMatrix rho_g3d( spin_number_need, pw.ngmc); - - - // check the start magnetization - int startmag_type = 1; - for(int it=0; itComplexMatrix { - for(int ia=0; iaint { - if(ucell.atoms[it].mag[ia]!=0.0) - { - startmag_type = 2; - break; - } - } - } - - if(NSPIN==4) - { - startmag_type = 1;//zhengdy-soc, type 2 is still wrong. - } - OUT(ofs_warning,"startmag_type",startmag_type); - - - for (int it = 0;it < ucell.ntype;it++) - { - Atom* atom = &ucell.atoms[it]; - - // mesh point of this element. - const int mesh = atom->msh; - - //---------------------------------------------------------- - // Here we check the electron number - //---------------------------------------------------------- - double* rhoatm = new double[mesh]; - for(int ir=0; irr[ir]*atom->r[ir]; - rhoatm[ir]=atom->rho_at[ir]/FOUR_PI/r2; - } - rhoatm[0] = pow( (rhoatm[2]/rhoatm[1]), 1./(atom->r[2]-atom->r[1]) );//zws add - rhoatm[0] = pow(rhoatm[0], atom->r[1]); - rhoatm[0] = rhoatm[1] / rhoatm[0]; - - double charge = 0.0; - Mathzone::Simpson_Integral(atom->msh,atom->rho_at,atom->rab,charge); + const Atom* const atom = &ucell.atoms[it]; - OUT(ofs_warning,"charge from rho_at",charge); - assert(charge!=0.0); - double scale=1.0; + if(!atom->flag_empty_element) // Peize Lin add for bsse 2021.04.07 + { + const std::vector rho_lgl = [&]()->std::vector + { + // one dimension of charge in G space. + std::vector rho_lgl(pw.nggm,0); - if(charge!=atom->zv) - { - OUT(ofs_warning,"charge should be",atom->zv); - scale = atom->zv/charge; - } + // mesh point of this element. + const int mesh = atom->msh; - for(int ir=0; irr[ir]*atom->r[ir]); - } + //---------------------------------------------------------- + // Here we check the electron number + //---------------------------------------------------------- + const std::vector rhoatm = [&]()->std::vector + { + std::vector rhoatm(mesh); + for(int ir=0; irr[ir]*atom->r[ir]; + rhoatm[ir]=atom->rho_at[ir]/FOUR_PI/r2; + } + rhoatm[0] = pow( (rhoatm[2]/rhoatm[1]), 1./(atom->r[2]-atom->r[1]) );//zws add + rhoatm[0] = pow(rhoatm[0], atom->r[1]); + rhoatm[0] = rhoatm[1] / rhoatm[0]; - //---------------------------------------------------------- - // Here we compute the G=0 term - //---------------------------------------------------------- - if (pw.gstart == 1) - { - for (int ir = 0;ir < mesh;ir++) - { -// rho1d [ir] = atom->rho_at[ir]; - rho1d[ir] = rhoatm[ir]; - } - Mathzone::Simpson_Integral(mesh, rho1d, atom->rab , rho_lgl[0]); - } + double charge = 0.0; + Integral::Simpson_Integral(atom->msh,atom->rho_at,atom->rab,charge); + OUT(ofs_warning,"charge from rho_at",charge); + assert(charge!=0.0 || charge==atom->zv); // Peize Lin add charge==atom->zv for bsse 2021.04.07 + double scale=1.0; + if(charge!=atom->zv) + { + OUT(ofs_warning,"charge should be",atom->zv); + scale = atom->zv/charge; + } - if (test_charge>0) cout<<"\n |G|=0 term done." <0 term - // But if in parallel case - // G=0 term only belong to 1 cpu. - // Other processors start from '0' - //---------------------------------------------------------- - for (int ig = pw.gstart; ig < pw.nggm ;ig++) - { - const double gx = sqrt(pw.ggs [ig]) * ucell.tpiba; - for (int ir = 0; ir < mesh;ir++) - { - if ( atom->r[ir] < 1.0e-8 ) - { - rho1d[ir] = rhoatm[ir]; - //rho1d[ir] = atom->rho_at[ir]; - } - else - { - const double gxx = gx * atom->r[ir]; - rho1d[ir] = rhoatm[ir] * sin(gxx) / gxx; - rho1d[ir] = rhoatm[ir] * sin(gxx) / gxx; - } - } - Mathzone::Simpson_Integral(mesh , rho1d, atom->rab , rho_lgl [ig]); - } - delete[] rhoatm; - - - if (test_charge>0) cout<<" |G|>0 term done." < swap = pw.strucFac(it, ig)* rho_lgl[pw.ig2ngg[ig]]; - //rho_g3d(0, ig) += swap * mag.nelup_percent(it); - //rho_g3d(1, ig) += swap * mag.neldw_percent(it); - const double up = 0.5 * ( 1 + mag.start_magnetization[it] / atom->zv ); - const double dw = 0.5 * ( 1 - mag.start_magnetization[it] / atom->zv ); - rho_g3d(0, ig) += swap * up; - rho_g3d(1, ig) += swap * dw; - } - } - // mohan add 2011-06-14 - else if(startmag_type==2) - { - complex swap = ZERO; - complex ci_tpi = NEG_IMAG_UNIT * TWO_PI; - for (int ia = 0; ia < atom->na; ia++) + for(int ir=0; irr[ir]*atom->r[ir]); + } + return rhoatm; + }(); + + assert(ucell.meshx>0); + vector rho1d(ucell.meshx); + //---------------------------------------------------------- + // Here we compute the G=0 term + //---------------------------------------------------------- + if (pw.gstart == 1) + { + for (int ir = 0;ir < mesh;ir++) + { + // rho1d [ir] = atom->rho_at[ir]; + rho1d[ir] = rhoatm[ir]; + } + Integral::Simpson_Integral(mesh, rho1d.data(), atom->rab, rho_lgl[0]); + } + if (test_charge>0) cout<<"\n |G|=0 term done." <0 term + // But if in parallel case + // G=0 term only belong to 1 cpu. + // Other processors start from '0' + //---------------------------------------------------------- + for (int ig = pw.gstart; ig < pw.nggm ;ig++) + { + const double gx = sqrt(pw.ggs [ig]) * ucell.tpiba; + for (int ir = 0; ir < mesh;ir++) + { + if ( atom->r[ir] < 1.0e-8 ) + { + rho1d[ir] = rhoatm[ir]; + //rho1d[ir] = atom->rho_at[ir]; + } + else + { + const double gxx = gx * atom->r[ir]; + rho1d[ir] = rhoatm[ir] * sin(gxx) / gxx; + rho1d[ir] = rhoatm[ir] * sin(gxx) / gxx; + } + } + Integral::Simpson_Integral(mesh, rho1d.data(), atom->rab, rho_lgl[ig]); + } + + if (test_charge>0) cout<<" |G|>0 term done." <mag[ia] ); - //const double dw = 0.5 * ( 1 - atom->mag[ia] ); - const double up = 0.5 * ( 1 + atom->mag[ia] / atom->zv ); - const double dw = 0.5 * ( 1 - atom->mag[ia] / atom->zv ); - //cout << " atom " << ia << " up=" << up << " dw=" << dw << endl; - - for (int ig = 0; ig < pw.ngmc ; ig++) + for (int ig=0; ig< pw.ngmc ;ig++) { - const double Gtau = - pw.gcar[ig].x * atom->tau[ia].x - + pw.gcar[ig].y * atom->tau[ia].y - + pw.gcar[ig].z * atom->tau[ia].z; - - swap = exp(ci_tpi * Gtau) * rho_lgl[pw.ig2ngg[ig]]; - - rho_g3d(0, ig) += swap * up; - rho_g3d(1, ig) += swap * dw; + rho_g3d(0, ig) += pw.strucFac(it, ig) * rho_lgl[ pw.ig2ngg[ig] ]; } } - } - } - else if(spin_number_need==4) - { - //noncolinear case - if(startmag_type == 1) - { - for (int ig = 0; ig < pw.ngmc ; ig++) + // mohan add 2011-06-14, initialize the charge density according to each atom + else if(spin_number_need==2) { - const complex swap = pw.strucFac(it, ig)* rho_lgl[pw.ig2ngg[ig]]; - rho_g3d(0, ig) += swap ; - if(DOMAG) + if(startmag_type==1) { - rho_g3d(1, ig) += swap * (mag.start_magnetization[it] / atom->zv) - * sin(soc.angle1[it]) * cos(soc.angle2[it]); - rho_g3d(2, ig) += swap * (mag.start_magnetization[it] / atom->zv) - * sin(soc.angle1[it]) * sin(soc.angle2[it]); - rho_g3d(3, ig) += swap * (mag.start_magnetization[it] / atom->zv) - * cos(soc.angle1[it]); + for (int ig = 0; ig < pw.ngmc ; ig++) + { + const complex swap = pw.strucFac(it, ig)* rho_lgl[pw.ig2ngg[ig]]; + //rho_g3d(0, ig) += swap * mag.nelup_percent(it); + //rho_g3d(1, ig) += swap * mag.neldw_percent(it); + const double up = 0.5 * ( 1 + mag.start_magnetization[it] / atom->zv ); + const double dw = 0.5 * ( 1 - mag.start_magnetization[it] / atom->zv ); + rho_g3d(0, ig) += swap * up; + rho_g3d(1, ig) += swap * dw; + } } - else if(DOMAG_Z) + // mohan add 2011-06-14 + else if(startmag_type==2) { - //rho_g3d(3, ig) += swap * mag.start_magnetization[it]; - rho_g3d(3, ig) += swap * (mag.start_magnetization[it] / atom->zv); + complex swap = ZERO; + complex ci_tpi = NEG_IMAG_UNIT * TWO_PI; + for (int ia = 0; ia < atom->na; ia++) + { + //const double up = 0.5 * ( 1 + atom->mag[ia] ); + //const double dw = 0.5 * ( 1 - atom->mag[ia] ); + const double up = 0.5 * ( 1 + atom->mag[ia] / atom->zv ); + const double dw = 0.5 * ( 1 - atom->mag[ia] / atom->zv ); + //cout << " atom " << ia << " up=" << up << " dw=" << dw << endl; + + for (int ig = 0; ig < pw.ngmc ; ig++) + { + const double Gtau = + pw.gcar[ig].x * atom->tau[ia].x + + pw.gcar[ig].y * atom->tau[ia].y + + pw.gcar[ig].z * atom->tau[ia].z; + + swap = exp(ci_tpi * Gtau) * rho_lgl[pw.ig2ngg[ig]]; + + rho_g3d(0, ig) += swap * up; + rho_g3d(1, ig) += swap * dw; + } + } } } - } - else if(startmag_type == 2) - {//zdy-warning-not-available - complex swap = ZERO; - complex ci_tpi = NEG_IMAG_UNIT * TWO_PI; - for(int ia = 0;iana;ia++) + else if(spin_number_need==4) { - for (int ig = 0; ig < pw.ngmc ; ig++) + //noncolinear case + if(startmag_type == 1) { - const double Gtau = - pw.gcar[ig].x * atom->tau[ia].x - + pw.gcar[ig].y * atom->tau[ia].y - + pw.gcar[ig].z * atom->tau[ia].z; - - swap = exp(ci_tpi * Gtau) * rho_lgl[pw.ig2ngg[ig]]; - - rho_g3d(0, ig) += swap; - if(DOMAG) + for (int ig = 0; ig < pw.ngmc ; ig++) { - rho_g3d(1, ig) += swap * (atom->mag[ia] / atom->zv) + const complex swap = pw.strucFac(it, ig)* rho_lgl[pw.ig2ngg[ig]]; + rho_g3d(0, ig) += swap ; + if(DOMAG) + { + rho_g3d(1, ig) += swap * (mag.start_magnetization[it] / atom->zv) * sin(soc.angle1[it]) * cos(soc.angle2[it]); - rho_g3d(2, ig) += swap * (atom->mag[ia] / atom->zv) + rho_g3d(2, ig) += swap * (mag.start_magnetization[it] / atom->zv) * sin(soc.angle1[it]) * sin(soc.angle2[it]); - rho_g3d(3, ig) += swap * (atom->mag[ia] / atom->zv) + rho_g3d(3, ig) += swap * (mag.start_magnetization[it] / atom->zv) * cos(soc.angle1[it]); + } + else if(DOMAG_Z) + { + //rho_g3d(3, ig) += swap * mag.start_magnetization[it]; + rho_g3d(3, ig) += swap * (mag.start_magnetization[it] / atom->zv); + } } - else if(DOMAG_Z) + } + else if(startmag_type == 2) + {//zdy-warning-not-available + complex swap = ZERO; + complex ci_tpi = NEG_IMAG_UNIT * TWO_PI; + for(int ia = 0;iana;ia++) { - rho_g3d(3, ig) += swap * (atom->mag[ia] / atom->zv); + for (int ig = 0; ig < pw.ngmc ; ig++) + { + const double Gtau = + pw.gcar[ig].x * atom->tau[ia].x + + pw.gcar[ig].y * atom->tau[ia].y + + pw.gcar[ig].z * atom->tau[ia].z; + + swap = exp(ci_tpi * Gtau) * rho_lgl[pw.ig2ngg[ig]]; + + rho_g3d(0, ig) += swap; + if(DOMAG) + { + rho_g3d(1, ig) += swap * (atom->mag[ia] / atom->zv) + * sin(soc.angle1[it]) * cos(soc.angle2[it]); + rho_g3d(2, ig) += swap * (atom->mag[ia] / atom->zv) + * sin(soc.angle1[it]) * sin(soc.angle2[it]); + rho_g3d(3, ig) += swap * (atom->mag[ia] / atom->zv) + * cos(soc.angle1[it]); + } + else if(DOMAG_Z) + { + rho_g3d(3, ig) += swap * (atom->mag[ia] / atom->zv); + } + } } } } + else + { + WARNING_QUIT("Charge::spin_number_need"," Either 1 or 2 or 4, check SPIN number !"); + } } } - else - { - WARNING_QUIT("Charge::spin_number_need"," Either 1 or 2 or 4, check SPIN number !"); - } - } - - delete [] rho_lgl; - delete [] rho1d;; - + return rho_g3d; + }(); assert( spin_number_need > 0 ); - double* ne = new double[spin_number_need]; - ZEROS( ne, spin_number_need); + vector ne(spin_number_need); for (int is = 0; is < spin_number_need;is++) { UFFT.ToRealSpace( is, rho_g3d, rho_in[is]); for(int ir=0; irdelta_rho3 = new double*[NSPIN]; + // PLEASE update the following lines, because + // the pw.nrxx may not be initialized yet + // since Charge_Extra is a member of LOOP_ions + // you can move the initialization of the following + // arrays to somewhere else + // mohan add 2021-03-30 for(int is=0; ispos_next); + return; +} + +void Charge_Extra::update_istep(const int &step) +{ + this->istep = step; + return; +} + +void Charge_Extra::update_all_pos(const UnitCell_pseudo& ucell) +{ + const int total_freedom = ucell.nat * 3; + for(int i=0;ipos_old2[i] = this->pos_old1[i]; + this->pos_old1[i] = this->pos_now[i]; + } + ucell.save_cartesian_position(this->pos_now); + return; +} diff --git a/ABACUS.develop/source/src_pw/charge_extra.h b/ABACUS.develop/source/src_pw/charge_extra.h index 67fffaaeb2..cd323f1514 100644 --- a/ABACUS.develop/source/src_pw/charge_extra.h +++ b/ABACUS.develop/source/src_pw/charge_extra.h @@ -1,5 +1,6 @@ #ifndef CHARGE_EXTRA_H #define CHARGE_EXTRA_H +#include "src_pw/unitcell_pseudo.h" using namespace std; @@ -17,6 +18,11 @@ class Charge_Extra void allocate_ions(void); void extrapolate_charge(void); + void save_pos_next(const UnitCell_pseudo& ucell); + void update_istep(const int &step); + void update_all_pos(const UnitCell_pseudo& ucell); + + private: // use "istep = ions.istep" int istep; diff --git a/ABACUS.develop/source/src_pw/dftd3_subroutine.f b/ABACUS.develop/source/src_pw/dftd3_subroutine.f deleted file mode 100644 index c78878c2d2..0000000000 --- a/ABACUS.develop/source/src_pw/dftd3_subroutine.f +++ /dev/null @@ -1,2719 +0,0 @@ - subroutine setr0ab(max_elem,autoang,r) - implicit none - integer max_elem,i,j,k - real*8 r(max_elem,max_elem),autoang - real*8 r0ab(4465) - r0ab( 1: 70)=(/ - . 2.1823, 1.8547, 1.7347, 2.9086, 2.5732, 3.4956, 2.3550 - ., 2.5095, 2.9802, 3.0982, 2.5141, 2.3917, 2.9977, 2.9484 - ., 3.2160, 2.4492, 2.2527, 3.1933, 3.0214, 2.9531, 2.9103 - ., 2.3667, 2.1328, 2.8784, 2.7660, 2.7776, 2.7063, 2.6225 - ., 2.1768, 2.0625, 2.6395, 2.6648, 2.6482, 2.5697, 2.4846 - ., 2.4817, 2.0646, 1.9891, 2.5086, 2.6908, 2.6233, 2.4770 - ., 2.3885, 2.3511, 2.2996, 1.9892, 1.9251, 2.4190, 2.5473 - ., 2.4994, 2.4091, 2.3176, 2.2571, 2.1946, 2.1374, 2.9898 - ., 2.6397, 3.6031, 3.1219, 3.7620, 3.2485, 2.9357, 2.7093 - ., 2.5781, 2.4839, 3.7082, 2.5129, 2.7321, 3.1052, 3.2962 - ./) - r0ab( 71: 140)=(/ - . 3.1331, 3.2000, 2.9586, 3.0822, 2.8582, 2.7120, 3.2570 - ., 3.4839, 2.8766, 2.7427, 3.2776, 3.2363, 3.5929, 3.2826 - ., 3.0911, 2.9369, 2.9030, 2.7789, 3.3921, 3.3970, 4.0106 - ., 2.8884, 2.6605, 3.7513, 3.1613, 3.3605, 3.3325, 3.0991 - ., 2.9297, 2.8674, 2.7571, 3.8129, 3.3266, 3.7105, 3.7917 - ., 2.8304, 2.5538, 3.3932, 3.1193, 3.1866, 3.1245, 3.0465 - ., 2.8727, 2.7664, 2.6926, 3.4608, 3.2984, 3.5142, 3.5418 - ., 3.5017, 2.6190, 2.4797, 3.1331, 3.0540, 3.0651, 2.9879 - ., 2.9054, 2.8805, 2.7330, 2.6331, 3.2096, 3.5668, 3.3684 - ., 3.3686, 3.3180, 3.3107, 2.4757, 2.4019, 2.9789, 3.1468 - ./) - r0ab( 141: 210)=(/ - . 2.9768, 2.8848, 2.7952, 2.7457, 2.6881, 2.5728, 3.0574 - ., 3.3264, 3.3562, 3.2529, 3.1916, 3.1523, 3.1046, 2.3725 - ., 2.3289, 2.8760, 2.9804, 2.9093, 2.8040, 2.7071, 2.6386 - ., 2.5720, 2.5139, 2.9517, 3.1606, 3.2085, 3.1692, 3.0982 - ., 3.0352, 2.9730, 2.9148, 3.2147, 2.8315, 3.8724, 3.4621 - ., 3.8823, 3.3760, 3.0746, 2.8817, 2.7552, 2.6605, 3.9740 - ., 3.6192, 3.6569, 3.9586, 3.6188, 3.3917, 3.2479, 3.1434 - ., 4.2411, 2.7597, 3.0588, 3.3474, 3.6214, 3.4353, 3.4729 - ., 3.2487, 3.3200, 3.0914, 2.9403, 3.4972, 3.7993, 3.6773 - ., 3.8678, 3.5808, 3.8243, 3.5826, 3.4156, 3.8765, 4.1035 - ./) - r0ab( 211: 280)=(/ - . 2.7361, 2.9765, 3.2475, 3.5004, 3.4185, 3.4378, 3.2084 - ., 3.2787, 3.0604, 2.9187, 3.4037, 3.6759, 3.6586, 3.8327 - ., 3.5372, 3.7665, 3.5310, 3.3700, 3.7788, 3.9804, 3.8903 - ., 2.6832, 2.9060, 3.2613, 3.4359, 3.3538, 3.3860, 3.1550 - ., 3.2300, 3.0133, 2.8736, 3.4024, 3.6142, 3.5979, 3.5295 - ., 3.4834, 3.7140, 3.4782, 3.3170, 3.7434, 3.9623, 3.8181 - ., 3.7642, 2.6379, 2.8494, 3.1840, 3.4225, 3.2771, 3.3401 - ., 3.1072, 3.1885, 2.9714, 2.8319, 3.3315, 3.5979, 3.5256 - ., 3.4980, 3.4376, 3.6714, 3.4346, 3.2723, 3.6859, 3.8985 - ., 3.7918, 3.7372, 3.7211, 2.9230, 2.6223, 3.4161, 2.8999 - ./) - r0ab( 281: 350)=(/ - . 3.0557, 3.3308, 3.0555, 2.8508, 2.7385, 2.6640, 3.5263 - ., 3.0277, 3.2990, 3.7721, 3.5017, 3.2751, 3.1368, 3.0435 - ., 3.7873, 3.2858, 3.2140, 3.1727, 3.2178, 3.4414, 2.5490 - ., 2.7623, 3.0991, 3.3252, 3.1836, 3.2428, 3.0259, 3.1225 - ., 2.9032, 2.7621, 3.2490, 3.5110, 3.4429, 3.3845, 3.3574 - ., 3.6045, 3.3658, 3.2013, 3.6110, 3.8241, 3.7090, 3.6496 - ., 3.6333, 3.0896, 3.5462, 2.4926, 2.7136, 3.0693, 3.2699 - ., 3.1272, 3.1893, 2.9658, 3.0972, 2.8778, 2.7358, 3.2206 - ., 3.4566, 3.3896, 3.3257, 3.2946, 3.5693, 3.3312, 3.1670 - ., 3.5805, 3.7711, 3.6536, 3.5927, 3.5775, 3.0411, 3.4885 - ./) - r0ab( 351: 420)=(/ - . 3.4421, 2.4667, 2.6709, 3.0575, 3.2357, 3.0908, 3.1537 - ., 2.9235, 3.0669, 2.8476, 2.7054, 3.2064, 3.4519, 3.3593 - ., 3.2921, 3.2577, 3.2161, 3.2982, 3.1339, 3.5606, 3.7582 - ., 3.6432, 3.5833, 3.5691, 3.0161, 3.4812, 3.4339, 3.4327 - ., 2.4515, 2.6338, 3.0511, 3.2229, 3.0630, 3.1265, 2.8909 - ., 3.0253, 2.8184, 2.6764, 3.1968, 3.4114, 3.3492, 3.2691 - ., 3.2320, 3.1786, 3.2680, 3.1036, 3.5453, 3.7259, 3.6090 - ., 3.5473, 3.5327, 3.0018, 3.4413, 3.3907, 3.3593, 3.3462 - ., 2.4413, 2.6006, 3.0540, 3.1987, 3.0490, 3.1058, 2.8643 - ., 2.9948, 2.7908, 2.6491, 3.1950, 3.3922, 3.3316, 3.2585 - ./) - r0ab( 421: 490)=(/ - . 3.2136, 3.1516, 3.2364, 3.0752, 3.5368, 3.7117, 3.5941 - ., 3.5313, 3.5164, 2.9962, 3.4225, 3.3699, 3.3370, 3.3234 - ., 3.3008, 2.4318, 2.5729, 3.0416, 3.1639, 3.0196, 3.0843 - ., 2.8413, 2.7436, 2.7608, 2.6271, 3.1811, 3.3591, 3.3045 - ., 3.2349, 3.1942, 3.1291, 3.2111, 3.0534, 3.5189, 3.6809 - ., 3.5635, 3.5001, 3.4854, 2.9857, 3.3897, 3.3363, 3.3027 - ., 3.2890, 3.2655, 3.2309, 2.8502, 2.6934, 3.2467, 3.1921 - ., 3.5663, 3.2541, 3.0571, 2.9048, 2.8657, 2.7438, 3.3547 - ., 3.3510, 3.9837, 3.6871, 3.4862, 3.3389, 3.2413, 3.1708 - ., 3.6096, 3.6280, 3.6860, 3.5568, 3.4836, 3.2868, 3.3994 - ./) - r0ab( 491: 560)=(/ - . 3.3476, 3.3170, 3.2950, 3.2874, 3.2606, 3.9579, 2.9226 - ., 2.6838, 3.7867, 3.1732, 3.3872, 3.3643, 3.1267, 2.9541 - ., 2.8505, 2.7781, 3.8475, 3.3336, 3.7359, 3.8266, 3.5733 - ., 3.3959, 3.2775, 3.1915, 3.9878, 3.8816, 3.5810, 3.5364 - ., 3.5060, 3.8097, 3.3925, 3.3348, 3.3019, 3.2796, 3.2662 - ., 3.2464, 3.7136, 3.8619, 2.9140, 2.6271, 3.4771, 3.1774 - ., 3.2560, 3.1970, 3.1207, 2.9406, 2.8322, 2.7571, 3.5455 - ., 3.3514, 3.5837, 3.6177, 3.5816, 3.3902, 3.2604, 3.1652 - ., 3.7037, 3.6283, 3.5858, 3.5330, 3.4884, 3.5789, 3.4094 - ., 3.3473, 3.3118, 3.2876, 3.2707, 3.2521, 3.5570, 3.6496 - ./) - r0ab( 561: 630)=(/ - . 3.6625, 2.7300, 2.5870, 3.2471, 3.1487, 3.1667, 3.0914 - ., 3.0107, 2.9812, 2.8300, 2.7284, 3.3259, 3.3182, 3.4707 - ., 3.4748, 3.4279, 3.4182, 3.2547, 3.1353, 3.5116, 3.9432 - ., 3.8828, 3.8303, 3.7880, 3.3760, 3.7218, 3.3408, 3.3059 - ., 3.2698, 3.2446, 3.2229, 3.4422, 3.5023, 3.5009, 3.5268 - ., 2.6026, 2.5355, 3.1129, 3.2863, 3.1029, 3.0108, 2.9227 - ., 2.8694, 2.8109, 2.6929, 3.1958, 3.4670, 3.4018, 3.3805 - ., 3.3218, 3.2815, 3.2346, 3.0994, 3.3937, 3.7266, 3.6697 - ., 3.6164, 3.5730, 3.2522, 3.5051, 3.4686, 3.4355, 3.4084 - ., 3.3748, 3.3496, 3.3692, 3.4052, 3.3910, 3.3849, 3.3662 - ./) - r0ab( 631: 700)=(/ - . 2.5087, 2.4814, 3.0239, 3.1312, 3.0535, 2.9457, 2.8496 - ., 2.7780, 2.7828, 2.6532, 3.1063, 3.3143, 3.3549, 3.3120 - ., 3.2421, 3.1787, 3.1176, 3.0613, 3.3082, 3.5755, 3.5222 - ., 3.4678, 3.4231, 3.1684, 3.3528, 3.3162, 3.2827, 3.2527 - ., 3.2308, 3.2029, 3.3173, 3.3343, 3.3092, 3.2795, 3.2452 - ., 3.2096, 3.2893, 2.8991, 4.0388, 3.6100, 3.9388, 3.4475 - ., 3.1590, 2.9812, 2.8586, 2.7683, 4.1428, 3.7911, 3.8225 - ., 4.0372, 3.7059, 3.4935, 3.3529, 3.2492, 4.4352, 4.0826 - ., 3.9733, 3.9254, 3.8646, 3.9315, 3.7837, 3.7465, 3.7211 - ., 3.7012, 3.6893, 3.6676, 3.7736, 4.0660, 3.7926, 3.6158 - ./) - r0ab( 701: 770)=(/ - . 3.5017, 3.4166, 4.6176, 2.8786, 3.1658, 3.5823, 3.7689 - ., 3.5762, 3.5789, 3.3552, 3.4004, 3.1722, 3.0212, 3.7241 - ., 3.9604, 3.8500, 3.9844, 3.7035, 3.9161, 3.6751, 3.5075 - ., 4.1151, 4.2877, 4.1579, 4.1247, 4.0617, 3.4874, 3.9848 - ., 3.9280, 3.9079, 3.8751, 3.8604, 3.8277, 3.8002, 3.9981 - ., 3.7544, 4.0371, 3.8225, 3.6718, 4.3092, 4.4764, 2.8997 - ., 3.0953, 3.4524, 3.6107, 3.6062, 3.5783, 3.3463, 3.3855 - ., 3.1746, 3.0381, 3.6019, 3.7938, 3.8697, 3.9781, 3.6877 - ., 3.8736, 3.6451, 3.4890, 3.9858, 4.1179, 4.0430, 3.9563 - ., 3.9182, 3.4002, 3.8310, 3.7716, 3.7543, 3.7203, 3.7053 - ./) - r0ab( 771: 840)=(/ - . 3.6742, 3.8318, 3.7631, 3.7392, 3.9892, 3.7832, 3.6406 - ., 4.1701, 4.3016, 4.2196, 2.8535, 3.0167, 3.3978, 3.5363 - ., 3.5393, 3.5301, 3.2960, 3.3352, 3.1287, 2.9967, 3.6659 - ., 3.7239, 3.8070, 3.7165, 3.6368, 3.8162, 3.5885, 3.4336 - ., 3.9829, 4.0529, 3.9584, 3.9025, 3.8607, 3.3673, 3.7658 - ., 3.7035, 3.6866, 3.6504, 3.6339, 3.6024, 3.7708, 3.7283 - ., 3.6896, 3.9315, 3.7250, 3.5819, 4.1457, 4.2280, 4.1130 - ., 4.0597, 3.0905, 2.7998, 3.6448, 3.0739, 3.2996, 3.5262 - ., 3.2559, 3.0518, 2.9394, 2.8658, 3.7514, 3.2295, 3.5643 - ., 3.7808, 3.6931, 3.4723, 3.3357, 3.2429, 4.0280, 3.5589 - ./) - r0ab( 841: 910)=(/ - . 3.4636, 3.4994, 3.4309, 3.6177, 3.2946, 3.2376, 3.2050 - ., 3.1847, 3.1715, 3.1599, 3.5555, 3.8111, 3.7693, 3.5718 - ., 3.4498, 3.3662, 4.1608, 3.7417, 3.6536, 3.6154, 3.8596 - ., 3.0301, 2.7312, 3.5821, 3.0473, 3.2137, 3.4679, 3.1975 - ., 2.9969, 2.8847, 2.8110, 3.6931, 3.2076, 3.4943, 3.5956 - ., 3.6379, 3.4190, 3.2808, 3.1860, 3.9850, 3.5105, 3.4330 - ., 3.3797, 3.4155, 3.6033, 3.2737, 3.2145, 3.1807, 3.1596 - ., 3.1461, 3.1337, 3.4812, 3.6251, 3.7152, 3.5201, 3.3966 - ., 3.3107, 4.1128, 3.6899, 3.6082, 3.5604, 3.7834, 3.7543 - ., 2.9189, 2.6777, 3.4925, 2.9648, 3.1216, 3.2940, 3.0975 - ./) - r0ab( 911: 980)=(/ - . 2.9757, 2.8493, 2.7638, 3.6085, 3.1214, 3.4006, 3.4793 - ., 3.5147, 3.3806, 3.2356, 3.1335, 3.9144, 3.4183, 3.3369 - ., 3.2803, 3.2679, 3.4871, 3.1714, 3.1521, 3.1101, 3.0843 - ., 3.0670, 3.0539, 3.3890, 3.5086, 3.5895, 3.4783, 3.3484 - ., 3.2559, 4.0422, 3.5967, 3.5113, 3.4576, 3.6594, 3.6313 - ., 3.5690, 2.8578, 2.6334, 3.4673, 2.9245, 3.0732, 3.2435 - ., 3.0338, 2.9462, 2.8143, 2.7240, 3.5832, 3.0789, 3.3617 - ., 3.4246, 3.4505, 3.3443, 3.1964, 3.0913, 3.8921, 3.3713 - ., 3.2873, 3.2281, 3.2165, 3.4386, 3.1164, 3.1220, 3.0761 - ., 3.0480, 3.0295, 3.0155, 3.3495, 3.4543, 3.5260, 3.4413 - ./) - r0ab( 981:1050)=(/ - . 3.3085, 3.2134, 4.0170, 3.5464, 3.4587, 3.4006, 3.6027 - ., 3.5730, 3.4945, 3.4623, 2.8240, 2.5960, 3.4635, 2.9032 - ., 3.0431, 3.2115, 2.9892, 2.9148, 2.7801, 2.6873, 3.5776 - ., 3.0568, 3.3433, 3.3949, 3.4132, 3.3116, 3.1616, 3.0548 - ., 3.8859, 3.3719, 3.2917, 3.2345, 3.2274, 3.4171, 3.1293 - ., 3.0567, 3.0565, 3.0274, 3.0087, 2.9939, 3.3293, 3.4249 - ., 3.4902, 3.4091, 3.2744, 3.1776, 4.0078, 3.5374, 3.4537 - ., 3.3956, 3.5747, 3.5430, 3.4522, 3.4160, 3.3975, 2.8004 - ., 2.5621, 3.4617, 2.9154, 3.0203, 3.1875, 2.9548, 2.8038 - ., 2.7472, 2.6530, 3.5736, 3.0584, 3.3304, 3.3748, 3.3871 - ./) - r0ab(1051:1120)=(/ - . 3.2028, 3.1296, 3.0214, 3.8796, 3.3337, 3.2492, 3.1883 - ., 3.1802, 3.4050, 3.0756, 3.0478, 3.0322, 3.0323, 3.0163 - ., 3.0019, 3.3145, 3.4050, 3.4656, 3.3021, 3.2433, 3.1453 - ., 3.9991, 3.5017, 3.4141, 3.3520, 3.5583, 3.5251, 3.4243 - ., 3.3851, 3.3662, 3.3525, 2.7846, 2.5324, 3.4652, 2.8759 - ., 3.0051, 3.1692, 2.9273, 2.7615, 2.7164, 2.6212, 3.5744 - ., 3.0275, 3.3249, 3.3627, 3.3686, 3.1669, 3.0584, 2.9915 - ., 3.8773, 3.3099, 3.2231, 3.1600, 3.1520, 3.4023, 3.0426 - ., 3.0099, 2.9920, 2.9809, 2.9800, 2.9646, 3.3068, 3.3930 - ., 3.4486, 3.2682, 3.1729, 3.1168, 3.9952, 3.4796, 3.3901 - ./) - r0ab(1121:1190)=(/ - . 3.3255, 3.5530, 3.5183, 3.4097, 3.3683, 3.3492, 3.3360 - ., 3.3308, 2.5424, 2.6601, 3.2555, 3.2807, 3.1384, 3.1737 - ., 2.9397, 2.8429, 2.8492, 2.7225, 3.3875, 3.4910, 3.4520 - ., 3.3608, 3.3036, 3.2345, 3.2999, 3.1487, 3.7409, 3.8392 - ., 3.7148, 3.6439, 3.6182, 3.1753, 3.5210, 3.4639, 3.4265 - ., 3.4075, 3.3828, 3.3474, 3.4071, 3.3754, 3.3646, 3.3308 - ., 3.4393, 3.2993, 3.8768, 3.9891, 3.8310, 3.7483, 3.3417 - ., 3.3019, 3.2250, 3.1832, 3.1578, 3.1564, 3.1224, 3.4620 - ., 2.9743, 2.8058, 3.4830, 3.3474, 3.6863, 3.3617, 3.1608 - ., 3.0069, 2.9640, 2.8427, 3.5885, 3.5219, 4.1314, 3.8120 - ./) - r0ab(1191:1260)=(/ - . 3.6015, 3.4502, 3.3498, 3.2777, 3.8635, 3.8232, 3.8486 - ., 3.7215, 3.6487, 3.4724, 3.5627, 3.5087, 3.4757, 3.4517 - ., 3.4423, 3.4139, 4.1028, 3.8388, 3.6745, 3.5562, 3.4806 - ., 3.4272, 4.0182, 3.9991, 4.0007, 3.9282, 3.7238, 3.6498 - ., 3.5605, 3.5211, 3.5009, 3.4859, 3.4785, 3.5621, 4.2623 - ., 3.0775, 2.8275, 4.0181, 3.3385, 3.5379, 3.5036, 3.2589 - ., 3.0804, 3.0094, 2.9003, 4.0869, 3.5088, 3.9105, 3.9833 - ., 3.7176, 3.5323, 3.4102, 3.3227, 4.2702, 4.0888, 3.7560 - ., 3.7687, 3.6681, 3.6405, 3.5569, 3.4990, 3.4659, 3.4433 - ., 3.4330, 3.4092, 3.8867, 4.0190, 3.7961, 3.6412, 3.5405 - ./) - r0ab(1261:1330)=(/ - . 3.4681, 4.3538, 4.2136, 3.9381, 3.8912, 3.9681, 3.7909 - ., 3.6774, 3.6262, 3.5999, 3.5823, 3.5727, 3.5419, 4.0245 - ., 4.1874, 3.0893, 2.7917, 3.7262, 3.3518, 3.4241, 3.5433 - ., 3.2773, 3.0890, 2.9775, 2.9010, 3.8048, 3.5362, 3.7746 - ., 3.7911, 3.7511, 3.5495, 3.4149, 3.3177, 4.0129, 3.8370 - ., 3.7739, 3.7125, 3.7152, 3.7701, 3.5813, 3.5187, 3.4835 - ., 3.4595, 3.4439, 3.4242, 3.7476, 3.8239, 3.8346, 3.6627 - ., 3.5479, 3.4639, 4.1026, 3.9733, 3.9292, 3.8667, 3.9513 - ., 3.8959, 3.7698, 3.7089, 3.6765, 3.6548, 3.6409, 3.5398 - ., 3.8759, 3.9804, 4.0150, 2.9091, 2.7638, 3.5066, 3.3377 - ./) - r0ab(1331:1400)=(/ - . 3.3481, 3.2633, 3.1810, 3.1428, 2.9872, 2.8837, 3.5929 - ., 3.5183, 3.6729, 3.6596, 3.6082, 3.5927, 3.4224, 3.2997 - ., 3.8190, 4.1865, 4.1114, 4.0540, 3.6325, 3.5697, 3.5561 - ., 3.5259, 3.4901, 3.4552, 3.4315, 3.4091, 3.6438, 3.6879 - ., 3.6832, 3.7043, 3.5557, 3.4466, 3.9203, 4.2919, 4.2196 - ., 4.1542, 3.7573, 3.7039, 3.6546, 3.6151, 3.5293, 3.4849 - ., 3.4552, 3.5192, 3.7673, 3.8359, 3.8525, 3.8901, 2.7806 - ., 2.7209, 3.3812, 3.4958, 3.2913, 3.1888, 3.0990, 3.0394 - ., 2.9789, 2.8582, 3.4716, 3.6883, 3.6105, 3.5704, 3.5059 - ., 3.4619, 3.4138, 3.2742, 3.7080, 3.9773, 3.9010, 3.8409 - ./) - r0ab(1401:1470)=(/ - . 3.7944, 3.4465, 3.7235, 3.6808, 3.6453, 3.6168, 3.5844 - ., 3.5576, 3.5772, 3.5959, 3.5768, 3.5678, 3.5486, 3.4228 - ., 3.8107, 4.0866, 4.0169, 3.9476, 3.6358, 3.5800, 3.5260 - ., 3.4838, 3.4501, 3.4204, 3.3553, 3.6487, 3.6973, 3.7398 - ., 3.7405, 3.7459, 3.7380, 2.6848, 2.6740, 3.2925, 3.3386 - ., 3.2473, 3.1284, 3.0301, 2.9531, 2.9602, 2.8272, 3.3830 - ., 3.5358, 3.5672, 3.5049, 3.4284, 3.3621, 3.3001, 3.2451 - ., 3.6209, 3.8299, 3.7543, 3.6920, 3.6436, 3.3598, 3.5701 - ., 3.5266, 3.4904, 3.4590, 3.4364, 3.4077, 3.5287, 3.5280 - ., 3.4969, 3.4650, 3.4304, 3.3963, 3.7229, 3.9402, 3.8753 - ./) - r0ab(1471:1540)=(/ - . 3.8035, 3.5499, 3.4913, 3.4319, 3.3873, 3.3520, 3.3209 - ., 3.2948, 3.5052, 3.6465, 3.6696, 3.6577, 3.6388, 3.6142 - ., 3.5889, 3.3968, 3.0122, 4.2241, 3.7887, 4.0049, 3.5384 - ., 3.2698, 3.1083, 2.9917, 2.9057, 4.3340, 3.9900, 4.6588 - ., 4.1278, 3.8125, 3.6189, 3.4851, 3.3859, 4.6531, 4.3134 - ., 4.2258, 4.1309, 4.0692, 4.0944, 3.9850, 3.9416, 3.9112 - ., 3.8873, 3.8736, 3.8473, 4.6027, 4.1538, 3.8994, 3.7419 - ., 3.6356, 3.5548, 4.8353, 4.5413, 4.3891, 4.3416, 4.3243 - ., 4.2753, 4.2053, 4.1790, 4.1685, 4.1585, 4.1536, 4.0579 - ., 4.1980, 4.4564, 4.2192, 4.0528, 3.9489, 3.8642, 5.0567 - ./) - r0ab(1541:1610)=(/ - . 3.0630, 3.3271, 4.0432, 4.0046, 4.1555, 3.7426, 3.5130 - ., 3.5174, 3.2884, 3.1378, 4.1894, 4.2321, 4.1725, 4.1833 - ., 3.8929, 4.0544, 3.8118, 3.6414, 4.6373, 4.6268, 4.4750 - ., 4.4134, 4.3458, 3.8582, 4.2583, 4.1898, 4.1562, 4.1191 - ., 4.1069, 4.0639, 4.1257, 4.1974, 3.9532, 4.1794, 3.9660 - ., 3.8130, 4.8160, 4.8272, 4.6294, 4.5840, 4.0770, 4.0088 - ., 3.9103, 3.8536, 3.8324, 3.7995, 3.7826, 4.2294, 4.3380 - ., 4.4352, 4.1933, 4.4580, 4.2554, 4.1072, 5.0454, 5.1814 - ., 3.0632, 3.2662, 3.6432, 3.8088, 3.7910, 3.7381, 3.5093 - ., 3.5155, 3.3047, 3.1681, 3.7871, 3.9924, 4.0637, 4.1382 - ./) - r0ab(1611:1680)=(/ - . 3.8591, 4.0164, 3.7878, 3.6316, 4.1741, 4.3166, 4.2395 - ., 4.1831, 4.1107, 3.5857, 4.0270, 3.9676, 3.9463, 3.9150 - ., 3.9021, 3.8708, 4.0240, 4.1551, 3.9108, 4.1337, 3.9289 - ., 3.7873, 4.3666, 4.5080, 4.4232, 4.3155, 3.8461, 3.8007 - ., 3.6991, 3.6447, 3.6308, 3.5959, 3.5749, 4.0359, 4.3124 - ., 4.3539, 4.1122, 4.3772, 4.1785, 4.0386, 4.7004, 4.8604 - ., 4.6261, 2.9455, 3.2470, 3.6108, 3.8522, 3.6625, 3.6598 - ., 3.4411, 3.4660, 3.2415, 3.0944, 3.7514, 4.0397, 3.9231 - ., 4.0561, 3.7860, 3.9845, 3.7454, 3.5802, 4.1366, 4.3581 - ., 4.2351, 4.2011, 4.1402, 3.5381, 4.0653, 4.0093, 3.9883 - ./) - r0ab(1681:1750)=(/ - . 3.9570, 3.9429, 3.9112, 3.8728, 4.0682, 3.8351, 4.1054 - ., 3.8928, 3.7445, 4.3415, 4.5497, 4.3833, 4.3122, 3.8051 - ., 3.7583, 3.6622, 3.6108, 3.5971, 3.5628, 3.5408, 4.0780 - ., 4.0727, 4.2836, 4.0553, 4.3647, 4.1622, 4.0178, 4.5802 - ., 4.9125, 4.5861, 4.6201, 2.9244, 3.2241, 3.5848, 3.8293 - ., 3.6395, 3.6400, 3.4204, 3.4499, 3.2253, 3.0779, 3.7257 - ., 4.0170, 3.9003, 4.0372, 3.7653, 3.9672, 3.7283, 3.5630 - ., 4.1092, 4.3347, 4.2117, 4.1793, 4.1179, 3.5139, 4.0426 - ., 3.9867, 3.9661, 3.9345, 3.9200, 3.8883, 3.8498, 4.0496 - ., 3.8145, 4.0881, 3.8756, 3.7271, 4.3128, 4.5242, 4.3578 - ./) - r0ab(1751:1820)=(/ - . 4.2870, 3.7796, 3.7318, 3.6364, 3.5854, 3.5726, 3.5378 - ., 3.5155, 4.0527, 4.0478, 4.2630, 4.0322, 4.3449, 4.1421 - ., 3.9975, 4.5499, 4.8825, 4.5601, 4.5950, 4.5702, 2.9046 - ., 3.2044, 3.5621, 3.8078, 3.6185, 3.6220, 3.4019, 3.4359 - ., 3.2110, 3.0635, 3.7037, 3.9958, 3.8792, 4.0194, 3.7460 - ., 3.9517, 3.7128, 3.5474, 4.0872, 4.3138, 4.1906, 4.1593 - ., 4.0973, 3.4919, 4.0216, 3.9657, 3.9454, 3.9134, 3.8986 - ., 3.8669, 3.8289, 4.0323, 3.7954, 4.0725, 3.8598, 3.7113 - ., 4.2896, 4.5021, 4.3325, 4.2645, 3.7571, 3.7083, 3.6136 - ., 3.5628, 3.5507, 3.5155, 3.4929, 4.0297, 4.0234, 4.2442 - ./) - r0ab(1821:1890)=(/ - . 4.0112, 4.3274, 4.1240, 3.9793, 4.5257, 4.8568, 4.5353 - ., 4.5733, 4.5485, 4.5271, 2.8878, 3.1890, 3.5412, 3.7908 - ., 3.5974, 3.6078, 3.3871, 3.4243, 3.1992, 3.0513, 3.6831 - ., 3.9784, 3.8579, 4.0049, 3.7304, 3.9392, 3.7002, 3.5347 - ., 4.0657, 4.2955, 4.1705, 4.1424, 4.0800, 3.4717, 4.0043 - ., 3.9485, 3.9286, 3.8965, 3.8815, 3.8500, 3.8073, 4.0180 - ., 3.7796, 4.0598, 3.8470, 3.6983, 4.2678, 4.4830, 4.3132 - ., 4.2444, 3.7370, 3.6876, 3.5935, 3.5428, 3.5314, 3.4958 - ., 3.4730, 4.0117, 4.0043, 4.2287, 3.9939, 4.3134, 4.1096 - ., 3.9646, 4.5032, 4.8356, 4.5156, 4.5544, 4.5297, 4.5083 - ./) - r0ab(1891:1960)=(/ - . 4.4896, 2.8709, 3.1737, 3.5199, 3.7734, 3.5802, 3.5934 - ., 3.3724, 3.4128, 3.1877, 3.0396, 3.6624, 3.9608, 3.8397 - ., 3.9893, 3.7145, 3.9266, 3.6877, 3.5222, 4.0448, 4.2771 - ., 4.1523, 4.1247, 4.0626, 3.4530, 3.9866, 3.9310, 3.9115 - ., 3.8792, 3.8641, 3.8326, 3.7892, 4.0025, 3.7636, 4.0471 - ., 3.8343, 3.6854, 4.2464, 4.4635, 4.2939, 4.2252, 3.7169 - ., 3.6675, 3.5739, 3.5235, 3.5126, 3.4768, 3.4537, 3.9932 - ., 3.9854, 4.2123, 3.9765, 4.2992, 4.0951, 3.9500, 4.4811 - ., 4.8135, 4.4959, 4.5351, 4.5105, 4.4891, 4.4705, 4.4515 - ., 2.8568, 3.1608, 3.5050, 3.7598, 3.5665, 3.5803, 3.3601 - ./) - r0ab(1961:2030)=(/ - . 3.4031, 3.1779, 3.0296, 3.6479, 3.9471, 3.8262, 3.9773 - ., 3.7015, 3.9162, 3.6771, 3.5115, 4.0306, 4.2634, 4.1385 - ., 4.1116, 4.0489, 3.4366, 3.9732, 3.9176, 3.8983, 3.8659 - ., 3.8507, 3.8191, 3.7757, 3.9907, 3.7506, 4.0365, 3.8235 - ., 3.6745, 4.2314, 4.4490, 4.2792, 4.2105, 3.7003, 3.6510 - ., 3.5578, 3.5075, 3.4971, 3.4609, 3.4377, 3.9788, 3.9712 - ., 4.1997, 3.9624, 4.2877, 4.0831, 3.9378, 4.4655, 4.7974 - ., 4.4813, 4.5209, 4.4964, 4.4750, 4.4565, 4.4375, 4.4234 - ., 2.6798, 3.0151, 3.2586, 3.5292, 3.5391, 3.4902, 3.2887 - ., 3.3322, 3.1228, 2.9888, 3.4012, 3.7145, 3.7830, 3.6665 - ./) - r0ab(2031:2100)=(/ - . 3.5898, 3.8077, 3.5810, 3.4265, 3.7726, 4.0307, 3.9763 - ., 3.8890, 3.8489, 3.2706, 3.7595, 3.6984, 3.6772, 3.6428 - ., 3.6243, 3.5951, 3.7497, 3.6775, 3.6364, 3.9203, 3.7157 - ., 3.5746, 3.9494, 4.2076, 4.1563, 4.0508, 3.5329, 3.4780 - ., 3.3731, 3.3126, 3.2846, 3.2426, 3.2135, 3.7491, 3.9006 - ., 3.8332, 3.8029, 4.1436, 3.9407, 3.7998, 4.1663, 4.5309 - ., 4.3481, 4.2911, 4.2671, 4.2415, 4.2230, 4.2047, 4.1908 - ., 4.1243, 2.5189, 2.9703, 3.3063, 3.6235, 3.4517, 3.3989 - ., 3.2107, 3.2434, 3.0094, 2.8580, 3.4253, 3.8157, 3.7258 - ., 3.6132, 3.5297, 3.7566, 3.5095, 3.3368, 3.7890, 4.1298 - ./) - r0ab(2101:2170)=(/ - . 4.0190, 3.9573, 3.9237, 3.2677, 3.8480, 3.8157, 3.7656 - ., 3.7317, 3.7126, 3.6814, 3.6793, 3.6218, 3.5788, 3.8763 - ., 3.6572, 3.5022, 3.9737, 4.3255, 4.1828, 4.1158, 3.5078 - ., 3.4595, 3.3600, 3.3088, 3.2575, 3.2164, 3.1856, 3.8522 - ., 3.8665, 3.8075, 3.7772, 4.1391, 3.9296, 3.7772, 4.2134 - ., 4.7308, 4.3787, 4.3894, 4.3649, 4.3441, 4.3257, 4.3073 - ., 4.2941, 4.1252, 4.2427, 3.0481, 2.9584, 3.6919, 3.5990 - ., 3.8881, 3.4209, 3.1606, 3.1938, 2.9975, 2.8646, 3.8138 - ., 3.7935, 3.7081, 3.9155, 3.5910, 3.4808, 3.4886, 3.3397 - ., 4.1336, 4.1122, 3.9888, 3.9543, 3.8917, 3.5894, 3.8131 - ./) - r0ab(2171:2240)=(/ - . 3.7635, 3.7419, 3.7071, 3.6880, 3.6574, 3.6546, 3.9375 - ., 3.6579, 3.5870, 3.6361, 3.5039, 4.3149, 4.2978, 4.1321 - ., 4.1298, 3.8164, 3.7680, 3.7154, 3.6858, 3.6709, 3.6666 - ., 3.6517, 3.8174, 3.8608, 4.1805, 3.9102, 3.8394, 3.8968 - ., 3.7673, 4.5274, 4.6682, 4.3344, 4.3639, 4.3384, 4.3162 - ., 4.2972, 4.2779, 4.2636, 4.0253, 4.1168, 4.1541, 2.8136 - ., 3.0951, 3.4635, 3.6875, 3.4987, 3.5183, 3.2937, 3.3580 - ., 3.1325, 2.9832, 3.6078, 3.8757, 3.7616, 3.9222, 3.6370 - ., 3.8647, 3.6256, 3.4595, 3.9874, 4.1938, 4.0679, 4.0430 - ., 3.9781, 3.3886, 3.9008, 3.8463, 3.8288, 3.7950, 3.7790 - ./) - r0ab(2241:2310)=(/ - . 3.7472, 3.7117, 3.9371, 3.6873, 3.9846, 3.7709, 3.6210 - ., 4.1812, 4.3750, 4.2044, 4.1340, 3.6459, 3.5929, 3.5036 - ., 3.4577, 3.4528, 3.4146, 3.3904, 3.9014, 3.9031, 4.1443 - ., 3.8961, 4.2295, 4.0227, 3.8763, 4.4086, 4.7097, 4.4064 - ., 4.4488, 4.4243, 4.4029, 4.3842, 4.3655, 4.3514, 4.1162 - ., 4.2205, 4.1953, 4.2794, 2.8032, 3.0805, 3.4519, 3.6700 - ., 3.4827, 3.5050, 3.2799, 3.3482, 3.1233, 2.9747, 3.5971 - ., 3.8586, 3.7461, 3.9100, 3.6228, 3.8535, 3.6147, 3.4490 - ., 3.9764, 4.1773, 4.0511, 4.0270, 3.9614, 3.3754, 3.8836 - ., 3.8291, 3.8121, 3.7780, 3.7619, 3.7300, 3.6965, 3.9253 - ./) - r0ab(2311:2380)=(/ - . 3.6734, 3.9733, 3.7597, 3.6099, 4.1683, 4.3572, 4.1862 - ., 4.1153, 3.6312, 3.5772, 3.4881, 3.4429, 3.4395, 3.4009 - ., 3.3766, 3.8827, 3.8868, 4.1316, 3.8807, 4.2164, 4.0092 - ., 3.8627, 4.3936, 4.6871, 4.3882, 4.4316, 4.4073, 4.3858 - ., 4.3672, 4.3485, 4.3344, 4.0984, 4.2036, 4.1791, 4.2622 - ., 4.2450, 2.7967, 3.0689, 3.4445, 3.6581, 3.4717, 3.4951 - ., 3.2694, 3.3397, 3.1147, 2.9661, 3.5898, 3.8468, 3.7358 - ., 3.9014, 3.6129, 3.8443, 3.6054, 3.4396, 3.9683, 4.1656 - ., 4.0394, 4.0158, 3.9498, 3.3677, 3.8718, 3.8164, 3.8005 - ., 3.7662, 3.7500, 3.7181, 3.6863, 3.9170, 3.6637, 3.9641 - ./) - r0ab(2381:2450)=(/ - . 3.7503, 3.6004, 4.1590, 4.3448, 4.1739, 4.1029, 3.6224 - ., 3.5677, 3.4785, 3.4314, 3.4313, 3.3923, 3.3680, 3.8698 - ., 3.8758, 4.1229, 3.8704, 4.2063, 3.9987, 3.8519, 4.3832 - ., 4.6728, 4.3759, 4.4195, 4.3952, 4.3737, 4.3551, 4.3364 - ., 4.3223, 4.0861, 4.1911, 4.1676, 4.2501, 4.2329, 4.2208 - ., 2.7897, 3.0636, 3.4344, 3.6480, 3.4626, 3.4892, 3.2626 - ., 3.3344, 3.1088, 2.9597, 3.5804, 3.8359, 3.7251, 3.8940 - ., 3.6047, 3.8375, 3.5990, 3.4329, 3.9597, 4.1542, 4.0278 - ., 4.0048, 3.9390, 3.3571, 3.8608, 3.8056, 3.7899, 3.7560 - ., 3.7400, 3.7081, 3.6758, 3.9095, 3.6552, 3.9572, 3.7436 - ./) - r0ab(2451:2520)=(/ - . 3.5933, 4.1508, 4.3337, 4.1624, 4.0916, 3.6126, 3.5582 - ., 3.4684, 3.4212, 3.4207, 3.3829, 3.3586, 3.8604, 3.8658 - ., 4.1156, 3.8620, 4.1994, 3.9917, 3.8446, 4.3750, 4.6617 - ., 4.3644, 4.4083, 4.3840, 4.3625, 4.3439, 4.3253, 4.3112 - ., 4.0745, 4.1807, 4.1578, 4.2390, 4.2218, 4.2097, 4.1986 - ., 2.8395, 3.0081, 3.3171, 3.4878, 3.5360, 3.5145, 3.2809 - ., 3.3307, 3.1260, 2.9940, 3.4741, 3.6675, 3.7832, 3.6787 - ., 3.6156, 3.8041, 3.5813, 3.4301, 3.8480, 3.9849, 3.9314 - ., 3.8405, 3.8029, 3.2962, 3.7104, 3.6515, 3.6378, 3.6020 - ., 3.5849, 3.5550, 3.7494, 3.6893, 3.6666, 3.9170, 3.7150 - ./) - r0ab(2521:2590)=(/ - . 3.5760, 4.0268, 4.1596, 4.1107, 3.9995, 3.5574, 3.5103 - ., 3.4163, 3.3655, 3.3677, 3.3243, 3.2975, 3.7071, 3.9047 - ., 3.8514, 3.8422, 3.8022, 3.9323, 3.7932, 4.2343, 4.4583 - ., 4.3115, 4.2457, 4.2213, 4.1945, 4.1756, 4.1569, 4.1424 - ., 4.0620, 4.0494, 3.9953, 4.0694, 4.0516, 4.0396, 4.0280 - ., 4.0130, 2.9007, 2.9674, 3.8174, 3.5856, 3.6486, 3.5339 - ., 3.2832, 3.3154, 3.1144, 2.9866, 3.9618, 3.8430, 3.9980 - ., 3.8134, 3.6652, 3.7985, 3.5756, 3.4207, 4.4061, 4.2817 - ., 4.1477, 4.0616, 3.9979, 3.6492, 3.8833, 3.8027, 3.7660 - ., 3.7183, 3.6954, 3.6525, 3.9669, 3.8371, 3.7325, 3.9160 - ./) - r0ab(2591:2660)=(/ - . 3.7156, 3.5714, 4.6036, 4.4620, 4.3092, 4.2122, 3.8478 - ., 3.7572, 3.6597, 3.5969, 3.5575, 3.5386, 3.5153, 3.7818 - ., 4.1335, 4.0153, 3.9177, 3.8603, 3.9365, 3.7906, 4.7936 - ., 4.7410, 4.5461, 4.5662, 4.5340, 4.5059, 4.4832, 4.4604 - ., 4.4429, 4.2346, 4.4204, 4.3119, 4.3450, 4.3193, 4.3035 - ., 4.2933, 4.1582, 4.2450, 2.8559, 2.9050, 3.8325, 3.5442 - ., 3.5077, 3.4905, 3.2396, 3.2720, 3.0726, 2.9467, 3.9644 - ., 3.8050, 3.8981, 3.7762, 3.6216, 3.7531, 3.5297, 3.3742 - ., 4.3814, 4.2818, 4.1026, 4.0294, 3.9640, 3.6208, 3.8464 - ., 3.7648, 3.7281, 3.6790, 3.6542, 3.6117, 3.8650, 3.8010 - ./) - r0ab(2661:2730)=(/ - . 3.6894, 3.8713, 3.6699, 3.5244, 4.5151, 4.4517, 4.2538 - ., 4.1483, 3.8641, 3.7244, 3.6243, 3.5589, 3.5172, 3.4973 - ., 3.4715, 3.7340, 4.0316, 3.9958, 3.8687, 3.8115, 3.8862 - ., 3.7379, 4.7091, 4.7156, 4.5199, 4.5542, 4.5230, 4.4959 - ., 4.4750, 4.4529, 4.4361, 4.1774, 4.3774, 4.2963, 4.3406 - ., 4.3159, 4.3006, 4.2910, 4.1008, 4.1568, 4.0980, 2.8110 - ., 2.8520, 3.7480, 3.5105, 3.4346, 3.3461, 3.1971, 3.2326 - ., 3.0329, 2.9070, 3.8823, 3.7928, 3.8264, 3.7006, 3.5797 - ., 3.7141, 3.4894, 3.3326, 4.3048, 4.2217, 4.0786, 3.9900 - ., 3.9357, 3.6331, 3.8333, 3.7317, 3.6957, 3.6460, 3.6197 - ./) - r0ab(2731:2800)=(/ - . 3.5779, 3.7909, 3.7257, 3.6476, 3.5729, 3.6304, 3.4834 - ., 4.4368, 4.3921, 4.2207, 4.1133, 3.8067, 3.7421, 3.6140 - ., 3.5491, 3.5077, 3.4887, 3.4623, 3.6956, 3.9568, 3.8976 - ., 3.8240, 3.7684, 3.8451, 3.6949, 4.6318, 4.6559, 4.4533 - ., 4.4956, 4.4641, 4.4366, 4.4155, 4.3936, 4.3764, 4.1302 - ., 4.3398, 4.2283, 4.2796, 4.2547, 4.2391, 4.2296, 4.0699 - ., 4.1083, 4.0319, 3.9855, 2.7676, 2.8078, 3.6725, 3.4804 - ., 3.3775, 3.2411, 3.1581, 3.1983, 2.9973, 2.8705, 3.8070 - ., 3.7392, 3.7668, 3.6263, 3.5402, 3.6807, 3.4545, 3.2962 - ., 4.2283, 4.1698, 4.0240, 3.9341, 3.8711, 3.5489, 3.7798 - ./) - r0ab(2801:2870)=(/ - . 3.7000, 3.6654, 3.6154, 3.5882, 3.5472, 3.7289, 3.6510 - ., 3.6078, 3.5355, 3.5963, 3.4480, 4.3587, 4.3390, 4.1635 - ., 4.0536, 3.7193, 3.6529, 3.5512, 3.4837, 3.4400, 3.4191 - ., 3.3891, 3.6622, 3.8934, 3.8235, 3.7823, 3.7292, 3.8106 - ., 3.6589, 4.5535, 4.6013, 4.3961, 4.4423, 4.4109, 4.3835 - ., 4.3625, 4.3407, 4.3237, 4.0863, 4.2835, 4.1675, 4.2272 - ., 4.2025, 4.1869, 4.1774, 4.0126, 4.0460, 3.9815, 3.9340 - ., 3.8955, 2.6912, 2.7604, 3.6037, 3.4194, 3.3094, 3.1710 - ., 3.0862, 3.1789, 2.9738, 2.8427, 3.7378, 3.6742, 3.6928 - ., 3.5512, 3.4614, 3.4087, 3.4201, 3.2607, 4.1527, 4.0977 - ./) - r0ab(2871:2940)=(/ - . 3.9523, 3.8628, 3.8002, 3.4759, 3.7102, 3.6466, 3.6106 - ., 3.5580, 3.5282, 3.4878, 3.6547, 3.5763, 3.5289, 3.5086 - ., 3.5593, 3.4099, 4.2788, 4.2624, 4.0873, 3.9770, 3.6407 - ., 3.5743, 3.5178, 3.4753, 3.3931, 3.3694, 3.3339, 3.6002 - ., 3.8164, 3.7478, 3.7028, 3.6952, 3.7669, 3.6137, 4.4698 - ., 4.5488, 4.3168, 4.3646, 4.3338, 4.3067, 4.2860, 4.2645 - ., 4.2478, 4.0067, 4.2349, 4.0958, 4.1543, 4.1302, 4.1141 - ., 4.1048, 3.9410, 3.9595, 3.8941, 3.8465, 3.8089, 3.7490 - ., 2.7895, 2.5849, 3.6484, 3.0162, 3.1267, 3.2125, 3.0043 - ., 2.9572, 2.8197, 2.7261, 3.7701, 3.2446, 3.5239, 3.4696 - ./) - r0ab(2941:3010)=(/ - . 3.4261, 3.3508, 3.1968, 3.0848, 4.1496, 3.6598, 3.5111 - ., 3.4199, 3.3809, 3.5382, 3.2572, 3.2100, 3.1917, 3.1519 - ., 3.1198, 3.1005, 3.5071, 3.5086, 3.5073, 3.4509, 3.3120 - ., 3.2082, 4.2611, 3.8117, 3.6988, 3.5646, 3.6925, 3.6295 - ., 3.5383, 3.4910, 3.4625, 3.4233, 3.4007, 3.2329, 3.6723 - ., 3.6845, 3.6876, 3.6197, 3.4799, 3.3737, 4.4341, 4.0525 - ., 3.9011, 3.8945, 3.8635, 3.8368, 3.8153, 3.7936, 3.7758 - ., 3.4944, 3.4873, 3.9040, 3.7110, 3.6922, 3.6799, 3.6724 - ., 3.5622, 3.6081, 3.5426, 3.4922, 3.4498, 3.3984, 3.4456 - ., 2.7522, 2.5524, 3.5742, 2.9508, 3.0751, 3.0158, 2.9644 - ./) - r0ab(3011:3080)=(/ - . 2.8338, 2.7891, 2.6933, 3.6926, 3.1814, 3.4528, 3.4186 - ., 3.3836, 3.2213, 3.1626, 3.0507, 4.0548, 3.5312, 3.4244 - ., 3.3409, 3.2810, 3.4782, 3.1905, 3.1494, 3.1221, 3.1128 - ., 3.0853, 3.0384, 3.4366, 3.4562, 3.4638, 3.3211, 3.2762 - ., 3.1730, 4.1632, 3.6825, 3.5822, 3.4870, 3.6325, 3.5740 - ., 3.4733, 3.4247, 3.3969, 3.3764, 3.3525, 3.1984, 3.5989 - ., 3.6299, 3.6433, 3.4937, 3.4417, 3.3365, 4.3304, 3.9242 - ., 3.7793, 3.7623, 3.7327, 3.7071, 3.6860, 3.6650, 3.6476 - ., 3.3849, 3.3534, 3.8216, 3.5870, 3.5695, 3.5584, 3.5508 - ., 3.4856, 3.5523, 3.4934, 3.4464, 3.4055, 3.3551, 3.3888 - ./) - r0ab(3081:3150)=(/ - . 3.3525, 2.7202, 2.5183, 3.4947, 2.8731, 3.0198, 3.1457 - ., 2.9276, 2.7826, 2.7574, 2.6606, 3.6090, 3.0581, 3.3747 - ., 3.3677, 3.3450, 3.1651, 3.1259, 3.0147, 3.9498, 3.3857 - ., 3.2917, 3.2154, 3.1604, 3.4174, 3.0735, 3.0342, 3.0096 - ., 3.0136, 2.9855, 2.9680, 3.3604, 3.4037, 3.4243, 3.2633 - ., 3.1810, 3.1351, 4.0557, 3.5368, 3.4526, 3.3699, 3.5707 - ., 3.5184, 3.4085, 3.3595, 3.3333, 3.3143, 3.3041, 3.1094 - ., 3.5193, 3.5745, 3.6025, 3.4338, 3.3448, 3.2952, 4.2158 - ., 3.7802, 3.6431, 3.6129, 3.5853, 3.5610, 3.5406, 3.5204 - ., 3.5036, 3.2679, 3.2162, 3.7068, 3.4483, 3.4323, 3.4221 - ./) - r0ab(3151:3220)=(/ - . 3.4138, 3.3652, 3.4576, 3.4053, 3.3618, 3.3224, 3.2711 - ., 3.3326, 3.2950, 3.2564, 2.5315, 2.6104, 3.2734, 3.2299 - ., 3.1090, 2.9942, 2.9159, 2.8324, 2.8350, 2.7216, 3.3994 - ., 3.4475, 3.4354, 3.3438, 3.2807, 3.2169, 3.2677, 3.1296 - ., 3.7493, 3.8075, 3.6846, 3.6104, 3.5577, 3.2052, 3.4803 - ., 3.4236, 3.3845, 3.3640, 3.3365, 3.3010, 3.3938, 3.3624 - ., 3.3440, 3.3132, 3.4035, 3.2754, 3.8701, 3.9523, 3.8018 - ., 3.7149, 3.3673, 3.3199, 3.2483, 3.2069, 3.1793, 3.1558 - ., 3.1395, 3.4097, 3.5410, 3.5228, 3.5116, 3.4921, 3.4781 - ., 3.4690, 4.0420, 4.1759, 4.0078, 4.0450, 4.0189, 3.9952 - ./) - r0ab(3221:3290)=(/ - . 3.9770, 3.9583, 3.9434, 3.7217, 3.8228, 3.7826, 3.8640 - ., 3.8446, 3.8314, 3.8225, 3.6817, 3.7068, 3.6555, 3.6159 - ., 3.5831, 3.5257, 3.2133, 3.1689, 3.1196, 3.3599, 2.9852 - ., 2.7881, 3.5284, 3.3493, 3.6958, 3.3642, 3.1568, 3.0055 - ., 2.9558, 2.8393, 3.6287, 3.5283, 4.1511, 3.8259, 3.6066 - ., 3.4527, 3.3480, 3.2713, 3.9037, 3.8361, 3.8579, 3.7311 - ., 3.6575, 3.5176, 3.5693, 3.5157, 3.4814, 3.4559, 3.4445 - ., 3.4160, 4.1231, 3.8543, 3.6816, 3.5602, 3.4798, 3.4208 - ., 4.0542, 4.0139, 4.0165, 3.9412, 3.7698, 3.6915, 3.6043 - ., 3.5639, 3.5416, 3.5247, 3.5153, 3.5654, 4.2862, 4.0437 - ./) - r0ab(3291:3360)=(/ - . 3.8871, 3.7741, 3.6985, 3.6413, 4.2345, 4.3663, 4.3257 - ., 4.0869, 4.0612, 4.0364, 4.0170, 3.9978, 3.9834, 3.9137 - ., 3.8825, 3.8758, 3.9143, 3.8976, 3.8864, 3.8768, 3.9190 - ., 4.1613, 4.0566, 3.9784, 3.9116, 3.8326, 3.7122, 3.6378 - ., 3.5576, 3.5457, 4.3127, 3.1160, 2.8482, 4.0739, 3.3599 - ., 3.5698, 3.5366, 3.2854, 3.1039, 2.9953, 2.9192, 4.1432 - ., 3.5320, 3.9478, 4.0231, 3.7509, 3.5604, 3.4340, 3.3426 - ., 4.3328, 3.8288, 3.7822, 3.7909, 3.6907, 3.6864, 3.5793 - ., 3.5221, 3.4883, 3.4649, 3.4514, 3.4301, 3.9256, 4.0596 - ., 3.8307, 3.6702, 3.5651, 3.4884, 4.4182, 4.2516, 3.9687 - ./) - r0ab(3361:3430)=(/ - . 3.9186, 3.9485, 3.8370, 3.7255, 3.6744, 3.6476, 3.6295 - ., 3.6193, 3.5659, 4.0663, 4.2309, 4.0183, 3.8680, 3.7672 - ., 3.6923, 4.5240, 4.4834, 4.1570, 4.3204, 4.2993, 4.2804 - ., 4.2647, 4.2481, 4.2354, 3.8626, 3.8448, 4.2267, 4.1799 - ., 4.1670, 3.8738, 3.8643, 3.8796, 4.0575, 4.0354, 3.9365 - ., 3.8611, 3.7847, 3.7388, 3.6826, 3.6251, 3.5492, 4.0889 - ., 4.2764, 3.1416, 2.8325, 3.7735, 3.3787, 3.4632, 3.5923 - ., 3.3214, 3.1285, 3.0147, 2.9366, 3.8527, 3.5602, 3.8131 - ., 3.8349, 3.7995, 3.5919, 3.4539, 3.3540, 4.0654, 3.8603 - ., 3.7972, 3.7358, 3.7392, 3.8157, 3.6055, 3.5438, 3.5089 - ./) - r0ab(3431:3500)=(/ - . 3.4853, 3.4698, 3.4508, 3.7882, 3.8682, 3.8837, 3.7055 - ., 3.5870, 3.5000, 4.1573, 4.0005, 3.9568, 3.8936, 3.9990 - ., 3.9433, 3.8172, 3.7566, 3.7246, 3.7033, 3.6900, 3.5697 - ., 3.9183, 4.0262, 4.0659, 3.8969, 3.7809, 3.6949, 4.2765 - ., 4.2312, 4.1401, 4.0815, 4.0580, 4.0369, 4.0194, 4.0017 - ., 3.9874, 3.8312, 3.8120, 3.9454, 3.9210, 3.9055, 3.8951 - ., 3.8866, 3.8689, 3.9603, 3.9109, 3.9122, 3.8233, 3.7438 - ., 3.7436, 3.6981, 3.6555, 3.5452, 3.9327, 4.0658, 4.1175 - ., 2.9664, 2.8209, 3.5547, 3.3796, 3.3985, 3.3164, 3.2364 - ., 3.1956, 3.0370, 2.9313, 3.6425, 3.5565, 3.7209, 3.7108 - ./) - r0ab(3501:3570)=(/ - . 3.6639, 3.6484, 3.4745, 3.3492, 3.8755, 4.2457, 3.7758 - ., 3.7161, 3.6693, 3.6155, 3.5941, 3.5643, 3.5292, 3.4950 - ., 3.4720, 3.4503, 3.6936, 3.7392, 3.7388, 3.7602, 3.6078 - ., 3.4960, 3.9800, 4.3518, 4.2802, 3.8580, 3.8056, 3.7527 - ., 3.7019, 3.6615, 3.5768, 3.5330, 3.5038, 3.5639, 3.8192 - ., 3.8883, 3.9092, 3.9478, 3.7995, 3.6896, 4.1165, 4.5232 - ., 4.4357, 4.4226, 4.4031, 4.3860, 4.3721, 4.3580, 4.3466 - ., 4.2036, 4.2037, 3.8867, 4.2895, 4.2766, 4.2662, 4.2598 - ., 3.8408, 3.9169, 3.8681, 3.8250, 3.7855, 3.7501, 3.6753 - ., 3.5499, 3.4872, 3.5401, 3.8288, 3.9217, 3.9538, 4.0054 - ./) - r0ab(3571:3640)=(/ - . 2.8388, 2.7890, 3.4329, 3.5593, 3.3488, 3.2486, 3.1615 - ., 3.1000, 3.0394, 2.9165, 3.5267, 3.7479, 3.6650, 3.6263 - ., 3.5658, 3.5224, 3.4762, 3.3342, 3.7738, 4.0333, 3.9568 - ., 3.8975, 3.8521, 3.4929, 3.7830, 3.7409, 3.7062, 3.6786 - ., 3.6471, 3.6208, 3.6337, 3.6519, 3.6363, 3.6278, 3.6110 - ., 3.4825, 3.8795, 4.1448, 4.0736, 4.0045, 3.6843, 3.6291 - ., 3.5741, 3.5312, 3.4974, 3.4472, 3.4034, 3.7131, 3.7557 - ., 3.7966, 3.8005, 3.8068, 3.8015, 3.6747, 4.0222, 4.3207 - ., 4.2347, 4.2191, 4.1990, 4.1811, 4.1666, 4.1521, 4.1401 - ., 3.9970, 3.9943, 3.9592, 4.0800, 4.0664, 4.0559, 4.0488 - ./) - r0ab(3641:3710)=(/ - . 3.9882, 4.0035, 3.9539, 3.9138, 3.8798, 3.8355, 3.5359 - ., 3.4954, 3.3962, 3.5339, 3.7595, 3.8250, 3.8408, 3.8600 - ., 3.8644, 2.7412, 2.7489, 3.3374, 3.3950, 3.3076, 3.1910 - ., 3.0961, 3.0175, 3.0280, 2.8929, 3.4328, 3.5883, 3.6227 - ., 3.5616, 3.4894, 3.4241, 3.3641, 3.3120, 3.6815, 3.8789 - ., 3.8031, 3.7413, 3.6939, 3.4010, 3.6225, 3.5797, 3.5443 - ., 3.5139, 3.4923, 3.4642, 3.5860, 3.5849, 3.5570, 3.5257 - ., 3.4936, 3.4628, 3.7874, 3.9916, 3.9249, 3.8530, 3.5932 - ., 3.5355, 3.4757, 3.4306, 3.3953, 3.3646, 3.3390, 3.5637 - ., 3.7053, 3.7266, 3.7177, 3.6996, 3.6775, 3.6558, 3.9331 - ./) - r0ab(3711:3780)=(/ - . 4.1655, 4.0879, 4.0681, 4.0479, 4.0299, 4.0152, 4.0006 - ., 3.9883, 3.8500, 3.8359, 3.8249, 3.9269, 3.9133, 3.9025 - ., 3.8948, 3.8422, 3.8509, 3.7990, 3.7570, 3.7219, 3.6762 - ., 3.4260, 3.3866, 3.3425, 3.5294, 3.7022, 3.7497, 3.7542 - ., 3.7494, 3.7370, 3.7216, 3.4155, 3.0522, 4.2541, 3.8218 - ., 4.0438, 3.5875, 3.3286, 3.1682, 3.0566, 2.9746, 4.3627 - ., 4.0249, 4.6947, 4.1718, 3.8639, 3.6735, 3.5435, 3.4479 - ., 4.6806, 4.3485, 4.2668, 4.1690, 4.1061, 4.1245, 4.0206 - ., 3.9765, 3.9458, 3.9217, 3.9075, 3.8813, 3.9947, 4.1989 - ., 3.9507, 3.7960, 3.6925, 3.6150, 4.8535, 4.5642, 4.4134 - ./) - r0ab(3781:3850)=(/ - . 4.3688, 4.3396, 4.2879, 4.2166, 4.1888, 4.1768, 4.1660 - ., 4.1608, 4.0745, 4.2289, 4.4863, 4.2513, 4.0897, 3.9876 - ., 3.9061, 5.0690, 5.0446, 4.6186, 4.6078, 4.5780, 4.5538 - ., 4.5319, 4.5101, 4.4945, 4.1912, 4.2315, 4.5534, 4.4373 - ., 4.4224, 4.4120, 4.4040, 4.2634, 4.7770, 4.6890, 4.6107 - ., 4.5331, 4.4496, 4.4082, 4.3095, 4.2023, 4.0501, 4.2595 - ., 4.5497, 4.3056, 4.1506, 4.0574, 3.9725, 5.0796, 3.0548 - ., 3.3206, 3.8132, 3.9720, 3.7675, 3.7351, 3.5167, 3.5274 - ., 3.3085, 3.1653, 3.9500, 4.1730, 4.0613, 4.1493, 3.8823 - ., 4.0537, 3.8200, 3.6582, 4.3422, 4.5111, 4.3795, 4.3362 - ./) - r0ab(3851:3920)=(/ - . 4.2751, 3.7103, 4.1973, 4.1385, 4.1129, 4.0800, 4.0647 - ., 4.0308, 4.0096, 4.1619, 3.9360, 4.1766, 3.9705, 3.8262 - ., 4.5348, 4.7025, 4.5268, 4.5076, 3.9562, 3.9065, 3.8119 - ., 3.7605, 3.7447, 3.7119, 3.6916, 4.1950, 4.2110, 4.3843 - ., 4.1631, 4.4427, 4.2463, 4.1054, 4.7693, 5.0649, 4.7365 - ., 4.7761, 4.7498, 4.7272, 4.7076, 4.6877, 4.6730, 4.4274 - ., 4.5473, 4.5169, 4.5975, 4.5793, 4.5667, 4.5559, 4.3804 - ., 4.6920, 4.6731, 4.6142, 4.5600, 4.4801, 4.0149, 3.8856 - ., 3.7407, 4.1545, 4.2253, 4.4229, 4.1923, 4.5022, 4.3059 - ., 4.1591, 4.7883, 4.9294, 3.3850, 3.4208, 3.7004, 3.8800 - ./) - r0ab(3921:3990)=(/ - . 3.9886, 3.9040, 3.6719, 3.6547, 3.4625, 3.3370, 3.8394 - ., 4.0335, 4.2373, 4.3023, 4.0306, 4.1408, 3.9297, 3.7857 - ., 4.1907, 4.3230, 4.2664, 4.2173, 4.1482, 3.6823, 4.0711 - ., 4.0180, 4.0017, 3.9747, 3.9634, 3.9383, 4.1993, 4.3205 - ., 4.0821, 4.2547, 4.0659, 3.9359, 4.3952, 4.5176, 4.3888 - ., 4.3607, 3.9583, 3.9280, 3.8390, 3.7971, 3.7955, 3.7674 - ., 3.7521, 4.1062, 4.3633, 4.2991, 4.2767, 4.4857, 4.3039 - ., 4.1762, 4.6197, 4.8654, 4.6633, 4.5878, 4.5640, 4.5422 - ., 4.5231, 4.5042, 4.4901, 4.3282, 4.3978, 4.3483, 4.4202 - ., 4.4039, 4.3926, 4.3807, 4.2649, 4.6135, 4.5605, 4.5232 - ./) - r0ab(3991:4060)=(/ - . 4.4676, 4.3948, 4.0989, 3.9864, 3.8596, 4.0942, 4.2720 - ., 4.3270, 4.3022, 4.5410, 4.3576, 4.2235, 4.6545, 4.7447 - ., 4.7043, 3.0942, 3.2075, 3.5152, 3.6659, 3.8289, 3.7459 - ., 3.5156, 3.5197, 3.3290, 3.2069, 3.6702, 3.8448, 4.0340 - ., 3.9509, 3.8585, 3.9894, 3.7787, 3.6365, 4.1425, 4.1618 - ., 4.0940, 4.0466, 3.9941, 3.5426, 3.8952, 3.8327, 3.8126 - ., 3.7796, 3.7635, 3.7356, 4.0047, 3.9655, 3.9116, 4.1010 - ., 3.9102, 3.7800, 4.2964, 4.3330, 4.2622, 4.2254, 3.8195 - ., 3.7560, 3.6513, 3.5941, 3.5810, 3.5420, 3.5178, 3.8861 - ., 4.1459, 4.1147, 4.0772, 4.3120, 4.1207, 3.9900, 4.4733 - ./) - r0ab(4061:4130)=(/ - . 4.6157, 4.4580, 4.4194, 4.3954, 4.3739, 4.3531, 4.3343 - ., 4.3196, 4.2140, 4.2339, 4.1738, 4.2458, 4.2278, 4.2158 - ., 4.2039, 4.1658, 4.3595, 4.2857, 4.2444, 4.1855, 4.1122 - ., 3.7839, 3.6879, 3.5816, 3.8633, 4.1585, 4.1402, 4.1036 - ., 4.3694, 4.1735, 4.0368, 4.5095, 4.5538, 4.5240, 4.4252 - ., 3.0187, 3.1918, 3.5127, 3.6875, 3.7404, 3.6943, 3.4702 - ., 3.4888, 3.2914, 3.1643, 3.6669, 3.8724, 3.9940, 4.0816 - ., 3.8054, 3.9661, 3.7492, 3.6024, 4.0428, 4.1951, 4.1466 - ., 4.0515, 4.0075, 3.5020, 3.9158, 3.8546, 3.8342, 3.8008 - ., 3.7845, 3.7549, 3.9602, 3.8872, 3.8564, 4.0793, 3.8835 - ./) - r0ab(4131:4200)=(/ - . 3.7495, 4.2213, 4.3704, 4.3300, 4.2121, 3.7643, 3.7130 - ., 3.6144, 3.5599, 3.5474, 3.5093, 3.4853, 3.9075, 4.1115 - ., 4.0473, 4.0318, 4.2999, 4.1050, 3.9710, 4.4320, 4.6706 - ., 4.5273, 4.4581, 4.4332, 4.4064, 4.3873, 4.3684, 4.3537 - ., 4.2728, 4.2549, 4.2032, 4.2794, 4.2613, 4.2491, 4.2375 - ., 4.2322, 4.3665, 4.3061, 4.2714, 4.2155, 4.1416, 3.7660 - ., 3.6628, 3.5476, 3.8790, 4.1233, 4.0738, 4.0575, 4.3575 - ., 4.1586, 4.0183, 4.4593, 4.5927, 4.4865, 4.3813, 4.4594 - ., 2.9875, 3.1674, 3.4971, 3.6715, 3.7114, 3.6692, 3.4446 - ., 3.4676, 3.2685, 3.1405, 3.6546, 3.8579, 3.9637, 4.0581 - ./) - r0ab(4201:4270)=(/ - . 3.7796, 3.9463, 3.7275, 3.5792, 4.0295, 4.1824, 4.1247 - ., 4.0357, 3.9926, 3.4827, 3.9007, 3.8392, 3.8191, 3.7851 - ., 3.7687, 3.7387, 3.9290, 3.8606, 3.8306, 4.0601, 3.8625 - ., 3.7269, 4.2062, 4.3566, 4.3022, 4.1929, 3.7401, 3.6888 - ., 3.5900, 3.5350, 3.5226, 3.4838, 3.4594, 3.8888, 4.0813 - ., 4.0209, 4.0059, 4.2810, 4.0843, 3.9486, 4.4162, 4.6542 - ., 4.5005, 4.4444, 4.4196, 4.3933, 4.3741, 4.3552, 4.3406 - ., 4.2484, 4.2413, 4.1907, 4.2656, 4.2474, 4.2352, 4.2236 - ., 4.2068, 4.3410, 4.2817, 4.2479, 4.1921, 4.1182, 3.7346 - ., 3.6314, 3.5168, 3.8582, 4.0927, 4.0469, 4.0313, 4.3391 - ./) - r0ab(4271:4340)=(/ - . 4.1381, 3.9962, 4.4429, 4.5787, 4.4731, 4.3588, 4.4270 - ., 4.3957, 2.9659, 3.1442, 3.4795, 3.6503, 3.6814, 3.6476 - ., 3.4222, 3.4491, 3.2494, 3.1209, 3.6324, 3.8375, 3.9397 - ., 3.8311, 3.7581, 3.9274, 3.7085, 3.5598, 4.0080, 4.1641 - ., 4.1057, 4.0158, 3.9726, 3.4667, 3.8802, 3.8188, 3.7989 - ., 3.7644, 3.7474, 3.7173, 3.9049, 3.8424, 3.8095, 4.0412 - ., 3.8436, 3.7077, 4.1837, 4.3366, 4.2816, 4.1686, 3.7293 - ., 3.6709, 3.5700, 3.5153, 3.5039, 3.4684, 3.4437, 3.8663 - ., 4.0575, 4.0020, 3.9842, 4.2612, 4.0643, 3.9285, 4.3928 - ., 4.6308, 4.4799, 4.4244, 4.3996, 4.3737, 4.3547, 4.3358 - ./) - r0ab(4341:4410)=(/ - . 4.3212, 4.2275, 4.2216, 4.1676, 4.2465, 4.2283, 4.2161 - ., 4.2045, 4.1841, 4.3135, 4.2562, 4.2226, 4.1667, 4.0932 - ., 3.7134, 3.6109, 3.4962, 3.8352, 4.0688, 4.0281, 4.0099 - ., 4.3199, 4.1188, 3.9768, 4.4192, 4.5577, 4.4516, 4.3365 - ., 4.4058, 4.3745, 4.3539, 2.8763, 3.1294, 3.5598, 3.7465 - ., 3.5659, 3.5816, 3.3599, 3.4024, 3.1877, 3.0484, 3.7009 - ., 3.9451, 3.8465, 3.9873, 3.7079, 3.9083, 3.6756, 3.5150 - ., 4.0829, 4.2780, 4.1511, 4.1260, 4.0571, 3.4865, 3.9744 - ., 3.9150, 3.8930, 3.8578, 3.8402, 3.8073, 3.7977, 4.0036 - ., 3.7604, 4.0288, 3.8210, 3.6757, 4.2646, 4.4558, 4.2862 - ./) - r0ab(4411:4465)=(/ - . 4.2122, 3.7088, 3.6729, 3.5800, 3.5276, 3.5165, 3.4783 - ., 3.4539, 3.9553, 3.9818, 4.2040, 3.9604, 4.2718, 4.0689 - ., 3.9253, 4.4869, 4.7792, 4.4918, 4.5342, 4.5090, 4.4868 - ., 4.4680, 4.4486, 4.4341, 4.2023, 4.3122, 4.2710, 4.3587 - ., 4.3407, 4.3281, 4.3174, 4.1499, 4.3940, 4.3895, 4.3260 - ., 4.2725, 4.1961, 3.7361, 3.6193, 3.4916, 3.9115, 3.9914 - ., 3.9809, 3.9866, 4.3329, 4.1276, 3.9782, 4.5097, 4.6769 - ., 4.5158, 4.3291, 4.3609, 4.3462, 4.3265, 4.4341 - ./) - - k=0 - do i=1,max_elem - do j=1,i - k=k+1 - r(i,j)=r0ab(k)/autoang - r(j,i)=r0ab(k)/autoang - enddo - enddo - - end subroutine setr0ab - - - - SUBROUTINE SET_CRITERIA(rthr,lat,tau_max) - - REAL*8 :: r_cutoff,rthr - REAL*8 :: lat(3,3) - REAL*8 :: tau_max(3) - REAL*8 :: norm1(3),norm2(3),norm3(3) - REAL*8 :: cos10,cos21,cos32 - real*8,external :: vectorsize - - r_cutoff=sqrt(rthr) -c ! write(*,*) 'lat',lat - !c find normal to the plane... - call kreuzprodukt(lat(:,2),lat(:,3),norm1) - call kreuzprodukt(lat(:,3),lat(:,1),norm2) - call kreuzprodukt(lat(:,1),lat(:,2),norm3) -c !write(*,*) 'norm2',norm2 - !c ...normalize it... - norm1=norm1/VECTORSIZE(norm1) - norm2=norm2/VECTORSIZE(norm2) - norm3=norm3/VECTORSIZE(norm3) -c !write(*,*) 'norm2_',norm2 - !c cos angles between normals and lattice vectors - cos10=SUM(norm1*lat(:,1)) - cos21=SUM(norm2*lat(:,2)) - cos32=SUM(norm3*lat(:,3)) - !write(*,*) 'cos32',cos32 - !tau_max(1)=abs(2*r_cutoff/cos10) - !tau_max(2)=abs(2*r_cutoff/cos21) - !tau_max(3)=abs(2*r_cutoff/cos32) - !write(*,*) 'r_cutoff',r_cutoff - tau_max(1)=abs(r_cutoff/cos10) - tau_max(2)=abs(r_cutoff/cos21) - tau_max(3)=abs(r_cutoff/cos32) -c !write(*,'(3f8.4)')tau_max(1),tau_max(2),tau_max(3) - END SUBROUTINE SET_CRITERIA - - - SUBROUTINE kreuzprodukt(A,B,C) - IMPLICIT NONE - - REAL*8 :: A(3),B(3) - REAL*8 :: X,Y,Z - REAL*8 :: C(3) - - X=A(2)*B(3)-B(2)*A(3) - Y=A(3)*B(1)-B(3)*A(1) - Z=A(1)*B(2)-B(1)*A(2) - C=(/X,Y,Z/) - END SUBROUTINE kreuzprodukt - - FUNCTION VECTORSIZE(VECT) - - REAL*8 :: VECT(3) - REAL*8 :: SVECT(3) - REAL*8 :: VECTORSIZE - - SVECT=VECT*VECT - VECTORSIZE=SUM(SVECT) - VECTORSIZE=VECTORSIZE**(0.5) - END FUNCTION VECTORSIZE - - subroutine getc6(maxc,max_elem,c6ab,mxc,iat,jat,nci,ncj,c6) - implicit none - integer maxc,max_elem - integer iat,jat,i,j,mxc(max_elem) - real*8 nci,ncj,c6,c6mem - real*8 c6ab(max_elem,max_elem,maxc,maxc,3) - real*8 cn1,cn2,r,rsum,csum,tmp,tmp1 - real*8 r_save - include 'param' - - c6mem=-1.d+99 - rsum=0.0d0 - csum=0.0d0 - c6 =0.0d0 - r_save=1.0d99 - do i=1,mxc(iat) - do j=1,mxc(jat) - c6=c6ab(iat,jat,i,j,1) - if(c6.gt.0)then -! c6mem=c6 - cn1=c6ab(iat,jat,i,j,2) - cn2=c6ab(iat,jat,i,j,3) - r=(cn1-nci)**2+(cn2-ncj)**2 - if (r.lt.r_save) then - r_save=r - c6mem=c6 - endif - tmp1=exp(k3*r) - rsum=rsum+tmp1 - csum=csum+tmp1*c6 - endif - enddo - enddo - - if(rsum.gt.1.0d-99)then - c6=csum/rsum - else - c6=c6mem - endif - - end subroutine getc6 - - subroutine pbcncoord(natoms,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) - implicit none - include 'param' - integer,intent(in) :: natoms,iz(*) - real*8,intent(in) :: rcov(94) - - integer i,max_elem,rep_cn(3) - real*8 xyz(3,*),cn(*),lat(3,3) - - integer iat,taux,tauy,tauz - real*8 dx,dy,dz,r,damp,xn,rr,rco,tau(3) - real*8, INTENT(IN) :: crit_cn - - do i=1,natoms - xn=0.0d0 - do iat=1,natoms - do taux=-rep_cn(1),rep_cn(1) - do tauy=-rep_cn(2),rep_cn(2) - do tauz=-rep_cn(3),rep_cn(3) - if(iat.eq.i .and. taux.eq.0 .and. tauy.eq.0 .and. - . tauz.eq.0) cycle - tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) - dx=xyz(1,iat)-xyz(1,i)+tau(1) - dy=xyz(2,iat)-xyz(2,i)+tau(2) - dz=xyz(3,iat)-xyz(3,i)+tau(3) - r=(dx*dx+dy*dy+dz*dz) - if (r.gt.crit_cn) cycle - r=sqrt(r) - rco=rcov(iz(i))+rcov(iz(iat)) - rr=rco/r - damp=1.d0/(1.d0+exp(-k1*(rr-1.0d0))) - xn=xn+damp - - enddo !tauz - enddo !tauy - enddo !taux - enddo !iat - cn(i)=xn - enddo !i - - end subroutine pbcncoord - - subroutine pbcedisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, - . rcov,rs6,rs8,rs10,alp6,alp8,alp10,version,noabc, - . e6,e8,e10,e12,e63,lat,rthr,rep_vdw,cn_thr,rep_cn) - implicit none - integer max_elem,maxc - real*8 r2r4(max_elem),rcov(max_elem) - real*8 rs6,rs8,rs10,alp6,alp8,alp10 - real*8 rthr,cn_thr,crit_cn - integer rep_vdw(3),rep_cn(3) - integer n,iz(*),version,mxc(max_elem) - - real*8 xyz(3,*),r0ab(max_elem,max_elem),lat(3,3)!,r2r4(*) -! real*8 rs6,rs8,rs10,alp6,alp8,alp10,rcov(max_elem) - real*8 c6ab(max_elem,max_elem,maxc,maxc,3) - real*8 e6, e8, e10, e12, e63!,crit_vdw,crit_cn - logical noabc - - integer iat,jat,kat - real*8 r,r2,r6,r8,tmp,dx,dy,dz,c6,c8,c10,ang,rav,R0 - real*8 damp6,damp8,damp10,rr,thr,c9,r42,c12,r10,c14 - real*8 cn(n),rxyz(3),dxyz(3) - real*8 r2ab(n*n),cc6ab(n*n),dmp(n*n),d2(3),t1,t2,t3,tau(3) - integer lin,ij,ik,jk - integer taux,tauy,tauz,counter - real*8 a1,a2 !BJ-parameter - real*8 bj_dmp6,bj_dmp8 - real*8 tmp1,tmp2 - - e6 =0 - e8 =0 - e10=0 - e12=0 - e63=0 - tau=(/0.0,0.0,0.0/) - counter=0 - crit_cn=cn_thr -c Becke-Johnson parameters - a1=rs6 - a2=rs8 - - if(version.eq.1)then -C DFT-D3(zero-damping) - !write(*,*)"1 open" - call pbcncoord(n,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) - - do iat=1,n-1 - do jat=iat+1,n -c get C6 - call getc6(maxc,max_elem,c6ab,mxc,iz(iat),iz(jat), - . cn(iat),cn(jat),c6) - - if(.not.noabc)then - ij=lin(jat,iat) -c store C6 for C9, calc as sqrt - cc6ab(ij)=sqrt(c6) - endif - do taux=-rep_vdw(1),rep_vdw(1) - do tauy=-rep_vdw(2),rep_vdw(2) - do tauz=-rep_vdw(3),rep_vdw(3) - tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) - - dx=xyz(1,iat)-xyz(1,jat)+tau(1) - dy=xyz(2,iat)-xyz(2,jat)+tau(2) - dz=xyz(3,iat)-xyz(3,jat)+tau(3) - r2=dx*dx+dy*dy+dz*dz -c cutoff - - if(r2.gt.rthr) cycle - r =sqrt(r2) - R0=r0ab(iz(jat),iz(iat)) - rr=R0/r -C DFT-D3 zero-damp - tmp=rs6*rr - damp6 =1.d0/( 1.d0+6.d0*tmp**alp6 ) - tmp=rs8*rr - damp8 =1.d0/( 1.d0+6.d0*tmp**alp8 ) - - - r6=r2**3 - e6 =e6+damp6/r6* c6 - - -c stored in main as sqrt - c8 =3.0d0*r2r4(iz(iat))*r2r4(iz(jat))*c6 - r8 =r6*r2 - - e8 =e8+c8*damp8/r8 - - enddo !tauz - enddo !tauy - enddo !taux - enddo !jat - enddo !iat - - do iat=1,n - jat=iat -c get C6 - call getc6(maxc,max_elem,c6ab,mxc,iz(iat),iz(jat), - . cn(iat),cn(jat),c6) - - if(.not.noabc)then - ij=lin(jat,iat) -c store C6 for C9, calc as sqrt - cc6ab(ij)=sqrt(c6) - endif - do taux=-rep_vdw(1),rep_vdw(1) - do tauy=-rep_vdw(2),rep_vdw(2) - do tauz=-rep_vdw(3),rep_vdw(3) - if (taux.eq.0 .and. tauy.eq.0 .and. tauz.eq.0) cycle - tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) - - dx=tau(1) - dy=tau(2) - dz=tau(3) - r2=dx*dx+dy*dy+dz*dz -c cutoff - if(r2.gt.rthr) cycle - r =sqrt(r2) - R0=r0ab(iz(jat),iz(iat)) - rr=R0/r - -C DFT-D3 zero-damp - tmp=rs6*rr - damp6 =1.d0/( 1.d0+6.d0*tmp**alp6 ) - tmp=rs8*rr - damp8 =1.d0/( 1.d0+6.d0*tmp**alp8 ) - - - - r6=r2**3 - - e6 =e6+damp6/r6*0.50d0 *C6 - -c stored in main as sqrt - c8 =3.0d0*r2r4(iz(iat))*r2r4(iz(jat)) *C6 - r8 =r6*r2 - - e8 =e8+c8*damp8/r8*0.50d0 - counter=counter+1 - - enddo !tauz - enddo !tauy - enddo !taux - enddo !iat -! write(*,*)'counter(edisp): ',counter - else if(version.eq.2) then - !write(*,*)"open 2" - -C DFT-D3(BJ-damping) - call pbcncoord(n,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) - - do iat=1,n - do jat=iat+1,n -c get C6 - call getc6(maxc,max_elem,c6ab,mxc,iz(iat),iz(jat), - . cn(iat),cn(jat),c6) - - rxyz=xyz(:,iat)-xyz(:,jat) - r42=r2r4(iz(iat))*r2r4(iz(jat)) - bj_dmp6=(a1*dsqrt(3.0d0*r42)+a2)**6 - bj_dmp8=(a1*dsqrt(3.0d0*r42)+a2)**8 - - if(.not.noabc)then - ij=lin(jat,iat) -c store C6 for C9, calc as sqrt - cc6ab(ij)=sqrt(c6) - endif - do taux=-rep_vdw(1),rep_vdw(1) - do tauy=-rep_vdw(2),rep_vdw(2) - do tauz=-rep_vdw(3),rep_vdw(3) - tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) - - dxyz=rxyz+tau - - r2=sum(dxyz*dxyz) -c cutoff - if(r2.gt.rthr) cycle - r =sqrt(r2) - rr=r0ab(iz(jat),iz(iat))/r - - - r6=r2**3 - - e6 =e6+c6/(r6+bj_dmp6) - -c stored in main as sqrt - c8 =3.0d0*c6*r42 - r8 =r6*r2 - - e8 =e8+c8/(r8+bj_dmp8) - - counter=counter+1 - - enddo !tauz - enddo !tauy - enddo !taux - enddo !jat - -! Now the self interaction - jat=iat -c get C6 - call getc6(maxc,max_elem,c6ab,mxc,iz(iat),iz(jat), - . cn(iat),cn(jat),c6) - r42=r2r4(iz(iat))*r2r4(iz(iat)) - bj_dmp6=(a1*dsqrt(3.0d0*r42)+a2)**6 - bj_dmp8=(a1*dsqrt(3.0d0*r42)+a2)**8 - - if(.not.noabc)then - ij=lin(jat,iat) -c store C6 for C9, calc as sqrt - cc6ab(ij)=dsqrt(c6) - endif - - do taux=-rep_vdw(1),rep_vdw(1) - do tauy=-rep_vdw(2),rep_vdw(2) - do tauz=-rep_vdw(3),rep_vdw(3) - if (taux.eq.0 .and. tauy.eq.0 .and. tauz.eq.0) cycle - tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) - - r2=sum(tau*tau) -c cutoff - if(r2.gt.rthr) cycle - r =sqrt(r2) - rr=r0ab(iz(jat),iz(iat))/r - - - r6=r2**3 - - e6 =e6+c6/(r6+bj_dmp6)*0.50d0 - -c stored in main as sqrt - c8 =3.0d0*c6*r42 - r8 =r6*r2 - - e8 =e8+c8/(r8+bj_dmp8)*0.50d0 - counter=counter+1 - - enddo !tauz - enddo !tauy - enddo !taux - enddo !iat - - - endif !version - - if(noabc)return - -C compute non-additive third-order energy using averaged C6 - call pbcthreebody(max_elem,xyz,lat,n,iz,rep_cn,crit_cn, - . cc6ab,r0ab,e63) - - end subroutine pbcedisp - - - SUBROUTINE pbcthreebody(max_elem,xyz,lat,n,iz,repv,cnthr,cc6ab, - . r0ab,eabc) - IMPLICIT NONE - integer max_elem - INTEGER :: n,i,j,k,jtaux,jtauy,jtauz,iat,jat,kat - INTEGER :: ktaux,ktauy,ktauz,counter,ij,ik,jk,idum - REAL*8 :: dx,dy,dz,rij2,rik2,rjk2,c9,rr0ij,rr0ik - REAL*8 :: rr0jk,geomean,fdamp,rik,rjk,rij - REAL*8 :: r0ij,r0ik,r0jk - REAL*8,INTENT(OUT)::eabc - REAL*8 :: tmp,tmp1,tmp2,tmp3,tmp4,ang - - REAL*8 ,DIMENSION(3,3),INTENT(IN)::lat - REAL*8 ,DIMENSION(3,*),INTENT(IN) :: xyz - INTEGER,DIMENSION(*),INTENT(IN)::iz - REAL*8,DIMENSION(3):: jtau,ktau,jxyz,kxyz,ijvec,ikvec,jkvec,dumvec - INTEGER,DIMENSION(3):: repv - REAL*8,INTENT(IN) ::cnthr - REAL*8,DIMENSION(n*n),INTENT(IN)::cc6ab - REAL*8,DIMENSION(max_elem,max_elem),INTENT(IN):: r0ab - REAL*8,PARAMETER::sr9=0.75d0 !reciprocal radii scaling parameter for damping function (s_r=4/3) - REAL*8,PARAMETER::alp9=-16.0d0 !alpha saved with "-" sign - INTEGER,EXTERNAL :: lin - REAL*8 :: abcthr - INTEGER, DIMENSION(3) :: repmin,repmax -! REAL*8 :: time1,time2 - - counter=0 - eabc=0.0d0 - abcthr=cnthr -! abcthr=1.0d99 -! write(*,*)'thr:',(abcthr) - -! call cpu_time(time1) - - do iat=3,n - do jat=2,iat-1 - ijvec=xyz(:,jat)-xyz(:,iat) - ij=lin(iat,jat) - r0ij=r0ab(iz(iat),iz(jat)) - do kat=1,jat-1 - ik=lin(iat,kat) - jk=lin(jat,kat) - ikvec=xyz(:,kat)-xyz(:,iat) - jkvec=xyz(:,kat)-xyz(:,jat) - c9=-1.0d0*(cc6ab(ij)*cc6ab(ik)*cc6ab(jk)) - - r0ik=r0ab(iz(iat),iz(kat)) - r0jk=r0ab(iz(jat),iz(kat)) - - - do jtaux=-repv(1),repv(1) - repmin(1)=max(-repv(1),jtaux-repv(1)) - repmax(1)=min(repv(1),jtaux+repv(1)) - do jtauy=-repv(2),repv(2) - repmin(2)=max(-repv(2),jtauy-repv(2)) - repmax(2)=min(repv(2),jtauy+repv(2)) - do jtauz=-repv(3),repv(3) - repmin(3)=max(-repv(3),jtauz-repv(3)) - repmax(3)=min(repv(3),jtauz+repv(3)) - jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) - dumvec=ijvec+jtau - dumvec=dumvec*dumvec - rij2=SUM(dumvec) - if(rij2.gt.abcthr)cycle - - rr0ij=DSQRT(rij2)/r0ij - - - do ktaux=repmin(1),repmax(1) - do ktauy=repmin(2),repmax(2) - do ktauz=repmin(3),repmax(3) - ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) - dumvec=ikvec+ktau - dumvec=dumvec*dumvec - rik2=SUM(dumvec) - if(rik2.gt.abcthr)cycle - rr0ik=DSQRT(rik2)/r0ik - - dumvec=jkvec+ktau-jtau - rjk2=SUM(dumvec*dumvec) - if(rjk2.gt.abcthr)cycle - rr0jk=DSQRT(rjk2)/r0jk - - - geomean=(rr0ij*rr0ik*rr0jk)**(1.0d0/3.0d0) -! write(*,*)'geomean:',geomean - fdamp=1./(1.+6.*(sr9*geomean)**alp9) !alp9 is already saved with "-" - tmp1 = (rij2+rjk2-rik2) - tmp2 = (rij2+rik2-rjk2) - tmp3 = (rik2+rjk2-rij2) - tmp4=rij2*rjk2*rik2 - ang=(0.375d0*tmp1*tmp2*tmp3/tmp4+1.0d0)/tmp4**1.5d0 - - eabc=eabc+ang*c9*fdamp - - ENDDO !ktauz - ENDDO !ktauy - ENDDO !ktaux - - ENDDO !jtauz - ENDDO !jtauy - ENDDO !jtaux - - ENDDO !kat - ENDDO !jat - ENDDO !iat - - DO iat=2,n - jat=iat - ij=lin(iat,jat) - ijvec=0.0d0 - r0ij=r0ab(iz(iat),iz(jat)) - DO kat=1,iat-1 - jk=lin(jat,kat) - ik=jk - ikvec=xyz(:,kat)-xyz(:,iat) - jkvec=ikvec - c9=-(cc6ab(ij)*cc6ab(ik)*cc6ab(jk)) - - r0ik=r0ab(iz(iat),iz(kat)) - r0jk=r0ab(iz(jat),iz(kat)) - do jtaux=-repv(1),repv(1) - repmin(1)=max(-repv(1),jtaux-repv(1)) - repmax(1)=min(repv(1),jtaux+repv(1)) - do jtauy=-repv(2),repv(2) - repmin(2)=max(-repv(2),jtauy-repv(2)) - repmax(2)=min(repv(2),jtauy+repv(2)) - do jtauz=-repv(3),repv(3) - repmin(3)=max(-repv(3),jtauz-repv(3)) - repmax(3)=min(repv(3),jtauz+repv(3)) - IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle - jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) - dumvec=ijvec+jtau - dumvec=dumvec*dumvec - rij2=SUM(dumvec) - if(rij2.gt.abcthr)cycle - - rr0ij=DSQRT(rij2)/r0ij - - do ktaux=repmin(1),repmax(1) - do ktauy=repmin(2),repmax(2) - do ktauz=repmin(3),repmax(3) -! every result * 0.5 - ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) - dumvec=ikvec+ktau - dumvec=dumvec*dumvec - rik2=SUM(dumvec) - if(rik2.gt.abcthr)cycle - rr0ik=DSQRT(rik2)/r0ik - - dumvec=jkvec+ktau-jtau - dumvec=dumvec*dumvec - rjk2=SUM(dumvec) - if(rjk2.gt.abcthr)cycle - rr0jk=DSQRT(rjk2)/r0jk - - - geomean=(rr0ij*rr0ik*rr0jk)**(1./3.) - fdamp=1./(1.+6.*(sr9*geomean)**alp9) - tmp1 = (rij2+rjk2-rik2) - tmp2 = (rij2+rik2-rjk2) - tmp3 = (rik2+rjk2-rij2) - tmp4=rij2*rjk2*rik2 - ang=(0.375d0*tmp1*tmp2*tmp3/tmp4+1.0d0)/tmp4**1.5d0 - - eabc=eabc+c9*fdamp*ang/2.0 - ENDDO !ktauz - ENDDO !ktauy - ENDDO !ktaux - - ENDDO !jtauz - ENDDO !jtauy - ENDDO !jtaux - ENDDO !kat - ENDDO !iat - ! And now kat=jat, but cycling throug all imagecells without jtau=ktau. and jat>iat going though all cells - ! But this counts only 1/2 - - DO iat=2,n - DO jat=1,iat-1 - kat=jat - ij=lin(iat,jat) - jk=lin(jat,kat) - ik=ij - ikvec=xyz(:,kat)-xyz(:,iat) - ijvec=ikvec - jkvec=0.0d0 - c9=-(cc6ab(ij)*cc6ab(ik)*cc6ab(jk)) - - r0ij=r0ab(iz(iat),iz(jat)) - r0ik=r0ij - r0jk=r0ab(iz(jat),iz(kat)) - - do jtaux=-repv(1),repv(1) - repmin(1)=max(-repv(1),jtaux-repv(1)) - repmax(1)=min(repv(1),jtaux+repv(1)) - do jtauy=-repv(2),repv(2) - repmin(2)=max(-repv(2),jtauy-repv(2)) - repmax(2)=min(repv(2),jtauy+repv(2)) - do jtauz=-repv(3),repv(3) - repmin(3)=max(-repv(3),jtauz-repv(3)) - repmax(3)=min(repv(3),jtauz+repv(3)) - jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) - dumvec=ijvec+jtau - dumvec=dumvec*dumvec - rij2=SUM(dumvec) - if(rij2.gt.abcthr)cycle - - rr0ij=DSQRT(rij2)/r0ij - - do ktaux=repmin(1),repmax(1) - do ktauy=repmin(2),repmax(2) - do ktauz=repmin(3),repmax(3) -! every result * 0.5 - IF (jtaux.eq.ktaux .and. jtauy.eq.ktauy - . .and. jtauz.eq.ktauz) cycle - ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) - dumvec=ikvec+ktau - dumvec=dumvec*dumvec - rik2=SUM(dumvec) - if(rik2.gt.abcthr)cycle - rr0ik=DSQRT(rik2)/r0ik - - dumvec=jkvec+ktau-jtau - dumvec=dumvec*dumvec - rjk2=SUM(dumvec) - if(rjk2.gt.abcthr)cycle - rr0jk=DSQRT(rjk2)/r0jk - - - geomean=(rr0ij*rr0ik*rr0jk)**(1./3.) - fdamp=1./(1.+6.*(sr9*geomean)**alp9) - tmp1 = (rij2+rjk2-rik2) - tmp2 = (rij2+rik2-rjk2) - tmp3 = (rik2+rjk2-rij2) - tmp4=rij2*rjk2*rik2 - ang=(0.375d0*tmp1*tmp2*tmp3/tmp4+1.0d0)/tmp4**1.5d0 - - eabc=eabc+c9*fdamp*ang/2.0 - ENDDO !ktauz - ENDDO !ktauy - ENDDO !ktaux - - ENDDO !jtauz - ENDDO !jtauy - ENDDO !jtaux - ENDDO !kat - ENDDO !iat - - -! And finally the self interaction iat=jat=kat all - - idum=0 - DO iat=1,n - jat=iat - kat=iat - ijvec=0.0d0 - ij=lin(iat,iat) - ik=ij - jk=ij - ikvec=ijvec - jkvec=ikvec - c9=-(cc6ab(ij)*cc6ab(ik)*cc6ab(jk)) - - r0ij=r0ab(iz(iat),iz(iat)) - r0ik=r0ij - r0jk=r0ij - do jtaux=-repv(1),repv(1) - repmin(1)=max(-repv(1),jtaux-repv(1)) - repmax(1)=min(repv(1),jtaux+repv(1)) - do jtauy=-repv(2),repv(2) - repmin(2)=max(-repv(2),jtauy-repv(2)) - repmax(2)=min(repv(2),jtauy+repv(2)) - do jtauz=-repv(3),repv(3) - repmin(3)=max(-repv(3),jtauz-repv(3)) - repmax(3)=min(repv(3),jtauz+repv(3)) - IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle - jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) - dumvec=jtau - dumvec=dumvec*dumvec - rij2=SUM(dumvec) - if(rij2.gt.abcthr)cycle - rr0ij=DSQRT(rij2)/r0ij - - do ktaux=repmin(1),repmax(1) - do ktauy=repmin(2),repmax(2) - do ktauz=repmin(3),repmax(3) - IF ((ktaux.eq.0) .and.( ktauy.eq.0) .and.( ktauz.eq.0))cycle !IF iat and kat are the same then cycle - IF ((ktaux.eq.jtaux) .and. (ktauy.eq.jtauy) - . .and. (ktauz.eq.jtauz)) cycle !If kat and jat are the same then cycle - -! every result * 1/6 becaues every triple is counted twice due to the two loops jtau and ktau going from -repv to repv -> *1/2 -! -!plus 1/3 becaues every triple is three times in each unitcell - ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) - dumvec=ktau - dumvec=dumvec*dumvec - rik2=SUM(dumvec) - if(rik2.gt.abcthr)cycle - rr0ik=DSQRT(rik2)/r0ik - - dumvec=jkvec+ktau-jtau - dumvec=dumvec*dumvec - rjk2=SUM(dumvec) - if(rjk2.gt.abcthr)cycle - rr0jk=DSQRT(rjk2)/r0jk - - - geomean=(rr0ij*rr0ik*rr0jk)**(1./3.) - fdamp=1./(1.+6.*(sr9*geomean)**alp9) - tmp1 = (rij2+rjk2-rik2) - tmp2 = (rij2+rik2-rjk2) - tmp3 = (rik2+rjk2-rij2) - tmp4=rij2*rjk2*rik2 - ang=(0.375d0*tmp1*tmp2*tmp3/tmp4+1.0d0)/tmp4**1.5d0 - - eabc=eabc+c9*fdamp*ang/6.0d0 - - ENDDO !ktauz - ENDDO !ktauy - ENDDO !ktaux - ENDDO !jtauz - ENDDO !jtauy - ENDDO !jtaux - - - ENDDO !iat - - END SUBROUTINE pbcthreebody - - integer function lin(i1,i2) - integer i1,i2,idum1,idum2 - idum1=max(i1,i2) - idum2=min(i1,i2) - lin=idum2+idum1*(idum1-1)/2 - return - end function lin - - subroutine get_dC6_dCNij(maxc,max_elem,c6ab,mxci,mxcj,cni,cnj, - . izi,izj,iat,jat,c6check,dc6i,dc6j) - - IMPLICIT NONE - include 'param' - integer maxc,max_elem - real*8 c6ab(max_elem,max_elem,maxc,maxc,3) - integer mxci,mxcj !mxc(iz(iat)) - real*8 cni,cnj,term - integer iat,jat,izi,izj - real*8 dc6i,dc6j,c6check - - - integer i,j,a,b - real*8 zaehler,nenner,dzaehler_i,dnenner_i,dzaehler_j,dnenner_j - real*8 expterm,cn_refi,cn_refj,c6ref,r - real*8 c6mem,r_save - - - - c6mem=-1.d99 - r_save=9999.0 - zaehler=0.0d0 - nenner=0.0d0 - - dzaehler_i=0.d0 - dnenner_i=0.d0 - dzaehler_j=0.d0 - dnenner_j=0.d0 - - - DO a=1,mxci - DO b=1,mxcj - c6ref=c6ab(izi,izj,a,b,1) - if (c6ref.gt.0) then -! c6mem=c6ref - cn_refi=c6ab(izi,izj,a,b,2) - cn_refj=c6ab(izi,izj,a,b,3) - r=(cn_refi-cni)*(cn_refi-cni)+(cn_refj-cnj)*(cn_refj-cnj) - if (r.lt.r_save) then - r_save=r - c6mem=c6ref - endif - expterm=exp(k3*r) - zaehler=zaehler+c6ref*expterm - nenner=nenner+expterm - expterm=expterm*2.d0*k3 - term=expterm*(cni-cn_refi) - dzaehler_i=dzaehler_i+c6ref*term - dnenner_i =dnenner_i + term - - term=expterm*(cnj-cn_refj) - dzaehler_j=dzaehler_j+c6ref*term - dnenner_j =dnenner_j + term - endif - ENDDO !b - ENDDO !a - - if (nenner.gt.1.0d-99) then - c6check=zaehler/nenner - dc6i=((dzaehler_i*nenner)-(dnenner_i*zaehler)) - . /(nenner*nenner) - dc6j=((dzaehler_j*nenner)-(dnenner_j*zaehler)) - . /(nenner*nenner) - else - c6check=c6mem - dc6i=0.0d0 - dc6j=0.0d0 - endif - end subroutine get_dC6_dCNij - - - subroutine pbcgdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, - . rcov,s6,s18,rs6,rs8,rs10,alp6,alp8,alp10,noabc, - . version,g,disp,stress,sigma,lat,rep_v,rep_cn, - . crit_vdw,crit_cn) - - implicit none - include 'param' - integer n,iz(*),max_elem,maxc,version,mxc(max_elem) - real*8 xyz(3,*),r0ab(max_elem,max_elem),r2r4(*) - real*8 c6ab(max_elem,max_elem,maxc,maxc,3) - real*8 g(3,*),s6,s18,rcov(max_elem) - real*8 rs6,rs8,rs10,alp10,alp8,alp6 - real*8 a1,a2 !BJ-parameters - real*8 bj_dmp6,bj_dmp8 ! precalculated dampingterms - logical noabc -c coversion factors - REAL*8, parameter ::autoang =0.52917726d0 - REAL*8, parameter ::autokcal=627.509541d0 - REAL*8, parameter ::autoev=27.211652d0 - - integer iat,jat,i,j,kat,my,ny,a,b,idum,tau2 - real*8 R0,C6,alp,R42,disp,x1,y1,z1,x2,y2,z2,rr,e6abc,fdum - real*8 dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 - real*8 damp6,damp8,damp9,e6,e8,e10,e12,tmp1 - real*8 s10,s8,gC6(3),term,step,dispr,displ,r235,tmp2 - real*8 cn(n),gx1,gy1,gz1,gx2,gy2,gz2,rthr,testsum - real*8, DIMENSION(3,3) :: lat,stress,sigma,virialstress,lat_1 - real*8, DIMENSION(3,3) :: gC6_stress - integer, DIMENSION(3) :: rep_v,rep_cn - real*8 crit_vdw,crit_cn - integer taux,tauy,tauz - real*8, DIMENSION(3) :: tau,vec12,dxyz,dxyz0 - real*8,external ::volume - real*8 ::outpr(3,3) - real*8, DIMENSION(3,3):: outerprod - - real*8 rij(3),rik(3),rjk(3),r7,r9 - real*8 rik_dist,rjk_dist - real*8 drik,drjk - real*8 rcovij - real*8 dc6,c6chk !d(C6ij)/d(r_ij) - real*8 expterm,dcni - real*8, allocatable,dimension(:,:,:,:) :: drij !d(E)/d(r_ij) derivative wrt. dist. iat-jat - real*8, allocatable,dimension(:,:,:,:) :: dcn !dCN(iat)/d(r_ij) is equal to - real*8 dcnn - !dCN(jat)/d(r_ij) - real*8 :: dc6_rest - integer,external :: lin - real*8,external ::vectorsize - real*8 vec(3),vec2(3),dummy - real*8 dc6i(n) !dC6i(iat) saves dE_dsp/dCN(iat) - real*8 dc6ij(n,n) !dC6(iat,jat)/cCN(iat) in dc6ij(i,j) for ABC-grad - real*8 dc6_rest_sum(n*(n+1)/2) - integer linij,linik,linjk - real*8 abc(3,n) - - real*8 eabc - real*8 gabc(3,n),glatabc(3,3) !threebody gradient - real*8 sigma_abc(3,3) - real*8 labc,rabc - real*8 ,dimension(3) ::ijvec,ikvec,jkvec,jtau,ktau,dumvec - integer jtaux,jtauy,jtauz,ktaux,ktauy,ktauz,mtaux,mtauy,mtauz - integer,dimension(3) :: taumin,taumax - integer mat,linim,linjm,linkm - real*8 rij2,rik2,rjk2,c9,c6ij,c6ik,c6jk,geomean,geomean3 - real*8 rr0ij,rr0jk,rr0ik,dc6iji,dc6ijj - real*8 :: sr9=0.75d0 !inverse of 4/3 - real*8, parameter :: alp9=-16.0d0 - real*8,DIMENSION(n*(n+1)) ::c6save - real*8 abcthr,time1,time2,geomean2,r0av,dc9,dfdmp,dang,ang - integer,dimension(3) ::repv,repmin,repmax,repmin2,repmax2 - -c R^2 cut-off - rthr=crit_vdw - abcthr=crit_cn -! write(*,*)'abcthr:', abcthr**(1./1.) - sigma=0.0d0 - virialstress=0.0d0 - stress=0.0d0 - gabc=0.0d0 - glatabc=0.0d0 - -c testsum=0.0d0 - - if (version.eq.1) then -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -! -! begin ZERO DAMPING GRADIENT -! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - -c precompute for analytical part - call pbcncoord(n,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) - - - s8 =s18 - s10=s18 - allocate(drij(-rep_v(3):rep_v(3),-rep_v(2):rep_v(2), - . -rep_v(1):rep_v(1),n*(n+1)/2)) - - disp=0 - - drij=0.0d0 - dc6_rest=0.0d0 - dc6_rest_sum=0.0d0 - c6save=0.0d0 - kat=0 - dc6i=0.0d0 - - - do iat=1,n - call get_dC6_dCNij(maxc,max_elem,c6ab,mxc(iz(iat)), - . mxc(iz(iat)),cn(iat),cn(iat),iz(iat),iz(iat),iat,iat, - . c6,dc6iji,dc6ijj) - - c6save(lin(iat,iat))=c6 - dc6ij(iat,iat)=dc6iji - r0=r0ab(iz(iat),iz(iat)) - r42=r2r4(iz(iat))*r2r4(iz(iat)) - rcovij=rcov(iz(iat))+rcov(iz(iat)) - - - do taux=-rep_v(1),rep_v(1) - do tauy=-rep_v(2),rep_v(2) - do tauz=-rep_v(3),rep_v(3) - tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) - - -!first dE/d(tau) saved in drij(i,i,counter) - rij=tau - r2=sum(rij*rij) -! if (r2.gt.rthr) cycle - - if (r2.gt.0.1.and.r2.lt.rthr) then - - - r=dsqrt(r2) - r6=r2*r2*r2 - r7=r6*r - r8=r6*r2 - r9=r8*r - -! -! Calculates damping functions: -C DGAS Edit - t6 = (r/(rs6*R0))**(-alp6) - damp6 =1.d0/( 1.d0+6.d0*t6 ) - t8 = (r/(rs8*R0))**(-alp8) - damp8 =1.d0/( 1.d0+6.d0*t8 ) - - drij(tauz,tauy,taux,lin(iat,iat))=drij(tauz,tauy,taux,lin(iat, - . iat)) - . +(-s6*(6.0/(r7)*C6*damp6) ! d(r^(-6))/d(tau) - . -s8*(24.0/(r9)*C6*r42*damp8))*0.5d0 - - - drij(tauz,tauy,taux,lin(iat,iat))=drij(tauz,tauy,taux,lin(iat, - . iat)) - . +(s6*C6/r7*6.d0*alp6*t6*damp6*damp6 !d(f_dmp)/d(tau) - . +s8*C6*r42/r9*18.d0*alp8*t8*damp8*damp8)*0.5d0 - -! -! in dC6_rest all terms BUT C6-term is saved for the kat-loop -! - dc6_rest= - . (s6/r6*damp6+3.d0*s8*r42/r8*damp8)*0.50d0 - - - disp=disp-dc6_rest*c6 ! calculate E_disp for sanity check - - dc6i(iat)=dc6i(iat)+dc6_rest*(dc6iji+dc6ijj) -! if (r2.lt.crit_cn) - dc6_rest_sum(lin(iat,iat))=dc6_rest_sum(lin(iat,iat))+dc6_rest - - - else !r2 < 0.1>rthr - drij(tauz,tauy,taux,lin(iat,iat))=0.0d0 - endif - - - ENDDO !tauz - ENDDO !tauy - ENDDO !taux - -!!!!!!!!!!!!!!!!!!!!!!!!!! -! B E G I N jat L O O P -!!!!!!!!!!!!!!!!!!!!!!!!!! - do jat=1,iat-1 -! -! get_dC6_dCNij calculates the derivative dC6(iat,jat)/dCN(iat) and -! dC6(iat,jat)/dCN(jat). these are saved in dC6ij for the kat loop -! - call get_dC6_dCNij(maxc,max_elem,c6ab,mxc(iz(iat)), - . mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, - . c6,dc6iji,dc6ijj) - - r0=r0ab(iz(jat),iz(iat)) - r42=r2r4(iz(iat))*r2r4(iz(jat)) - rcovij=rcov(iz(iat))+rcov(iz(jat)) - linij=lin(iat,jat) - - dc6ij(iat,jat)=dc6iji - dc6ij(jat,iat)=dc6ijj - c6save(linij)=c6 - do taux=-rep_v(1),rep_v(1) - do tauy=-rep_v(2),rep_v(2) - do tauz=-rep_v(3),rep_v(3) - tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) - - - rij=xyz(:,jat)-xyz(:,iat)+tau - r2=sum(rij*rij) - if (r2.gt.rthr) cycle - - - r=dsqrt(r2) - r6=r2*r2*r2 - r7=r6*r - r8=r6*r2 - r9=r8*r - -! -! Calculates damping functions: - t6 = (r/(rs6*R0))**(-alp6) - damp6 =1.d0/( 1.d0+6.d0*t6 ) - t8 = (r/(rs8*R0))**(-alp8) - damp8 =1.d0/( 1.d0+6.d0*t8 ) - - drij(tauz,tauy,taux,linij)=drij(tauz,tauy,taux, - . linij) - . -s6*(6.0/(r7)*C6*damp6) ! d(r^(-6))/d(r_ij) - . -s8*(24.0/(r9)*C6*r42*damp8) - - drij(tauz,tauy,taux,linij)=drij(tauz,tauy,taux, - . linij) - . +s6*C6/r7*6.d0*alp6*t6*damp6*damp6 !d(f_dmp)/d(r_ij) - . +s8*C6*r42/r9*18.d0*alp8*t8*damp8*damp8 - -! -! in dC6_rest all terms BUT C6-term is saved for the kat-loop -! - dc6_rest= - . (s6/r6*damp6+3.d0*s8*r42/r8*damp8) - - - disp=disp-dc6_rest*c6 ! calculate E_disp for sanity check - - dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji - dc6i(jat)=dc6i(jat)+dc6_rest*dc6ijj -! if (r2.lt.crit_cn) - dc6_rest_sum(linij)=dc6_rest_sum(linij) - . +dc6_rest - - - enddo !tauz - enddo !tauy - enddo !taux - - enddo !jat - - enddo !iat - - elseif (version.eq.2) then - - - -!!!!!!!!!!!!!!!!!!!!!!! -! NOW THE BJ Gradient ! -!!!!!!!!!!!!!!!!!!!!!!! - - - call pbcncoord(n,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) - - a1 =rs6 - a2 =rs8 - s8 =s18 - - allocate(drij(-rep_v(3):rep_v(3),-rep_v(2):rep_v(2), - . -rep_v(1):rep_v(1),n*(n+1)/2)) - disp=0 - drij=0.0d0 - dc6_rest=0.0d0 - dc6_rest_sum=0.0d0 - kat=0 - dc6i=0.0d0 - - do iat=1,n - call get_dC6_dCNij(maxc,max_elem,c6ab,mxc(iz(iat)), - . mxc(iz(iat)),cn(iat),cn(iat),iz(iat),iz(iat),iat,iat, - . c6,dc6iji,dc6ijj) - - dc6ij(iat,iat)=dc6iji - c6save(lin(iat,iat))=c6 - r42=r2r4(iz(iat))*r2r4(iz(iat)) - rcovij=rcov(iz(iat))+rcov(iz(iat)) - - R0=a1*sqrt(3.0d0*r42)+a2 - - do taux=-rep_v(1),rep_v(1) - do tauy=-rep_v(2),rep_v(2) - do tauz=-rep_v(3),rep_v(3) - tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) - -!first dE/d(tau) saved in drij(i,i,counter) - rij=tau - r2=sum(rij*rij) -! if (r2.gt.rthr) cycle - -! if (r2.gt.0.1) then - if (r2.gt.0.1.and.r2.lt.rthr) then -! -! get_dC6_dCNij calculates the derivative dC6(iat,jat)/dCN(iat) and -! dC6(iat,jat)/dCN(jat). these are saved in dC6ij for the kat loop -! - r=dsqrt(r2) - r4=r2*r2 - r6=r4*r2 - r7=r6*r - r8=r6*r2 - r9=r8*r - -! -! Calculates damping functions: - - t6=(r6+R0**6) - t8=(r8+R0**8) - - drij(tauz,tauy,taux,lin(iat,iat))=drij(tauz,tauy,taux,lin(iat, - . iat)) - . -s6*C6*6.0d0*r4*r/(t6*t6)*0.5d0 ! d(1/(r^(6)+R0^6)/d(r) - . -s8*C6*24.0d0*r42*r7/(t8*t8)*0.5d0 - - -! -! in dC6_rest all terms BUT C6-term is saved for the kat-loop -! - dc6_rest= - . (s6/t6+3.d0*s8*r42/t8)*0.50d0 - - - disp=disp-dc6_rest*c6 ! calculate E_disp for sanity check - - dc6i(iat)=dc6i(iat)+dc6_rest*(dc6iji+dc6ijj) - !if(iat.eq.29)then - !endif - -! if (r2.lt.crit_cn) - dc6_rest_sum(lin(iat,iat))=dc6_rest_sum(lin(iat,iat))+ - . dc6_rest - - - else !r2 < 0.1>rthr - drij(tauz,tauy,taux,lin(iat,iat))=0.0d0 - endif - - - ENDDO !tauz - ENDDO !tauy - ENDDO !taux - -!!!!!!!!!!!!!!!!!!!!!!!!!! -! B E G I N jat L O O P -!!!!!!!!!!!!!!!!!!!!!!!!!! - do jat=1,iat-1 -! -! get_dC6_dCNij calculates the derivative dC6(iat,jat)/dCN(iat) and -! dC6(iat,jat)/dCN(jat). these are saved in dC6ij for the kat loop -! - call get_dC6_dCNij(maxc,max_elem,c6ab,mxc(iz(iat)), - . mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, - . c6,dc6iji,dc6ijj) - - r42=r2r4(iz(iat))*r2r4(iz(jat)) - rcovij=rcov(iz(iat))+rcov(iz(jat)) - - R0=a1*dsqrt(3.0d0*r42)+a2 - - linij=lin(iat,jat) - dc6ij(iat,jat)=dc6iji - dc6ij(jat,iat)=dc6ijj - c6save(linij)=c6 - do taux=-rep_v(1),rep_v(1) - do tauy=-rep_v(2),rep_v(2) - do tauz=-rep_v(3),rep_v(3) - tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) - - - rij=xyz(:,jat)-xyz(:,iat)+tau - r2=sum(rij*rij) - if (r2.gt.rthr) cycle - - - r=dsqrt(r2) - r4=r2*r2 - r6=r4*r2 - r7=r6*r - r8=r6*r2 - r9=r8*r - -! -! Calculates damping functions: - t6=(r6+R0**6) - t8=(r8+R0**8) - - - drij(tauz,tauy,taux,linij)=drij(tauz,tauy,taux, - . linij) - . -s6*C6*6.0d0*r4*r/(t6*t6) - . -s8*C6*24.0d0*r42*r7/(t8*t8) - -! -! in dC6_rest all terms BUT C6-term is saved for the kat-loop -! - dc6_rest= - . (s6/t6+3.d0*s8*r42/t8) - - - disp=disp-dc6_rest*c6 ! calculate E_disp for sanity check - - dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji - dc6i(jat)=dc6i(jat)+dc6_rest*dc6ijj -! if (r2.lt.crit_cn) - dc6_rest_sum(lin(iat,jat))=dc6_rest_sum(linij) - . +dc6_rest - - - enddo !tauz - enddo !tauy - enddo !taux - - enddo !jat - - enddo !iat - - endif ! version=1 or 2 - - -! -!!!!!!!!!!!!!!!!!!!!!!! -!! BEGIN Threebody gradient -!!!!!!!!!!!!!!!!!!!!!!! - if (.not.noabc) then - -! write(*,*)'!!!!!!!!!! THREEBODY GRADIENT !!!!!!!!!!' - sr9=0.75d0 - eabc=0.0d0 - abcthr=crit_cn - repv=rep_cn -! write(*,*)'thr:',sqrt(abcthr) - - - do iat=3,n - do jat=2,iat-1 - linij=lin(iat,jat) - ijvec=xyz(:,jat)-xyz(:,iat) - - c6ij=c6save(linij) - do kat=1,jat-1 - linik=lin(iat,kat) - linjk=lin(jat,kat) - ikvec=xyz(:,kat)-xyz(:,iat) - jkvec=xyz(:,kat)-xyz(:,jat) - - c6ik=c6save(linik) - c6jk=c6save(linjk) - c9=-1.0d0*dsqrt(c6ij*c6ik*c6jk) - - do jtaux=-rep_cn(1),rep_cn(1) - repmin(1)=max(-rep_cn(1),jtaux-rep_cn(1)) - repmax(1)=min(rep_cn(1),jtaux+rep_cn(1)) - do jtauy=-rep_cn(2),rep_cn(2) - repmin(2)=max(-rep_cn(2),jtauy-rep_cn(2)) - repmax(2)=min(rep_cn(2),jtauy+rep_cn(2)) - do jtauz=-rep_cn(3),rep_cn(3) - repmin(3)=max(-rep_cn(3),jtauz-rep_cn(3)) - repmax(3)=min(rep_cn(3),jtauz+rep_cn(3)) - jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) - rij2=SUM((ijvec+jtau)*(ijvec+jtau)) - if(rij2.gt.abcthr)cycle - - rr0ij=DSQRT(rij2)/r0ab(iz(iat),iz(jat)) - - - do ktaux=repmin(1),repmax(1) - do ktauy=repmin(2),repmax(2) - do ktauz=repmin(3),repmax(3) - ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) - rik2=SUM((ikvec+ktau)*(ikvec+ktau)) - if(rik2.gt.abcthr)cycle - - dumvec=jkvec+ktau-jtau - rjk2=SUM(dumvec*dumvec) - if(rjk2.gt.abcthr)cycle - rr0ik=dsqrt(rik2)/r0ab(iz(iat),iz(kat)) - rr0jk=dsqrt(rjk2)/r0ab(iz(jat),iz(kat)) - geomean2=(rij2*rjk2*rik2) -! first calculate the three components for the energy calculation fdmp -! and ang - r0av=(rr0ij*rr0ik*rr0jk)**(1.0d0/3.0d0) - damp9=1./(1.+6.*(sr9*r0av)**alp9) !alp9 is already saved with "-" - - geomean=dsqrt(geomean2) - geomean3=geomean*geomean2 - ang=0.375d0*(rij2+rjk2-rik2)*(rij2-rjk2+rik2) - . *(-rij2+rjk2+rik2)/(geomean3*geomean2) - . +1.0d0/(geomean3) - - dc6_rest=ang*damp9 - eabc=eabc+dc6_rest*c9 -! -!start calculating the gradient components dfdmp, dang and dc9 - -!dfdmp is the same for all three distances - dfdmp=2.d0*alp9*(0.75d0*r0av)**(alp9)*damp9*damp9 - -!start calculating the derivatives of each part w.r.t. r_ij - r=dsqrt(rij2) - - - dang=-0.375d0*(rij2**3+rij2**2*(rjk2+rik2) - . +rij2*(3.0d0*rjk2**2+2.0*rjk2*rik2+3.0*rik2**2) - . -5.0*(rjk2-rik2)**2*(rjk2+rik2)) - . /(r*geomean3*geomean2) - - tmp1=-dang*c9*damp9+dfdmp/r*c9*ang - drij(jtauz,jtauy,jtaux,linij)= - . drij(jtauz,jtauy,jtaux,linij)-tmp1 - -!start calculating the derivatives of each part w.r.t. r_ik - - r=dsqrt(rik2) - - - dang=-0.375d0*(rik2**3+rik2**2*(rjk2+rij2) - . +rik2*(3.0d0*rjk2**2+2.0*rjk2*rij2+3.0*rij2**2) - . -5.0*(rjk2-rij2)**2*(rjk2+rij2)) - . /(r*geomean3*geomean2) - - tmp1=-dang*c9*damp9+dfdmp/r*c9*ang -! tmp1=-dc9 - drij(ktauz,ktauy,ktaux,linik)= - . drij(ktauz,ktauy,ktaux,linik)-tmp1 - -! -!start calculating the derivatives of each part w.r.t. r_jk - - r=dsqrt(rjk2) - - dang=-0.375d0*(rjk2**3+rjk2**2*(rik2+rij2) - . +rjk2*(3.0d0*rik2**2+2.0*rik2*rij2+3.0*rij2**2) - . -5.0*(rik2-rij2)**2*(rik2+rij2)) - . /(r*geomean3*geomean2) - - tmp1=-dang*c9*damp9+dfdmp/r*c9*ang - drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)= - . drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)-tmp1 - -!calculating the CN derivative dE_disp(ijk)/dCN(i) - - dc9=dc6ij(iat,jat)/c6ij+dc6ij(iat,kat)/c6ik - dc9=0.5d0*c9*dc9 - dc6i(iat)=dc6i(iat)+dc6_rest*dc9 - - dc9=dc6ij(jat,iat)/c6ij+dc6ij(jat,kat)/c6jk - dc9=0.5d0*c9*dc9 - dc6i(jat)=dc6i(jat)+dc6_rest*dc9 - - dc9=dc6ij(kat,iat)/c6ik+dc6ij(kat,jat)/c6jk - dc9=0.5d0*c9*dc9 - dc6i(kat)=dc6i(kat)+dc6_rest*dc9 - - - enddo !ktauz - enddo !ktauy - enddo !ktauz - enddo !jtauz - enddo !jtauy - enddo !jtaux - enddo !kat - enddo !jat - enddo !iat - -! Now the interaction with jat=iat of the triples iat,iat,kat - DO iat=2,n - jat=iat - linij=lin(iat,jat) - ijvec=0.0d0 - - c6ij=c6save(linij) - DO kat=1,iat-1 - linjk=lin(jat,kat) - linik=linjk - - c6ik=c6save(linik) - c6jk=c6ik - ikvec=xyz(:,kat)-xyz(:,iat) - jkvec=ikvec - c9=-dsqrt(c6ij*c6ik*c6jk) - do jtaux=-repv(1),repv(1) - repmin(1)=max(-repv(1),jtaux-repv(1)) - repmax(1)=min(repv(1),jtaux+repv(1)) - do jtauy=-repv(2),repv(2) - repmin(2)=max(-repv(2),jtauy-repv(2)) - repmax(2)=min(repv(2),jtauy+repv(2)) - do jtauz=-repv(3),repv(3) - repmin(3)=max(-repv(3),jtauz-repv(3)) - repmax(3)=min(repv(3),jtauz+repv(3)) - IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle - jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) - dumvec=jtau - rij2=SUM(dumvec*dumvec) - if(rij2.gt.abcthr)cycle - - rr0ij=DSQRT(rij2)/r0ab(iz(iat),iz(jat)) - - do ktaux=repmin(1),repmax(1) - do ktauy=repmin(2),repmax(2) - do ktauz=repmin(3),repmax(3) -! every result * 0.5 - - ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) - dumvec=ikvec+ktau - dumvec=dumvec*dumvec - rik2=SUM(dumvec) - if(rik2.gt.abcthr)cycle - - dumvec=jkvec+ktau-jtau - dumvec=dumvec*dumvec - rjk2=SUM(dumvec) - if(rjk2.gt.abcthr)cycle - rr0ik=DSQRT(rik2)/r0ab(iz(iat),iz(kat)) - rr0jk=DSQRT(rjk2)/r0ab(iz(jat),iz(kat)) - - - geomean2=(rij2*rjk2*rik2) - r0av=(rr0ij*rr0ik*rr0jk)**(1.0d0/3.0d0) - damp9=1./(1.+6.*(sr9*r0av)**alp9) !alp9 is already saved with "-" - - geomean=dsqrt(geomean2) - geomean3=geomean*geomean2 - ang=0.375d0*(rij2+rjk2-rik2)*(rij2-rjk2+rik2) - . *(-rij2+rjk2+rik2)/(geomean3*geomean2) - . +1.0d0/(geomean3) - - - dc6_rest=ang*damp9/2.0d0 !factor 1/2 for doublecounting - eabc=eabc+dc6_rest*c9 - -! iat=jat - dfdmp=2.d0*alp9*(0.75d0*r0av)**(alp9)*damp9*damp9 - -!start calculating the derivatives of each part w.r.t. r_ij - r=dsqrt(rij2) - - dang=-0.375d0*(rij2**3+rij2**2*(rjk2+rik2) - . +rij2*(3.0d0*rjk2**2+2.0*rjk2*rik2+3.0*rik2**2) - . -5.0*(rjk2-rik2)**2*(rjk2+rik2)) - . /(r*geomean3*geomean2) - - tmp1=-dang*c9*damp9+dfdmp/r*c9*ang - drij(jtauz,jtauy,jtaux,linij)= - . drij(jtauz,jtauy,jtaux,linij)-tmp1/2.0 - -!start calculating the derivatives of each part w.r.t. r_ik - r=dsqrt(rik2) - - - dang=-0.375d0*(rik2**3+rik2**2*(rjk2+rij2) - . +rik2*(3.0d0*rjk2**2+2.0*rjk2*rij2+3.0*rij2**2) - . -5.0*(rjk2-rij2)**2*(rjk2+rij2)) - . /(r*geomean3*geomean2) - - tmp1=-dang*c9*damp9+dfdmp/r*c9*ang - drij(ktauz,ktauy,ktaux,linik)= - . drij(ktauz,ktauy,ktaux,linik)-tmp1/2.0 -! -!start calculating the derivatives of each part w.r.t. r_ik - r=dsqrt(rjk2) - - dang=-0.375d0*(rjk2**3+rjk2**2*(rik2+rij2) - . +rjk2*(3.0d0*rik2**2+2.0*rik2*rij2+3.0*rij2**2) - . -5.0*(rik2-rij2)**2*(rik2+rij2)) - . /(r*geomean3*geomean2) - - tmp1=-dang*c9*damp9+dfdmp/r*c9*ang - - drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)= - . drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)-tmp1/2.0 - - dc9=dc6ij(iat,jat)/c6ij+dc6ij(iat,kat)/c6ik - dc9=0.5d0*c9*dc9 - dc6i(iat)=dc6i(iat)+dc6_rest*dc9 - - dc9=dc6ij(jat,iat)/c6ij+dc6ij(jat,kat)/c6jk - dc9=0.5d0*c9*dc9 - dc6i(jat)=dc6i(jat)+dc6_rest*dc9 - - dc9=dc6ij(kat,iat)/c6ik+dc6ij(kat,jat)/c6jk - dc9=0.5d0*c9*dc9 - dc6i(kat)=dc6i(kat)+dc6_rest*dc9 - - - - - ENDDO !ktauz - ENDDO !ktauy - ENDDO !ktaux - - ENDDO !jtauz - ENDDO !jtauy - ENDDO !jtaux - ENDDO !kat - ENDDO !iat - ! And now kat=jat, but cycling throug all imagecells without jtau=ktau. and jat>iat going though all cells (iat,jat,jat) - ! But this counts only 1/2 - - DO iat=2,n - DO jat=1,iat-1 - kat=jat - linij=lin(iat,jat) - linjk=lin(jat,kat) - linik=linij - - c6ij=c6save(linij) - c6ik=c6ij - - c6jk=c6save(linjk) - ikvec=xyz(:,kat)-xyz(:,iat) - ijvec=ikvec - jkvec=0.0d0 - - c9=-1.0d0*dsqrt(c6ij*c6ik*c6jk) - do jtaux=-repv(1),repv(1) - repmin(1)=max(-repv(1),jtaux-repv(1)) - repmax(1)=min(repv(1),jtaux+repv(1)) - do jtauy=-repv(2),repv(2) - repmin(2)=max(-repv(2),jtauy-repv(2)) - repmax(2)=min(repv(2),jtauy+repv(2)) - do jtauz=-repv(3),repv(3) - repmin(3)=max(-repv(3),jtauz-repv(3)) - repmax(3)=min(repv(3),jtauz+repv(3)) - - jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) - dumvec=ijvec+jtau - dumvec=dumvec*dumvec - rij2=SUM(dumvec) - if(rij2.gt.abcthr)cycle - - rr0ij=SQRT(rij2)/r0ab(iz(iat),iz(jat)) - - do ktaux=repmin(1),repmax(1) - do ktauy=repmin(2),repmax(2) - do ktauz=repmin(3),repmax(3) -! every result * 0.5 - IF (jtaux.eq.ktaux .and. jtauy.eq.ktauy - . .and. jtauz.eq.ktauz) cycle - ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) - dumvec=ikvec+ktau - dumvec=dumvec*dumvec - rik2=SUM(dumvec) - if(rik2.gt.abcthr)cycle - rr0ik=SQRT(rik2)/r0ab(iz(iat),iz(kat)) - - dumvec=jkvec+ktau-jtau - dumvec=dumvec*dumvec - rjk2=SUM(dumvec) - if(rjk2.gt.abcthr)cycle - rr0jk=SQRT(rjk2)/r0ab(iz(jat),iz(kat)) - -! if (rij*rjk*rik.gt.abcthr)cycle - - geomean2=(rij2*rjk2*rik2) - r0av=(rr0ij*rr0ik*rr0jk)**(1.0d0/3.0d0) - damp9=1./(1.+6.d0*(sr9*r0av)**alp9) !alp9 is already saved with "-" - - geomean=dsqrt(geomean2) - geomean3=geomean*geomean2 - ang=0.375d0*(rij2+rjk2-rik2)*(rij2-rjk2+rik2) - . *(-rij2+rjk2+rik2)/(geomean2*geomean3) - . +1.0d0/(geomean3) - dc6_rest=ang*damp9/2.0d0 !factor 1/2 for doublecounting - eabc=eabc+dc6_rest*c9 - - -! jat=kat - dfdmp=2.d0*alp9*(0.75d0*r0av)**(alp9)*damp9*damp9 -!start calculating the derivatives of each part w.r.t. r_ij - r=dsqrt(rij2) - - dang=-0.375d0*(rij2**3+rij2**2*(rjk2+rik2) - . +rij2*(3.0d0*rjk2**2+2.0d0*rjk2*rik2+3.0d0*rik2**2) - . -5.0d0*(rjk2-rik2)**2*(rjk2+rik2)) - . /(r*geomean3*geomean2) - - tmp1=-dang*c9*damp9+dfdmp/r*c9*ang - drij(jtauz,jtauy,jtaux,linij)= - . drij(jtauz,jtauy,jtaux,linij)-tmp1/2.0d0 - -!start calculating the derivatives of each part w.r.t. r_ik - r=dsqrt(rik2) - - - dang=-0.375d0*(rik2**3+rik2**2*(rjk2+rij2) - . +rik2*(3.0d0*rjk2**2+2.0*rjk2*rij2+3.0*rij2**2) - . -5.0*(rjk2-rij2)**2*(rjk2+rij2)) - . /(r*geomean3*geomean2) - - tmp1=-dang*c9*damp9+dfdmp/r*c9*ang -! tmp1=-dc9 - drij(ktauz,ktauy,ktaux,linik)= - . drij(ktauz,ktauy,ktaux,linik)-tmp1/2.0d0 -! -!start calculating the derivatives of each part w.r.t. r_jk - r=dsqrt(rjk2) - - dang=-0.375d0*(rjk2**3+rjk2**2*(rik2+rij2) - . +rjk2*(3.0d0*rik2**2+2.0*rik2*rij2+3.0*rij2**2) - . -5.0d0*(rik2-rij2)**2*(rik2+rij2)) - . /(r*geomean3*geomean2) - - tmp1=-dang*c9*damp9+dfdmp/r*c9*ang - drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)= - . drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)-tmp1/2.0d0 - -!calculating the CN derivative dE_disp(ijk)/dCN(i) - - dc9=dc6ij(iat,jat)/c6ij+dc6ij(iat,kat)/c6ik - dc9=0.5d0*c9*dc9 - dc6i(iat)=dc6i(iat)+dc6_rest*dc9 - - dc9=dc6ij(jat,iat)/c6ij+dc6ij(jat,kat)/c6jk - dc9=0.5d0*c9*dc9 - dc6i(jat)=dc6i(jat)+dc6_rest*dc9 - - dc9=dc6ij(kat,iat)/c6ik+dc6ij(kat,jat)/c6jk - dc9=0.5d0*c9*dc9 - dc6i(kat)=dc6i(kat)+dc6_rest*dc9 - - - - - ENDDO !ktauz - ENDDO !ktauy - ENDDO !ktaux - - ENDDO !jtauz - ENDDO !jtauy - ENDDO !jtaux - ENDDO !kat - ENDDO !iat - - -! And finally the self interaction iat=jat=kat all - - idum=0 - DO iat=1,n - jat=iat - kat=iat - ijvec=0.0d0 - linij=lin(iat,jat) - linik=lin(iat,kat) - linjk=lin(jat,kat) - ikvec=ijvec - jkvec=ikvec - c6ij=c6save(linij) - c6ik=c6ij - c6jk=c6ij - c9=-(DSQRT(c6ij*c6ij*c6ij)) - - do jtaux=-repv(1),repv(1) - repmin(1)=max(-repv(1),jtaux-repv(1)) - repmax(1)=min(repv(1),jtaux+repv(1)) - do jtauy=-repv(2),repv(2) - repmin(2)=max(-repv(2),jtauy-repv(2)) - repmax(2)=min(repv(2),jtauy+repv(2)) - do jtauz=-repv(3),repv(3) - repmin(3)=max(-repv(3),jtauz-repv(3)) - repmax(3)=min(repv(3),jtauz+repv(3)) - IF ((jtaux.eq.0) .and.(jtauy.eq.0) .and.(jtauz.eq.0))cycle !IF iat and jat are the same then cycle - jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) - dumvec=jtau - dumvec=dumvec*dumvec - rij2=SUM(dumvec) - if(rij2.gt.abcthr)cycle - rr0ij=SQRT(rij2)/r0ab(iz(iat),iz(jat)) - - do ktaux=repmin(1),repmax(1) - do ktauy=repmin(2),repmax(2) - do ktauz=repmin(3),repmax(3) - IF ((ktaux.eq.0) .and.( ktauy.eq.0) .and.( ktauz.eq.0))cycle !IF iat and kat are the same then cycle - IF ((ktaux.eq.jtaux) .and. (ktauy.eq.jtauy) - . .and. (ktauz.eq.jtauz)) cycle !If kat and jat are the same then cycle - -! every result * 1/6 becaues every triple is counted twice due to the two loops jtau and ktau going from -repv to repv -> *1/2 -! -!plus 1/3 becaues every triple is three times in each unitcell - ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) - dumvec=ktau - dumvec=dumvec*dumvec - rik2=SUM(dumvec) - if(rik2.gt.abcthr)cycle - rr0ik=SQRT(rik2)/r0ab(iz(iat),iz(kat)) - - dumvec=jkvec+ktau-jtau - dumvec=dumvec*dumvec - rjk2=SUM(dumvec) - if(rjk2.gt.abcthr)cycle - rr0jk=SQRT(rjk2)/r0ab(iz(jat),iz(kat)) - - geomean2=(rij2*rjk2*rik2) - r0av=(rr0ij*rr0ik*rr0jk)**(1.0d0/3.0d0) - damp9=1./(1.+6.*(sr9*r0av)**alp9) !alp9 is already saved with "-" - - geomean=dsqrt(geomean2) - geomean3=geomean*geomean2 - ang=0.375d0*(rij2+rjk2-rik2)*(rij2-rjk2+rik2) - . *(-rij2+rjk2+rik2)/(geomean2*geomean3) - . +1.0d0/(geomean3) - dc6_rest=ang*damp9/6.0d0 - eabc=eabc+c9*dc6_rest - -! iat=jat=kat - dfdmp=2.d0*alp9*(0.75d0*r0av)**(alp9)*damp9*damp9 -!start calculating the derivatives of each part w.r.t. r_ij - - r=dsqrt(rij2) - dang=-0.375d0*(rij2**3+rij2**2*(rjk2+rik2) - . +rij2*(3.0d0*rjk2**2+2.0*rjk2*rik2+3.0*rik2**2) - . -5.0*(rjk2-rik2)**2*(rjk2+rik2)) - . /(r*geomean3*geomean2) - - - tmp1=-dang*c9*damp9+dfdmp/r*c9*ang - drij(jtauz,jtauy,jtaux,linij)= - . drij(jtauz,jtauy,jtaux,linij)-tmp1/6.0d0 - -!start calculating the derivatives of each part w.r.t. r_ik - - r=dsqrt(rik2) - - dang=-0.375d0*(rik2**3+rik2**2*(rjk2+rij2) - . +rik2*(3.0d0*rjk2**2+2.0*rjk2*rij2+3.0*rij2**2) - . -5.0*(rjk2-rij2)**2*(rjk2+rij2)) - . /(r*geomean3*geomean2) - - tmp1=-dang*c9*damp9+dfdmp/r*c9*ang - drij(ktauz,ktauy,ktaux,linik)= - . drij(ktauz,ktauy,ktaux,linik)-tmp1/6.0d0 -! -!start calculating the derivatives of each part w.r.t. r_jk - - r=dsqrt(rjk2) - dang=-0.375d0*(rjk2**3+rjk2**2*(rik2+rij2) - . +rjk2*(3.0d0*rik2**2+2.0*rik2*rij2+3.0*rij2**2) - . -5.0*(rik2-rij2)**2*(rik2+rij2)) - . /(r*geomean3*geomean2) - - tmp1=-dang*c9*damp9+dfdmp/r*c9*ang - drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)= - . drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)-tmp1/6.0d0 - - -!calculating the CN derivative dE_disp(ijk)/dCN(i) - - dc9=dc6ij(iat,jat)/c6ij+dc6ij(iat,kat)/c6ik - dc9=0.5d0*c9*dc9 - dc6i(iat)=dc6i(iat)+dc6_rest*dc9 - - dc9=dc6ij(jat,iat)/c6ij+dc6ij(jat,kat)/c6jk - dc9=0.5d0*c9*dc9 - dc6i(jat)=dc6i(jat)+dc6_rest*dc9 - - dc9=dc6ij(kat,iat)/c6ik+dc6ij(kat,jat)/c6jk - dc9=0.5d0*c9*dc9 - dc6i(kat)=dc6i(kat)+dc6_rest*dc9 - - - - - - ENDDO !ktauz - ENDDO !ktauy - ENDDO !ktaux - ENDDO !jtauz - ENDDO !jtauy - ENDDO !jtaux - - - ENDDO !iat - - - - -! write(*,*)' eabc(gdisp): ',eabc -! write(*,'('' time(abc) '',f6.1)')time2-time1 - disp=disp-eabc ! cbannwarth: the minus is correct here, because the angular term is calculated with 0.375d0 instead of -0.375d0 (c.f., non-periodic code) -! write(*,*)'gdisp:',disp - endif !.not.noabc - - - - sigma_abc=0.0d0 - sigma=0.0d0 - -! After calculating all derivatives dE/dr_ij w.r.t. distances, -! the grad w.r.t. the coordinates is calculated dE/dr_ij * dr_ij/dxyz_i - do iat=2,n - do jat=1,iat-1 - linij=lin(iat,jat) -! write(*,'(3E17.6,XX,2I2)'),drij(0,0,-1:1,lin(iat,jat)),iat,jat - rcovij=rcov(iz(iat))+rcov(iz(jat)) - do taux=-rep_v(1),rep_v(1) - do tauy=-rep_v(2),rep_v(2) - do tauz=-rep_v(3),rep_v(3) - tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) - - rij=xyz(:,jat)-xyz(:,iat)+tau - r2=sum(rij*rij) - if (r2.gt.rthr.or.r2.lt.0.5) cycle - r=dsqrt(r2) - - if (r2.lt.crit_cn) then - expterm=exp(-k1*(rcovij/r-1.d0)) - dcnn=-k1*rcovij*expterm/ - . (r2*(expterm+1.d0)*(expterm+1.d0)) - else - dcnn=0.0d0 - endif - x1=drij(tauz,tauy,taux,linij)+dcnn*(dc6i(iat)+dc6i(jat)) - - vec=x1*rij/r - g(:,iat)=g(:,iat)+vec - g(:,jat)=g(:,jat)-vec - do i=1,3 - do j=1,3 - sigma(j,i)=sigma(j,i)+vec(j)*rij(i) - enddo !j - enddo !i - - - - enddo !tauz - enddo !tauy - enddo !taux - enddo !jat - enddo !iat - - do iat=1,n - rcovij=rcov(iz(iat))+rcov(iz(iat)) - do taux=-rep_v(1),rep_v(1) - do tauy=-rep_v(2),rep_v(2) - do tauz=-rep_v(3),rep_v(3) - if (taux.eq.0.and.tauy.eq.0.and.tauz.eq.0) cycle - - tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) - r2=(sum(tau*tau)) - r=dsqrt(r2) - if (r2.lt.crit_cn) then - expterm=exp(-k1*(rcovij/r-1.d0)) - dcnn=-k1*rcovij*expterm/ - . (r2*(expterm+1.d0)*(expterm+1.d0)) - else - dcnn=0.0d0 - endif - x1=drij(tauz,tauy,taux,lin(iat,iat))+dcnn*dc6i(iat) - vec=x1*tau/r - vec2(1)=taux - vec2(2)=tauy - vec2(3)=tauz - do i=1,3 - do j=1,3 - sigma(j,i)=sigma(j,i)+vec(j)*tau(i) - enddo !j - enddo !i - - - enddo !tauz - enddo !tauy - enddo !taux - - - - enddo !iat - - - - stress=0.0d0 - glatabc=0.0d0 - call inv_cell(lat,lat_1) - do a=1,3 - do b=1,3 - do my=1,3 - stress(a,b)=stress(a,b)-sigma(a,my)*lat_1(b,my) - enddo - enddo !b - enddo !a - - deallocate(drij) - - end subroutine pbcgdisp - - subroutine inv_cell(x,a) !x is normal lat, a is lat^(-1) - IMPLICIT NONE - real*8, intent(in) :: x(3,3) !unitcell vectors in direct space - real*8, intent(out) :: a(3,3) !unitcell vectors in reciprocal space - integer i - real*8 det - - a=0.0 - det=x(1,1)*x(2,2)*x(3,3)+x(1,2)*x(2,3)*x(3,1)+x(1,3)*x(2,1)* - . x(3,2)-x(1,3)*x(2,2)*x(3,1)-x(1,2)*x(2,1)*x(3,3)-x(1,1)* - . x(2,3)*x(3,2) -! write(*,*)'Det:',det - a(1,1)=x(2,2)*x(3,3)-x(2,3)*x(3,2) - a(2,1)=x(2,3)*x(3,1)-x(2,1)*x(3,3) - a(3,1)=x(2,1)*x(3,2)-x(2,2)*x(3,1) - a(1,2)=x(1,3)*x(3,2)-x(1,2)*x(3,3) - a(2,2)=x(1,1)*x(3,3)-x(1,3)*x(3,1) - a(3,2)=x(1,2)*x(3,1)-x(1,1)*x(3,2) - a(1,3)=x(1,2)*x(2,3)-x(1,3)*x(2,2) - a(2,3)=x(1,3)*x(2,1)-x(1,1)*x(2,3) - a(3,3)=x(1,1)*x(2,2)-x(1,2)*x(2,1) - a=a/det - end subroutine inv_cell diff --git a/ABACUS.develop/source/src_pw/diago_cg.cpp b/ABACUS.develop/source/src_pw/diago_cg.cpp index ed6fb16dcc..6d69f022ec 100644 --- a/ABACUS.develop/source/src_pw/diago_cg.cpp +++ b/ABACUS.develop/source/src_pw/diago_cg.cpp @@ -444,7 +444,7 @@ void Diago_CG::schmit_orth //qianrui replace 2021-3-15 char trans2='N'; zgemv_(&trans2,&dim,&m,&NEG_ONE,psi.c,&dmx,lagrange,&inc,&ONE,psi_m,&inc); - psi_norm -= ddot_real(m,lagrange,lagrange); + psi_norm -= ddot_real(m,lagrange,lagrange,false); //====================================================================== /*for (int j = 0; j < m; j++) { @@ -486,23 +486,8 @@ double Diago_CG::ddot_real ( const int &dim, const complex* psi_L, - const complex* psi_R -) -{ - complex result(0,0); - for (int i=0;i Diago_CG::ddot -( - const int & dim, - const complex * psi_L, - const complex * psi_R + const complex* psi_R, + const bool reduce ) { //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< @@ -513,7 +498,7 @@ complex Diago_CG::ddot pL=(double *)psi_L; pR=(double *)psi_R; double result=LapackConnector::dot(dim2,pL,1,pR,1); - Parallel_Reduce::reduce_double_pool( result ); + if(reduce) Parallel_Reduce::reduce_double_pool( result ); return result; //====================================================================== /*complex result(0,0); @@ -524,8 +509,23 @@ complex Diago_CG::ddot Parallel_Reduce::reduce_complex_double_pool( result ); return result.real();*/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> -} // end of ddot +} +complex Diago_CG::ddot +( + const int & dim, + const complex * psi_L, + const complex * psi_R +) +{ + complex result(0, 0); + for (int i = 0; i < dim ; i++) + { + result += conj(psi_L[i]) * psi_R[i] ; + } + Parallel_Reduce::reduce_complex_double_pool( result ); + return result; +} // end of ddot // this return complex Diago_CG::ddot diff --git a/ABACUS.develop/source/src_pw/diago_cg.h b/ABACUS.develop/source/src_pw/diago_cg.h index d389d90422..7065ade9de 100644 --- a/ABACUS.develop/source/src_pw/diago_cg.h +++ b/ABACUS.develop/source/src_pw/diago_cg.h @@ -15,13 +15,15 @@ class Diago_CG static double ddot_real( const int & dim, const complex* psi_L, - const complex* psi_R) ; + const complex* psi_R, + const bool reduce = true) ; static complex ddot( const int & dim, const complex* psi_L, const complex* psi_R ) ; + static complex ddot( const int & dim, const ComplexMatrix &psi, diff --git a/ABACUS.develop/source/src_pw/energy.cpp b/ABACUS.develop/source/src_pw/energy.cpp index 8e77ff7f89..dc09d0d9f0 100644 --- a/ABACUS.develop/source/src_pw/energy.cpp +++ b/ABACUS.develop/source/src_pw/energy.cpp @@ -1,7 +1,3 @@ -//========================================================== -// AUTHOR : Lixin He, mohan -// DATE : 2008-11-21 -//========================================================== #include "tools.h" #include "global.h" #include "energy.h" @@ -141,9 +137,9 @@ void energy::print_etot( { this->print_format("E_vdwD2",evdw); } - if(vdwd3.vdwD3) //jiyy add 2019-05 + if(vdwd3_para.flag_vdwd3) //jiyy add 2019-05, update 2021-05-02 { - this->print_format("E_vdwD3",vdwd3.energy_result); + this->print_format("E_vdwD3",evdw); } this->print_format("E_exx",exx); } diff --git a/ABACUS.develop/source/src_pw/energy.h b/ABACUS.develop/source/src_pw/energy.h index e5759685eb..2e66b8e9cc 100644 --- a/ABACUS.develop/source/src_pw/energy.h +++ b/ABACUS.develop/source/src_pw/energy.h @@ -1,7 +1,3 @@ -//========================================================== -// AUTHOR : Lixin He, mohan -// DATE : 2008-11-21 -//========================================================== #ifndef ENERGY_H #define ENERGY_H #include "tools.h" diff --git a/ABACUS.develop/source/src_pw/forces.cpp b/ABACUS.develop/source/src_pw/forces.cpp index 2b944bf137..2b8d9e46e3 100644 --- a/ABACUS.develop/source/src_pw/forces.cpp +++ b/ABACUS.develop/source/src_pw/forces.cpp @@ -5,6 +5,7 @@ #include "symmetry.h" // new #include "H_XC_pw.h" +#include "../src_global/math_integral.h" double Forces::output_acc = 1.0e-8; // (Ryd/angstrom). @@ -50,9 +51,16 @@ void Forces::init(matrix& force) Forces::print("VDW FORCE (Ry/Bohr)", force_vdw); } } - else if(vdwd3.vdwD3) //jiyy add 2019-05-18 + else if(vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 { - vdwd3.force(1, 0, force_vdw, stress_vdw_pw); + Vdwd3 vdwd3(ucell,vdwd3_para); + vdwd3.cal_force(); + for(int iat=0; iat[1]; GR_index = new int[1]; Bec = new complex[1]; - Ps = new complex[1]; } Hamilt_PW::~Hamilt_PW() @@ -22,7 +21,6 @@ Hamilt_PW::~Hamilt_PW() delete[] spsi; delete[] GR_index; delete[] Bec; - delete[] Ps; } @@ -43,13 +41,11 @@ void Hamilt_PW::allocate( delete[] spsi; delete[] GR_index; delete[] Bec; - delete[] Ps; this->hpsi = new complex [npwx * npol]; this->spsi = new complex [npwx * npol]; this->GR_index = new int[nrxx]; this->Bec = new complex [nkb]; - this->Ps = new complex [nkb * npol]; ZEROS(this->hpsi, npwx * npol); ZEROS(this->spsi, npwx * npol); @@ -135,16 +131,19 @@ void Hamilt_PW::cinitcgg( complex *aux=new complex [dmax*nstart]; complex *paux = aux; complex *ppsi = psi.c; - for(int m=0;mh_psi(ppsi, paux); - paux += dmax; - ppsi += dmax; - } + //qianrui replace it + this->h_psi(psi.c, aux, nstart); + //for(int m=0;mh_psi(ppsi, paux); + // paux += dmax; + // ppsi += dmax; + //} char trans1 = 'C'; char trans2 = 'N'; zgemm_(&trans1,&trans2,&nstart,&nstart,&dmin,&ONE,psi.c,&dmax,aux,&dmax,&ZERO,hc.c,&nstart); hc=transpose(hc,false); + zgemm_(&trans1,&trans2,&nstart,&nstart,&dmin,&ONE,psi.c,&dmax,psi.c,&dmax,&ZERO,sc.c,&nstart); sc=transpose(sc,false); //After psis are strictly normalized, we should use this part. @@ -462,103 +461,157 @@ void Hamilt_PW::s_1psi } -void Hamilt_PW::h_psi(const complex *psi_in, complex *hpsi) +void Hamilt_PW::h_psi(const complex *psi_in, complex *hpsi, const int m) { timer::tick("Hamilt_PW","h_psi",'H'); int i = 0; int j = 0; int ig= 0; - if(NSPIN!=4) ZEROS(hpsi, wf.npw); - else ZEROS(hpsi, wf.npwx * NPOL);//added by zhengdy-soc + //if(NSPIN!=4) ZEROS(hpsi, wf.npw); + //else ZEROS(hpsi, wf.npwx * NPOL);//added by zhengdy-soc + int dmax = wf.npwx * NPOL; //------------------------------------ //(1) the kinetical energy. //------------------------------------ + complex *tmhpsi; + const complex *tmpsi_in; if(T_IN_H) { - for (ig = 0;ig < wf.npw;ig++) - { - hpsi[ig] = wf.g2kin[ig] * psi_in[ig]; - } - //added by zhengdy-soc - if(NSPIN==4) + tmhpsi = hpsi; + tmpsi_in = psi_in; + for(int ib = 0 ; ib < m; ++ib) { - for (ig = wf.npwx;ig < wf.npw + wf.npwx;ig++) + for(ig = 0;ig < wf.npw; ++ig) { - hpsi[ig] = wf.g2kin[ig - wf.npwx] * psi_in[ig]; + tmhpsi[ig] = wf.g2kin[ig] * tmpsi_in[ig]; + } + if(NSPIN==4){ + for(ig=wf.npw; ig < wf.npwx; ++ig) + { + tmhpsi[ig] = 0; + } + tmhpsi +=wf.npwx; + tmpsi_in += wf.npwx; + for (ig = 0;ig < wf.npw ;++ig) + { + tmhpsi[ig] = wf.g2kin[ig] * tmpsi_in[ig]; + } + for(ig=wf.npw; ig < wf.npwx; ++ig) + { + tmhpsi[ig] =0; + } } + tmhpsi += wf.npwx; + tmpsi_in += wf.npwx; } } //------------------------------------ //(2) the local potential. - //------------------------------------ + //----------------------------------- + timer::tick("Hamilt_PW","vloc",'H'); if(VL_IN_H) { - if(NSPIN!=4) + tmhpsi = hpsi; + tmpsi_in = psi_in; + for(int ib = 0 ; ib < m; ++ib) { - ZEROS( UFFT.porter, pw.nrxx); - UFFT.RoundTrip( psi_in, pot.vr_eff1, GR_index, UFFT.porter ); - - for (j = 0;j < wf.npw;j++) - { - hpsi[j] += UFFT.porter[ GR_index[j] ]; - } - } - else - { - complex* porter1 = new complex[pw.nrxx]; - ZEROS( UFFT.porter, pw.nrxx); - ZEROS( porter1, pw.nrxx); - for (int ig=0; ig< wf.npw; ig++) - { - UFFT.porter[ GR_index[ig] ] = psi_in[ig]; - porter1[ GR_index[ig] ] = psi_in[ig + wf.npwx]; + if(NSPIN!=4){ + ZEROS( UFFT.porter, pw.nrxx); + UFFT.RoundTrip( tmpsi_in, pot.vr_eff1, GR_index, UFFT.porter ); + for (j = 0;j < wf.npw;j++) + { + tmhpsi[j] += UFFT.porter[ GR_index[j] ]; + } } - // (2) fft to real space and doing things. - pw.FFT_wfc.FFT3D( UFFT.porter, 1); - pw.FFT_wfc.FFT3D( porter1, 1); - complex sup,sdown; - for (int ir=0; ir< pw.nrxx; ir++) + else { - sup = UFFT.porter[ir] * (pot.vr_eff(0,ir) + pot.vr_eff(3,ir)) + - porter1[ir] * (pot.vr_eff(1,ir) - complex(0.0,1.0) * pot.vr_eff(2,ir)); - sdown = porter1[ir] * (pot.vr_eff(0,ir) - pot.vr_eff(3,ir)) + - UFFT.porter[ir] * (pot.vr_eff(1,ir) + complex(0.0,1.0) * pot.vr_eff(2,ir)); - UFFT.porter[ir] = sup; - porter1[ir] = sdown; - } - // (3) fft back to G space. - pw.FFT_wfc.FFT3D( UFFT.porter, -1); - pw.FFT_wfc.FFT3D( porter1, -1); + complex* porter1 = new complex[pw.nrxx]; + ZEROS( UFFT.porter, pw.nrxx); + ZEROS( porter1, pw.nrxx); + for (int ig=0; ig< wf.npw; ig++) + { + UFFT.porter[ GR_index[ig] ] = tmpsi_in[ig]; + porter1[ GR_index[ig] ] = tmpsi_in[ig + wf.npwx]; + } + // (2) fft to real space and doing things. + pw.FFT_wfc.FFT3D( UFFT.porter, 1); + pw.FFT_wfc.FFT3D( porter1, 1); + complex sup,sdown; + for (int ir=0; ir< pw.nrxx; ir++) + { + sup = UFFT.porter[ir] * (pot.vr_eff(0,ir) + pot.vr_eff(3,ir)) + + porter1[ir] * (pot.vr_eff(1,ir) - complex(0.0,1.0) * pot.vr_eff(2,ir)); + sdown = porter1[ir] * (pot.vr_eff(0,ir) - pot.vr_eff(3,ir)) + + UFFT.porter[ir] * (pot.vr_eff(1,ir) + complex(0.0,1.0) * pot.vr_eff(2,ir)); + UFFT.porter[ir] = sup; + porter1[ir] = sdown; + } + // (3) fft back to G space. + pw.FFT_wfc.FFT3D( UFFT.porter, -1); + pw.FFT_wfc.FFT3D( porter1, -1); - for (j = 0;j < wf.npw;j++) - { - hpsi[j] += UFFT.porter[ GR_index[j] ]; - hpsi[j+wf.npwx] += porter1[ GR_index[j] ]; + for (j = 0;j < wf.npw;j++) + { + tmhpsi[j] += UFFT.porter[ GR_index[j] ]; + } + for (j = 0;j < wf.npw;j++ ) + { + tmhpsi[j+wf.npwx] += porter1[ GR_index[j] ]; + } + delete[] porter1; } - delete[] porter1; + tmhpsi += dmax; + tmpsi_in += dmax; } } + timer::tick("Hamilt_PW","vloc",'H'); //------------------------------------ // (3) the nonlocal pseudopotential. //------------------------------------ + timer::tick("Hamilt_PW","vnl",'H'); if(VNL_IN_H) { if ( ppcell.nkb > 0) { //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - //qianrui improve 2021-3-16 + //qianrui optimize 2021-3-31 int nkb=ppcell.nkb; - ComplexMatrix becp(NPOL,nkb,false); + ComplexMatrix becp(NPOL * m, nkb, false); char transa = 'C'; char transb = 'N'; - zgemm_(&transa,&transb,&nkb,&NPOL,&wf.npw,&ONE,ppcell.vkb.c,&wf.npwx,psi_in,&wf.npwx,&ZERO,becp.c,&nkb); - becp=transpose(becp,false); - Parallel_Reduce::reduce_complex_double_pool( becp.c, ppcell.nkb * NPOL); - this->add_vuspsi(hpsi, becp.c); + if(m==1 && NPOL==1) + { + int inc = 1; + zgemv_(&transa, &wf.npw, &nkb, &ONE, ppcell.vkb.c, &wf.npwx, psi_in, &inc, &ZERO, becp.c, &inc); + } + else + { + int npm = NPOL * m; + zgemm_(&transa,&transb,&nkb,&npm,&wf.npw,&ONE,ppcell.vkb.c,&wf.npwx,psi_in,&wf.npwx,&ZERO,becp.c,&nkb); + //add_vuspsi is moddified, thus tranpose not needed here. + //if(NONCOLIN) + //{ + // ComplexMatrix partbecp(NPOL, nkb ,false); + // for(int ib = 0; ib < m; ++ib) + // { +// + // for ( i = 0;i < NPOL;i++) + // for (j = 0;j < nkb;j++) + // partbecp(i, j) = tmbecp[i*nkb+j]; + // for (j = 0; j < nkb; j++) + // for (i = 0;i < NPOL;i++) + // tmbecp[j*NPOL+i] = partbecp(i, j); + // tmbecp += NPOL * nkb; + // } + //} + } + + Parallel_Reduce::reduce_complex_double_pool( becp.c, nkb * NPOL * m); + this->add_vuspsi(hpsi, becp.c, m); //====================================================================== /*complex *becp = new complex[ ppcell.nkb * NPOL ]; ZEROS(becp,ppcell.nkb * NPOL); @@ -582,56 +635,89 @@ void Hamilt_PW::h_psi(const complex *psi_in, complex *hpsi) //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> } } - + timer::tick("Hamilt_PW","vnl",'H'); timer::tick("Hamilt_PW","h_psi",'H'); return; } -void Hamilt_PW::add_vuspsi(complex *hpsi_in,const complex *becp) +void Hamilt_PW::add_vuspsi(complex *hpsi_in,const complex *becp, const int m) { timer::tick("Hamilt_PW","add_vuspsi",'I'); - ZEROS( Ps, ppcell.nkb * NPOL ); + int nkb = ppcell.nkb; + complex *Ps = new complex [nkb * NPOL * m]; + ZEROS( Ps, NPOL * m * nkb); int sum = 0; int iat = 0; // this function sum up each non-local pseudopotential located in each atom, // all we need to do is put the right Dij coefficient to each becp, which // is calculated before. - for (int it=0; itPs[sum+ip2] += ppcell.deeq(CURRENT_SPIN, iat, ip, ip2) * becp[sum+ip]; - else + if(NSPIN!=4) + { + for (int it=0; itPs[sum+ ip2*2] += ppcell.deeq_nc(0, iat, ip2, ip) * becp[sum+ip*2] - +ppcell.deeq_nc(1, iat, ip2, ip) * becp[sum+ip*2+1]; - this->Ps[sum+ ip2*2+1] += ppcell.deeq_nc(2, iat, ip2, ip) * becp[sum+ip*2] - +ppcell.deeq_nc(3, iat, ip2, ip) * becp[sum+ip*2+1]; - } - }// end ih - }//end jh - if(NSPIN!=4) sum += Nprojs; - else sum += 2 * Nprojs; - ++iat; - } //end na - } //end nt + for(int ib = 0; ib < m ; ++ib) + { + Ps[(sum + ip2) * m + ib] += ppcell.deeq(CURRENT_SPIN, iat, ip, ip2) * becp[ib * nkb + sum + ip]; + }//end ib + }// end ih + }//end jh + sum += Nprojs; + ++iat; + } //end na + } //end nt + } + else + { + for (int it=0; it becp1,becp2; + const int Nprojs = ucell.atoms[it].nh; + for (int ia=0; iaPs[i]*ppcell.vkb(i,ig); + hpsi_in[ig]+=Ps[i]*ppcell.vkb(i,ig); } } */ @@ -639,10 +725,19 @@ void Hamilt_PW::add_vuspsi(complex *hpsi_in,const complex *becp) // use simple method. //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - //qianrui improve 2021-3-16 + //qianrui optimize 2021-3-31 char transa = 'N'; char transb = 'T'; - zgemm_(&transa,&transb,&wf.npw,&NPOL,&ppcell.nkb,&ONE,ppcell.vkb.c,&wf.npwx,Ps,&NPOL,&ONE,hpsi_in,&wf.npwx); + if(NPOL==1 && m==1) + { + int inc = 1; + zgemv_(&transa, &wf.npw, &ppcell.nkb, &ONE, ppcell.vkb.c, &wf.npwx, Ps, &inc, &ONE, hpsi_in, &inc); + } + else + { + int npm = NPOL*m; + zgemm_(&transa,&transb,&wf.npw,&npm,&ppcell.nkb,&ONE,ppcell.vkb.c,&wf.npwx,Ps,&npm,&ONE,hpsi_in,&wf.npwx); + } //====================================================================== /*if(!NONCOLIN) for(int i=0; i *hpsi_in,const complex *becp) } }*/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - + delete []Ps; timer::tick("Hamilt_PW","add_vuspsi",'I'); return; } diff --git a/ABACUS.develop/source/src_pw/hamilt_pw.h b/ABACUS.develop/source/src_pw/hamilt_pw.h index 6113c5ae32..b79d094e2a 100644 --- a/ABACUS.develop/source/src_pw/hamilt_pw.h +++ b/ABACUS.develop/source/src_pw/hamilt_pw.h @@ -50,7 +50,7 @@ class Hamilt_PW complex *hpsi, complex *spsi); - void h_psi( const complex *psi, complex *hpsi); + void h_psi( const complex *psi, complex *hpsi, const int m = 1); // qianrui add a default parameter 2021-3-31 void s_1psi( const int npw, @@ -66,11 +66,9 @@ class Hamilt_PW // hpsi , spsi complex *hpsi; complex *spsi; - complex *Bec; - complex *Ps; - void add_vuspsi(complex *hpsi, const complex *becp); + void add_vuspsi(complex *hpsi, const complex *becp, const int m); private: diff --git a/ABACUS.develop/source/src_pw/ions.cpp b/ABACUS.develop/source/src_pw/ions.cpp index d5b629cd39..26674f83c2 100644 --- a/ABACUS.develop/source/src_pw/ions.cpp +++ b/ABACUS.develop/source/src_pw/ions.cpp @@ -99,10 +99,11 @@ void Ions::opt_ions_pw(void) vdwd2.cal_energy(); en.evdw = vdwd2.get_energy(); } - if(vdwd3.vdwD3) //jiyy add 2019-05-18 + if(vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 { - vdwd3.energy(); - en.evdw = vdwd3.energy_result; + Vdwd3 vdwd3(ucell,vdwd3_para); + vdwd3.cal_energy(); + en.evdw = vdwd3.get_energy(); } @@ -156,29 +157,9 @@ void Ions::opt_ions_pw(void) } - int iat=0; //LiuXh add 20180619 if(CALCULATION=="relax"|| CALCULATION=="md" || CALCULATION=="cell-relax") { - for(int it = 0;it < ucell.ntype;it++) - { - Atom* atom = &ucell.atoms[it]; - for(int ia =0;ia< ucell.atoms[it].na;ia++) - { - CE.pos_old2[3*iat ] = CE.pos_old1[3*iat ]; - CE.pos_old2[3*iat+1] = CE.pos_old1[3*iat+1]; - CE.pos_old2[3*iat+2] = CE.pos_old1[3*iat+2]; - - CE.pos_old1[3*iat ] = CE.pos_now[3*iat ]; - CE.pos_old1[3*iat+1] = CE.pos_now[3*iat+1]; - CE.pos_old1[3*iat+2] = CE.pos_now[3*iat+2]; - - CE.pos_now[3*iat ] = atom->tau[ia].x*ucell.lat0; - CE.pos_now[3*iat+1] = atom->tau[ia].y*ucell.lat0; - CE.pos_now[3*iat+2] = atom->tau[ia].z*ucell.lat0; - - iat++; - } - } + CE.update_all_pos(ucell); } if(pot.out_potential == 2) @@ -404,25 +385,15 @@ bool Ions::force_stress(const int &istep, int &force_step, int &stress_step) // } else { - //stress_step = 1; + ofs_running << " Setup the structure factor in plane wave basis." << endl; pw.setup_structure_factor(); - int iat=0; //LiuXh add 20180619 - for(int it = 0;it < ucell.ntype;it++) - { - Atom* atom = &ucell.atoms[it]; - for(int ia =0;ia< ucell.atoms[it].na;ia++) - { - CE.pos_next[3*iat ] = atom->tau[ia].x*ucell.lat0; - CE.pos_next[3*iat+1] = atom->tau[ia].y*ucell.lat0; - CE.pos_next[3*iat+2] = atom->tau[ia].z*ucell.lat0; - - iat++; - } - } - CE.istep = force_step; - + ofs_running << " Setup the extrapolated charge." << endl; + CE.save_pos_next(ucell); + CE.update_istep(force_step); CE.extrapolate_charge(); + ofs_running << " Setup the Vl+Vh+Vxc according to new structure factor and new charge." << endl; pot.init_pot( istep, pw.strucFac ); + ofs_running << " Setup the new wave functions?" << endl; wf.wfcinit(); ++force_step; return 0; diff --git a/ABACUS.develop/source/src_pw/param b/ABACUS.develop/source/src_pw/param deleted file mode 100644 index 7ad37ca6f1..0000000000 --- a/ABACUS.develop/source/src_pw/param +++ /dev/null @@ -1,15 +0,0 @@ - real*8 k1,k2,k3 - -c global ad hoc parameters - parameter (k1=16.0) - parameter (k2=4./3.) - -c reasonable choices are between 3 and 5 -c this gives smoth curves with maxima around the integer values -c k3=3 give for CN=0 a slightly smaller value than computed -c for the free atom. This also yields to larger CN for atoms -c in larger molecules but with the same chem. environment -c which is physically not right -c values >5 might lead to bumps in the potential - parameter (k3=-4.) - diff --git a/ABACUS.develop/source/src_pw/potential.cpp b/ABACUS.develop/source/src_pw/potential.cpp index c95cffda30..8998db9ffe 100644 --- a/ABACUS.develop/source/src_pw/potential.cpp +++ b/ABACUS.develop/source/src_pw/potential.cpp @@ -117,7 +117,7 @@ void Potential::init_pot( for(int is=0; is rcut) - { - msh = ir + 1; - br = true; - break; - // goto 5; - } // endif - } // enddo - - if (br) - { - // force msh to be odd for simpson integration - msh = 2 * (int)((msh + 1) / 2) - 1; // 5 - } - else - { - msh = mesh ; - } -// cout << " msh=" << msh << endl; -} // end subroutine set_pseudo - -void pseudo_atom::print_pseudo_at(ofstream &ofs) -{ - print_pseudo_h(ofs); - ofs << "\n pseudo_atom : "; - ofs << "\n msh " << msh; -// ofs << "\n nchi " << nchi; - out.printr1_d(ofs, " r : ", r, mesh); - out.printr1_d(ofs, " rab : ", rab, mesh); - out.printr1_d(ofs, " rho_atc : ", rho_atc, mesh); - out.printr1_d(ofs, " rho_at : ", rho_at, mesh); - out.printr1_d(ofs," jchi : ", jchi, nchi); - out.printrm(ofs, " chi : ", chi); - ofs << "\n ----------------------"; -} diff --git a/ABACUS.develop/source/src_pw/pseudo_atom.h b/ABACUS.develop/source/src_pw/pseudo_atom.h deleted file mode 100644 index 470dfc910f..0000000000 --- a/ABACUS.develop/source/src_pw/pseudo_atom.h +++ /dev/null @@ -1,37 +0,0 @@ -#ifndef PSEUDO_ATOM_H -#define PSEUDO_ATOM_H - -#include "tools.h" -#include "pseudopot_upf.h" -#include "pseudo_h.h" - -class pseudo_atom: public pseudo_h -{ - public: - - // - double *r; // radial logaritmic mesh, r[0:mesh-1] - double *rab; // derivative of the radial mesh, rab[0:mesh-1] - - // - double *rho_atc; // radial core charge density, rho_atc[0:mesh-1] - - // - double *rho_at; // radial atomic charge density, rho_at[0:mesh-1] - - // - matrix chi; // radial atomic orbitals, chi(nchi, mesh) - - //other - int msh; // the point at rcut - double rcut; // cut-off radius - - //member functions - pseudo_atom(); - ~pseudo_atom(); - - void set_pseudo_at(const Pseudopot_upf &upf); - void print_pseudo_at(ofstream &ofs); -}; - -#endif diff --git a/ABACUS.develop/source/src_pw/pseudo_h.cpp b/ABACUS.develop/source/src_pw/pseudo_h.cpp deleted file mode 100644 index 885c063829..0000000000 --- a/ABACUS.develop/source/src_pw/pseudo_h.cpp +++ /dev/null @@ -1,164 +0,0 @@ -//========================================================== -// AUTHOR : Lixin He,mohan -// DATE : 2008-11-11 -//========================================================== -#include "xc_type.h" -#include "global.h" -#include "pseudo_h.h" -#include "tools.h" - -pseudo_h::pseudo_h() -{ - els = new string[1]; - lchi = new int[1]; - oc = new double[1]; - jjj = new double[1]; - jchi = new double[1]; - nn = new int[1]; - has_so = false; - zv = 0; -} - -pseudo_h::~pseudo_h() -{ - delete[] els; - delete[] lchi; - delete[] oc; - delete[] jjj; - delete[] jchi; - delete[] nn; -} - -//--------------------------------------------------------------------- -void pseudo_h::set_pseudo_h(const Pseudopot_upf &upf) -{ - // TITLE("pseudo_h::set_pseudo_h"); - // set "is"-th pseudopotential using the Unified Pseudopotential Format - - int i=0; - this->nv = upf.nv;// UPF file version number - this->psd = upf.psd; - this->pp_type = upf.pp_type; - - this->tvanp = upf.tvanp;// if USPP - this->nlcc = upf.nlcc;// Non linear core corrections( bool ?) - - for(int i=0; i<4; i++) - { - this->dft[i] = upf.dft[i]; - } - - this->zv = upf.zp; - this->etotps = upf.etotps; - this->ecutwfc = upf.ecutwfc; - this->ecutrho = upf.ecutrho; - - this->lmax = upf.lmax; - this->mesh = upf.mesh; - - // mohan update 2021-02-22 - // max number of points in the atomic radial mesh - int ndmx = 2000; - if (this->mesh > ndmx) - { - cout << "\n set_pseudo_h, too many grid points,"; - } - - this->nchi = upf.nwfc; - this->nbeta = upf.nbeta; - - delete[] els; - this->els = new string[nchi]; - assert(this->els != 0); - - delete[] lchi; - this->lchi = new int[this->nchi]; - assert(this->lchi != 0); - - delete[] oc; - this->oc = new double[nchi]; - assert(this->oc != 0); - - for (i = 0;i < nchi;i++) - { - this->els[i] = upf.els[i]; - this->lchi[i] = upf.lchi[i]; - this->oc[i] = upf.oc[i]; - } - - delete[] jjj; - this->jjj = new double[nbeta]; - assert(this->jjj != 0); - - delete[] nn; - this->nn = new int[nchi]; - assert(this->nn != 0); - - delete[] jchi; - this->jchi = new double[nchi]; - assert(this->jchi != 0); - - this->has_so = upf.has_so;//added by zhengdy-soc - if (this->has_so) - { - for (i = 0;i < nchi;i++){ - this->nn[i] = upf.nn[i]; - this->jchi[i] = upf.jchi[i]; - } - for (i = 0;i < upf.nbeta;i++) - { - this->jjj[i] = upf.jjj [i]; - } - } - else - { - for (i = 0;i < nchi;i++){ - this->nn[i] = 0; - this->jchi[i] = 0; - } - for (i = 0;i < upf.nbeta;i++) - { - this->jjj[i] = 0; - } - } - - /* - jchi = new double[nwfc]; - if (upf.has_so){ - for(i=0;i -#include -#include - -using namespace std; - -#include "pseudopot_upf.h" - -class pseudo_h -{ -public: - - pseudo_h(); - ~pseudo_h(); - - // - bool has_so; // if .true. includes spin-orbit - int nv; // UPF file version number - string psd; // Element label - string pp_type; // Pseudo type ( NC or US ) - bool tvanp; // .true. if Ultrasoft - bool nlcc; // Non linear core corrections(bool) - string dft[4]; // Exch-Corr type - int zv; // z valence - double etotps; // total energy - double ecutwfc; // suggested cut-off for wfc - double ecutrho; // suggested cut-off for rho - int lmax; // maximum angular momentum component - int mesh; // number of point in the radial mesh - int nchi; // nwfc,number of wavefunctions - int nbeta; // number of projectors - string *els; // els[nchi] - int *lchi; // lchi[nchi] - double *oc; // oc[nchi] - - double *jjj; // total angual momentum, jjj[nbeta] - double *jchi; //jchi(nwfc), added by zhengdy-soc - int *nn; - - // member functions - void set_pseudo_h(const Pseudopot_upf &upf); - void print_pseudo_h(ofstream &ofs); -}; - -#endif // PSEUDOH_H diff --git a/ABACUS.develop/source/src_pw/pseudo_nc.cpp b/ABACUS.develop/source/src_pw/pseudo_nc.cpp index 1c338d6130..36a8787693 100644 --- a/ABACUS.develop/source/src_pw/pseudo_nc.cpp +++ b/ABACUS.develop/source/src_pw/pseudo_nc.cpp @@ -1,40 +1,79 @@ -/* pseudo_nc.cpp */ #include "pseudo_nc.h" #include "global.h" pseudo_nc::pseudo_nc() { -// cout << "\n === pseudo_nc === "; +// pseudo_h + els = new string[1]; + lchi = new int[1]; + oc = new double[1]; + jjj = new double[1]; + jchi = new double[1]; + nn = new int[1]; + has_so = false; + zv = 0; + +// pseudo local parts + vloc_at = new double[1]; + +// pseudo_atom + r = new double[1]; + rab = new double[1]; + rho_at = new double[1]; + rho_atc = new double[1]; + +// pseudo_nc lll = new int[1]; } pseudo_nc::~pseudo_nc() { -// cout << "\n exit pseudo_nc "; +// pseudo_h + delete[] els; + delete[] lchi; + delete[] oc; + delete[] jjj; + delete[] jchi; + delete[] nn; + +// pseudo local parts + delete[] vloc_at; + +// pseudo_atom + delete[] r; + delete[] rab; + delete[] rho_at; + delete[] rho_atc; + +// pseudo_nc delete[] lll; } + + //--------------------------------------------------------------------- void pseudo_nc::set_pseudo_nc(const Pseudopot_upf &upf) { - //----------------------------------------------------------------- - - int i, nb; + TITLE("pseudo_nc","set_pseudo_nc"); + // call subroutines + this->set_pseudo_h(upf); + this->set_pseudo_atom(upf); this->set_pseudo_vl(upf); + delete[] lll; lll = new int[nbeta]; assert(lll != 0); - for (i = 0;i < nbeta;i++) + for (int i = 0;i < nbeta;i++) { lll[i] = upf.lll[i]; } kkbeta = 0; - for (nb = 0;nb < nbeta;nb++) + for (int nb = 0;nb < nbeta;nb++) { kkbeta = (upf.kkbeta[nb] > kkbeta) ? upf.kkbeta[nb] : kkbeta; } @@ -52,7 +91,7 @@ void pseudo_nc::set_pseudo_nc(const Pseudopot_upf &upf) nh = 0; - for (nb = 0; nb < nbeta;nb++) + for (int nb = 0; nb < nbeta;nb++) { nh += 2 * lll [nb] + 1; } @@ -73,3 +112,284 @@ void pseudo_nc::print_pseudo_nc(ofstream &ofs) ofs << "\n ----------------------"; } + +void pseudo_nc::set_pseudo_h(const Pseudopot_upf &upf) +{ + TITLE("pseudo_nc::set_pseudo_h"); + // set pseudopotential for each atom type + // by using the Unified Pseudopotential Format + + this->nv = upf.nv;// UPF file version number + this->psd = upf.psd; + this->pp_type = upf.pp_type; + + this->tvanp = upf.tvanp;// if USPP + this->nlcc = upf.nlcc;// Non linear core corrections( bool ?) + + for(int i=0; i<4; i++) + { + this->dft[i] = upf.dft[i]; + } + + this->zv = upf.zp; + this->etotps = upf.etotps; + this->ecutwfc = upf.ecutwfc; + this->ecutrho = upf.ecutrho; + + this->lmax = upf.lmax; + this->mesh = upf.mesh; + + // mohan update 2021-02-22 + // max number of points in the atomic radial mesh + int ndmx = 2000; + if (this->mesh > ndmx) + { + cout << "\n set_pseudo_h, too many grid points,"; + } + + this->nchi = upf.nwfc; + this->nbeta = upf.nbeta; + + delete[] els; + this->els = new string[nchi]; + assert(this->els != 0); + + delete[] lchi; + this->lchi = new int[this->nchi]; + assert(this->lchi != 0); + + delete[] oc; + this->oc = new double[nchi]; + assert(this->oc != 0); + + for (int i = 0;i < nchi;i++) + { + this->els[i] = upf.els[i]; + this->lchi[i] = upf.lchi[i]; + this->oc[i] = upf.oc[i]; + } + + delete[] jjj; + this->jjj = new double[nbeta]; + assert(this->jjj != 0); + + delete[] nn; + this->nn = new int[nchi]; + assert(this->nn != 0); + + delete[] jchi; + this->jchi = new double[nchi]; + assert(this->jchi != 0); + + this->has_so = upf.has_so;//added by zhengdy-soc + + if (this->has_so) + { + for(int i=0;i < nchi;i++) + { + this->nn[i] = upf.nn[i]; + this->jchi[i] = upf.jchi[i]; + } + for(int i=0;i < upf.nbeta;i++) + { + this->jjj[i] = upf.jjj [i]; + } + } + else + { + for (int i=0; inn[i] = 0; + this->jchi[i] = 0; + } + for (int i=0; ijjj[i] = 0; + } + } + + /* + jchi = new double[nwfc]; + if (upf.has_so){ + for(i=0;ircut = 15.0;//(a.u.); + +// remember to update here if you need it. +// rcut = 25.0; + + OUT(ofs_running,"PAO radial cut off (Bohr)",rcut); + if(rcut <= 0.0) + { + WARNING_QUIT("pseudo_atom::set_pseudo_atom","PAO rcut<=0.0"); + } + + chi.create(nchi, mesh); + + delete[] r; + r = new double[mesh]; + assert(r != 0); + ZEROS(r, mesh); + + delete[] rab; + rab = new double[mesh]; + assert(rab != 0); + ZEROS(rab, mesh); + + delete[] rho_at; + rho_at = new double[mesh]; + assert(rho_at != 0); + ZEROS(rho_at,mesh); + + delete[] rho_atc; + rho_atc = new double[mesh]; + assert(rho_atc != 0); + ZEROS(rho_atc, mesh); + + for (int i = 0;i < nchi;i++) + { + for (int j = 0; j < mesh; j++) + { + chi(i, j) = upf.chi(i, j); + } + } + + for (int i = 0;i < mesh;i++) + { + r [i] = upf.r [i]; + rab[i] = upf.rab[i]; + rho_at [i] = upf.rho_at [i]; + } + + // nlcc: non-linear core corrections + // rho_atc: core atomic charge + if (nlcc) + { + for (int i = 0;i < mesh;i++) + { + rho_atc[i] = upf.rho_atc[i]; + } + } + else + { + for (int i = 0;i < upf.mesh;i++) + { + rho_atc[i] = 0.0; + } + } // end if + + + bool br = false; + + this->msh = 0; + + for (int ir = 0;ir < mesh;ir++) + { + if (r [ir] > rcut) + { + msh = ir + 1; + br = true; + break; + } + } + + if (br) + { + // force msh to be odd for simpson integration + msh = 2 * (int)((msh + 1) / 2) - 1; // 5 + } + else + { + msh = mesh ; + } + + return; +} // end subroutine set_pseudo + + + +void pseudo_nc::set_pseudo_vl(const Pseudopot_upf &upf) +{ + TITLE("pseudo_nc","set_pseudo_vl"); + + assert(mesh>0);//mohan add 2021-05-01 + + delete[] vloc_at; + vloc_at = new double[mesh]; + assert(vloc_at != 0); + + for (int i = 0;i < mesh;i++) + { + vloc_at[i] = upf.vloc[i]; + } + + return; +} + + +void pseudo_nc::print_pseudo_atom(ofstream &ofs) +{ + print_pseudo_h(ofs); + ofs << "\n pseudo_atom : "; + ofs << "\n msh " << msh; +// ofs << "\n nchi " << nchi; + out.printr1_d(ofs, " r : ", r, mesh); + out.printr1_d(ofs, " rab : ", rab, mesh); + out.printr1_d(ofs, " rho_atc : ", rho_atc, mesh); + out.printr1_d(ofs, " rho_at : ", rho_at, mesh); + out.printr1_d(ofs," jchi : ", jchi, nchi); + out.printrm(ofs, " chi : ", chi); + ofs << "\n ----------------------"; +} + + +void pseudo_nc::print_pseudo_vl(ofstream &ofs) +{ + ofs << "\n pseudo_vl:"; + print_pseudo_atom(ofs); + out.printr1_d(ofs, "vloc_at : ", vloc_at, mesh); + ofs << "\n ----------------------------------- "; +} + +void pseudo_nc::print_pseudo_h(ofstream &ofs) +{ + ofs << "\n pseudo_info :"; + ofs << "\n nv " << nv; + ofs << "\n psd " << psd; + ofs << "\n pp_type " << pp_type; + ofs << "\n tvanp " << tvanp; + ofs << "\n nlcc " << nlcc; + ofs << "\n dft " << dft; + ofs << "\n zv " << zv; + ofs << "\n etotps " << etotps; + ofs << "\n ecutwfc " << ecutwfc; + ofs << "\n ecutrho " << ecutrho; + ofs << "\n lmax " << lmax; + ofs << "\n mesh " << mesh; + ofs << "\n nchi " << nchi; + ofs << "\n nbeta " << nbeta; +// out.printr1_d(ofs," els: ", els, nchi); + out.printr1_d(ofs, " lchi: ", lchi, nchi); + out.printr1_d(ofs, " oc: ", oc, nchi); + ofs << "\n ----------------------"; +} + diff --git a/ABACUS.develop/source/src_pw/pseudo_nc.h b/ABACUS.develop/source/src_pw/pseudo_nc.h index 80b8f4f61d..95582ae839 100644 --- a/ABACUS.develop/source/src_pw/pseudo_nc.h +++ b/ABACUS.develop/source/src_pw/pseudo_nc.h @@ -2,28 +2,83 @@ #define PSEUDO_NC_H #include "tools.h" -#include "pseudopot_upf.h" -#include "pseudo_vl.h" +#include "../src_io/read_pp.h" -class pseudo_nc: public pseudo_vl +//----------------------------------------- +// read in norm conserving pseudopotentials +// mohan update 2021-05-01 +//----------------------------------------- +class pseudo_nc { public: pseudo_nc(); ~pseudo_nc(); + // + bool has_so; // if .true. includes spin-orbit + int nv; // UPF file version number + string psd; // Element label + string pp_type; // Pseudo type ( NC or US ) + bool tvanp; // .true. if Ultrasoft + bool nlcc; // Non linear core corrections(bool) + string dft[4]; // Exch-Corr type + int zv; // z valence + double etotps; // total energy + double ecutwfc; // suggested cut-off for wfc + double ecutrho; // suggested cut-off for rho + int lmax; // maximum angular momentum component + int mesh; // number of point in the radial mesh + int nchi; // nwfc,number of wavefunctions + int nbeta; // number of projectors + string *els; // els[nchi] + int *lchi; // lchi[nchi] + double *oc; // oc[nchi] + + double *jjj; // total angual momentum, jjj[nbeta] + double *jchi; //jchi(nwfc), added by zhengdy-soc + int *nn; + + // Local pseudopotentials + double *vloc_at; // [mesh], local potential( = pseudopot_upf.vloc ) + + // + double *r; // radial logaritmic mesh, r[0:mesh-1] + double *rab; // derivative of the radial mesh, rab[0:mesh-1] + + // + double *rho_atc; // radial core charge density, rho_atc[0:mesh-1] + + // + double *rho_at; // radial atomic charge density, rho_at[0:mesh-1] + + // + matrix chi; // radial atomic orbitals, chi(nchi, mesh) + + //other + int msh; // number of points up to rcut + double rcut; // cut-off radius + + // int *lll; // lll(nbeta), angular momentum of the beta function int kkbeta; // kkbeta(nbeta), point where the beta are zero // matrix dion; // dion(nbeta,nbeta) - matrix betar; //(nbeta, mesh), radial beta_{mu} functions + matrix betar; // (nbeta, mesh), radial beta_{mu} functions // other int nh; // number of beta functions per atomic type + void set_pseudo_h(const Pseudopot_upf &upf); + void set_pseudo_atom(const Pseudopot_upf &upf); + void set_pseudo_vl(const Pseudopot_upf &upf); void set_pseudo_nc(const Pseudopot_upf &upf); + + void print_pseudo_h(ofstream &ofs); + void print_pseudo_atom(ofstream &ofs); + void print_pseudo_vl(ofstream &ofs); void print_pseudo_nc(ofstream &ofs); }; diff --git a/ABACUS.develop/source/src_pw/pseudo_us.cpp b/ABACUS.develop/source/src_pw/pseudo_us.cpp deleted file mode 100644 index 2bdabf1615..0000000000 --- a/ABACUS.develop/source/src_pw/pseudo_us.cpp +++ /dev/null @@ -1,73 +0,0 @@ -#include "../src_io/output.h" -#include "pseudo_us.h" - -pseudo_us::pseudo_us() -{ -// cout << "\n === pseudo_us === "; - rinner = new double[1]; -} - -pseudo_us::~pseudo_us() -{ -// cout << "\n exit pseudo_us "; - delete[] rinner; -} - -//--------------------------------------------------------------------- -void pseudo_us::set_pseudo_us(const Pseudopot_upf &upf) -{ -// cout << "\n === set_pseudo_us() === "; - //int i; - - this->set_pseudo_nc(upf); - -/* nqlc = upf.nqlc; - nqf = upf.nqf; - - delete[] rinner; - rinner = new double[nqlc]; - - for (i = 0;i < nqlc;i++) - { - this->rinner[i] = upf.rinner[i]; - } - - if (nbeta > 0) - { - this->qqq.create(nbeta, nbeta); - this->qqq = upf.qqq; - } - - if (mesh > 0 && nbeta > 0) - { - this->qfunc.create(nbeta, nbeta, mesh); - this->qfunc = upf.qfunc; - } - - this->qfcoef.create(nbeta, nbeta, upf.qfcoef.getBound3(), upf.qfcoef.getBound4() ); - this->qfcoef = upf.qfcoef; -*/ - -// if (lspinorb && !upf.has_so) // see USE spin_orb -// cout << "\n upf_to_internal,At least one non s.o. pseudo,"; //-1); -// -// lspinorb=lspinorb && upf.has_so; -// cout << "\n End set_pseudo_us() " << endl; -} // end subroutine set_pseudo_upf - -void pseudo_us::print_pseudo_us(ofstream &ofs) -{ - ofs << "\n\n internal format for pseudopotential "; - output out; - print_pseudo_nc(ofs); - ofs << "\n pseudo_us : "; - ofs << "\n nqf " << nqf - << "\n nqlc " << nqlc; - out.printr1_d(ofs, " rinner : ", rinner, nbeta); - out.printrm(ofs, " qqq : ", qqq); - out.printr3_d(ofs, " qfunc : ", qfunc); - out.printr4_d(ofs, " qfcoef : ", qfcoef); - ofs << "\n ----------------------\n"; -} - - diff --git a/ABACUS.develop/source/src_pw/pseudo_us.h b/ABACUS.develop/source/src_pw/pseudo_us.h deleted file mode 100644 index 3ee83b0d9d..0000000000 --- a/ABACUS.develop/source/src_pw/pseudo_us.h +++ /dev/null @@ -1,35 +0,0 @@ -#ifndef PSEUDO_US_H -#define PSEUDO_US_H - -#include "tools.h" -#include "pseudopot_upf.h" -#include "pseudo_nc.h" - -class pseudo_us: public pseudo_nc -{ - public: - - pseudo_us(); - ~pseudo_us(); - - // - int nqf; - - // - double *rinner; // rinner(0:2*lmax) - matrix qqq; // qqq(nbeta,nbeta) - realArray qfunc; // qfunc(mesh,nbeta,nbeta) - - // - realArray qfcoef; // qfcoef(nqf,0:2*lmax,nbeta,nbeta) - - // other ? - int nqlc; // number of angular momenta in Q - - void set_pseudo_us(const Pseudopot_upf &upf); - - void print_pseudo_us(ofstream &ofs); - -}; - -#endif //PSEUDO_US_H diff --git a/ABACUS.develop/source/src_pw/pseudo_vl.cpp b/ABACUS.develop/source/src_pw/pseudo_vl.cpp deleted file mode 100644 index 5885eab99d..0000000000 --- a/ABACUS.develop/source/src_pw/pseudo_vl.cpp +++ /dev/null @@ -1,39 +0,0 @@ -/* pseudo_vl.cpp */ - -#include "pseudo_vl.h" -#include "global.h" - -pseudo_vl::pseudo_vl() -{ - vloc_at = new double[1]; -} - -pseudo_vl::~pseudo_vl() -{ - delete[] vloc_at; -} - -//--------------------------------------------------------------------- -void pseudo_vl::set_pseudo_vl(const Pseudopot_upf &upf) -{ -// cout << "\n === set_pseudo_vl() === "; - this->set_pseudo_at(upf); - - delete[] vloc_at; - vloc_at = new double[mesh]; - assert(vloc_at != 0); - - for (int i = 0;i < mesh;i++) - { - vloc_at[i] = upf.vloc[i]; - } -// cout << "\n End set_pseudo_vl() " << endl; -} - -void pseudo_vl::print_pseudo_vl(ofstream &ofs) -{ - ofs << "\n pseudo_vl:"; - print_pseudo_at(ofs); - out.printr1_d(ofs, "vloc_at : ", vloc_at, mesh); - ofs << "\n ----------------------------------- "; -} diff --git a/ABACUS.develop/source/src_pw/pseudo_vl.h b/ABACUS.develop/source/src_pw/pseudo_vl.h deleted file mode 100644 index 458cf14084..0000000000 --- a/ABACUS.develop/source/src_pw/pseudo_vl.h +++ /dev/null @@ -1,20 +0,0 @@ -#ifndef PSEUDO_VL_H -#define PSEUDO_VL_H - -#include "pseudopot_upf.h" -#include "pseudo_atom.h" - -class pseudo_vl: public pseudo_atom -{ -public: - - double *vloc_at; // [mesh], local potential( = pseudopot_upf.vloc ) - - pseudo_vl(); - ~pseudo_vl(); - - void set_pseudo_vl(const Pseudopot_upf &upf); - void print_pseudo_vl(ofstream &ofs); -}; - -#endif // PSEUDO_VL_H diff --git a/ABACUS.develop/source/src_pw/pseudopot_upf.cpp b/ABACUS.develop/source/src_pw/pseudopot_upf.cpp deleted file mode 100644 index 2b6a76f8fa..0000000000 --- a/ABACUS.develop/source/src_pw/pseudopot_upf.cpp +++ /dev/null @@ -1,2298 +0,0 @@ -//========================================================== -// Author: Lixin He,mohan -// DATE : 2009-02-26 -//========================================================== -#include "../src_io/output.h" -#include "pseudopot_upf.h" -#include -#include -#include -#include -#include -#include // Peize Lin fix bug about strcpy 2016-08-02 - -int Number[2]; - -using namespace std; - -Pseudopot_upf::Pseudopot_upf() -{ - this->els = new string[1]; - this->lchi = new int[1]; - this->oc = new double[1]; - - this->r = new double[1]; - this->rab = new double[1]; - this->vloc = new double[1]; - - this->kkbeta = new int[1]; - this->lll = new int[1]; - - this->rho_at = new double[1]; - this->rho_atc = new double[1]; - - this->nn = new int[1];//zhengdy-soc - this->jchi = new double[1]; - this->jjj = new double[1]; - - functional_error = 0;//xiaohui add 2015-03-24 -} - -Pseudopot_upf::~Pseudopot_upf() -{ - delete [] els; //header_15 - delete [] lchi; //header_16 - delete [] oc; //header_17 - - delete [] r; //mesh_1 - delete [] rab; //mesh_2 - delete [] vloc; //local_1 - - delete [] kkbeta; // nl_1 - delete [] lll; // nl_2 - - delete [] rho_at;// psrhoatom_1 - delete [] rho_atc; - - delete [] nn; - delete [] jjj; - delete [] jchi; -} - -int Pseudopot_upf::init_pseudo_reader(const string &fn) -{ - if(test_pp) TITLE("Pseudopot_upf","init"); - // First check if this pseudo-potential has spin-orbit information - ifstream ifs(fn.c_str(), ios::in); - - if (!ifs) - { - // can't find the file. - return 1; - } - - //cout << "global_pseudo_type =" << global_pseudo_type << endl; - if(global_pseudo_type=="auto") //{zws - { - set_pseudo_type(fn); - } //} - - // read in the .UPF type of pseudopotentials - if(global_pseudo_type=="upf") - { - int info = read_pseudo_upf(ifs); - //this->print_pseudo_upf(ofs_running); - return info; - } - // read in the .vwr type of pseudopotentials - else if(global_pseudo_type=="vwr") - { - int info = read_pseudo_vwr(ifs); - // this->print_pseudo_upf(ofs_running); - return info; - } - else if(global_pseudo_type=="upf201") - { - int info = read_pseudo_upf201(ifs); - //this->print_pseudo_upf(ofs_running); - return info; - } - - - - - return 0; -} - - -//---------------------------------------------------------- -// setting the type of the pseudopotential file -//---------------------------------------------------------- -int Pseudopot_upf::set_pseudo_type(const string &fn) //{zws add -{ - ifstream pptype_ifs(fn.c_str(), ios::in); - string dummy, strversion; - //int ierr = 0; - - if (pptype_ifs.good()) - { - getline(pptype_ifs,dummy); - //cout << "dummy : " << dummy << endl; - //if ( dummy == "" ) - //{ - // global_pseudo_type = "upf"; - //} - - stringstream wdsstream(dummy); - getline(wdsstream,strversion,'"'); - getline(wdsstream,strversion,'"'); - //cout << "strversi:" << strversion << endl; - - if ( trim(strversion) == "2.0.1" ) - { - global_pseudo_type = "upf201"; - } - else - { - global_pseudo_type = "upf"; - } - } - return 0; -} - -string& Pseudopot_upf::trim(string &in_str) -{ - static const string deltri = " \t" ; // delete tab or space - string::size_type position = in_str.find_first_of(deltri, position); - if (position == string::npos) - return in_str; - return trim(in_str.erase(position, 1) ); -} - -string Pseudopot_upf::trimend(string &in_str) -{ - const string &deltri =" \t" ; - string::size_type position = in_str.find_last_not_of(deltri)+1; - //cout << "--" << position << "--" << endl; - string tmpstr=in_str.erase(position); - //cout << "--" << tmpstr << "--" << endl; - return tmpstr.erase(0,tmpstr.find_first_not_of(deltri)); -} //}zws - - - -//---------------------------------------------------------- -// This code is used to read in vwr pseudopotential format, -// which is used in PEtot mostly. Now I only use LDA, so if -// PBE or other functionals are used, one needs to change -// the following code. The vwr format needs we to generate -// NL projectors by ourself. One way to check this is correct -// is to use opium to generate .ncpp pseudopotential first, -// which contains the same informaiton in vwr, then we had -// both UPF format from upftools in Quantum Espresso and -// we can write a short code to transform ncpp to vwr. -// Then compare the two results. -// mohan 2013-05-25 -//----------------------------------------------------------- -int Pseudopot_upf::read_pseudo_vwr(ifstream &ifs) -{ - ofs_running << " -------------------------------------------------" << endl; - cout << " READ IN VWR TYPE PSEUDOPOTENTIALS." << endl; - ofs_running << " Read in vwr type pseudopotentials " << endl; - - - // -------------------------------------- - // (1) read in data - // -------------------------------------- - this->dft[0]="SLA"; - this->dft[1]="PZ"; - this->dft[2]="NOGX"; - this->dft[3]="NOGC"; - this->pp_type="NC"; - this->tvanp=false; - ofs_running << " Always use PZ-LDA by now." << endl; - - - // (1) read in mesh - string value; - int length=0; - ifs >> value; length = value.find(","); value.erase(length,1); - mesh = std::atoi( value.c_str() ); - //the mesh should be odd, which is forced in Simpson integration - if(mesh%2==0) - { - mesh=mesh-1; - ofs_running << " Mesh number - 1, because we need odd number, \n this may affect some polar atomic orbitals." << endl; - } - ofs_running << setw(15) << "MESH" << setw(15) << mesh << endl; - // (2) read in nlcc: nonlinear core correction - ifs >> value; length = value.find(","); value.erase(length,1); - nlcc = std::atoi( value.c_str() ); - ofs_running << setw(15) << "NLCC" << setw(15) << nlcc << endl; - // (3) iatom : index for atom - ifs >> value; length = value.find(","); value.erase(length,1); - psd = value; - ofs_running << setw(15) << "ATOM" << setw(15) << psd << endl; - // (4) valence electron number - ifs >> value; length = value.find(","); value.erase(length,1); - zp = std::atoi( value.c_str() ); - ofs_running << setw(15) << "Z(VALENCE)" << setw(15) << zp << endl; - // (5) spd_loc, which local pseudopotential should I choose - ifs >> value; length = value.find(","); value.erase(length,1); - spd_loc = std::atoi( value.c_str() ); - ofs_running << setw(15) << "LOC(spd)" << setw(15) << spd_loc << endl; - // (6) read in the occupations - double* tmp_oc = new double[3]; - ifs >> value; length = value.find(","); value.erase(length,1); - tmp_oc[0]= std::atoi( value.c_str() ); - ifs >> value; length = value.find(","); value.erase(length,1); - tmp_oc[1]= std::atoi( value.c_str() ); - ifs >> value; length = value.find(","); value.erase(length,1); - tmp_oc[2]= std::atoi( value.c_str() ); - ofs_running << setw(15) << "OCCUPATION" << setw(15) << tmp_oc[0] - << setw(15) << tmp_oc[1] << setw(15) << tmp_oc[2] << endl; - // (7) spin orbital - ifs >> has_so; - - - // label to count the projector or atomic wave functions - getline(ifs,value); - int iref_s, iref_p, iref_d; - ifs >> iref_s >> iref_p >> iref_d; - ofs_running << setw(15) << "Vnl_USED" << setw(15) << iref_s - << setw(15) << iref_p << setw(15) << iref_d << endl; - if(spd_loc==1) iref_s=0; - else if(spd_loc==2) iref_p=0; - else if(spd_loc==3) iref_d=0; - ifs >> iTB_s >> iTB_p >> iTB_d; - ofs_running << setw(15) << "Orb_USED" << setw(15) << iTB_s - << setw(15) << iTB_p << setw(15) << iTB_d << endl; - - - // calculate the number of wave functions - this->nwfc = 0; - if(iTB_s) ++nwfc; - if(iTB_p) ++nwfc; - if(iTB_d) ++nwfc; - ofs_running << setw(15) << "NWFC" << setw(15) << nwfc << endl; - // allocate occupation number array for wave functions - delete[] this->oc; - delete[] els; - this->oc = new double[nwfc]; - els = new string[nwfc]; - // set the value of occupations - delete[] lchi; - lchi = new int[nwfc]; - int iwfc=0; - if(iTB_s){oc[iwfc]=tmp_oc[0];lchi[iwfc]=0;els[iwfc]="S";++iwfc;} - if(iTB_p){oc[iwfc]=tmp_oc[1];lchi[iwfc]=1;els[iwfc]="P";++iwfc;} - if(iTB_d){oc[iwfc]=tmp_oc[2];lchi[iwfc]=2;els[iwfc]="D";++iwfc;} - delete[] tmp_oc; - getline(ifs,value); - - - // global variables that will be used - // in other classes. - delete[] r; - delete[] rab; - delete[] vloc; - this->r = new double[mesh]; - this->rab = new double[mesh]; - this->vloc = new double[mesh]; - ZEROS(r,mesh); - ZEROS(rab,mesh); - ZEROS(vloc,mesh); - delete[] rho_at; - delete[] rho_atc; - rho_at = new double[mesh]; - rho_atc = new double[mesh]; - ZEROS(rho_at, mesh); - ZEROS(rho_atc, mesh); - // local variables in this function - this->vs = new double[mesh]; - this->vp = new double[mesh]; - this->vd = new double[mesh]; - this->ws = new double[mesh]; - this->wp = new double[mesh]; - this->wd = new double[mesh]; - ZEROS(vs,mesh); - ZEROS(vp,mesh); - ZEROS(vd,mesh); - ZEROS(ws,mesh); - ZEROS(wp,mesh); - ZEROS(wd,mesh); - string line; - if(spd_loc>0 && nlcc==0) - { - for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] - >> ws[ir] >> wp[ir] >> wd[ir]; - getline(ifs, line); - } - } - else if(spd_loc==0 && nlcc==0) - { - for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] - >> ws[ir] >> wp[ir] >> wd[ir] >> vloc[ir]; - getline(ifs, line); - } - } - else if(spd_loc>0 && nlcc==1) - { - for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] - >> ws[ir] >> wp[ir] >> wd[ir] >> rho_atc[ir]; - getline(ifs, line); - } - } - else if(spd_loc==0 && nlcc==1) - { - for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] - >> ws[ir] >> wp[ir] >> wd[ir] >> vloc[ir] >> rho_atc[ir]; - getline(ifs, line); - } - } - // Hartree to Rydberg - for(int ir=0; ir 0.2 && (iTB_s==1 || iref_s==1)) {return 3;} - if( abs(unitp-1.0) > 0.2 && (iTB_p==1 || iref_p==1)) {return 3;} - if( abs(unitd-1.0) > 0.2 && (iTB_d==1 || iref_d==1)) {return 3;} - - - // calculate the phi*r*sqrt(4pi) - this->chi.create(nwfc,mesh); - for(int ir=0; irnbeta = 0; - if(iref_s==1) ++nbeta; // add one s projector - if(iref_p==1) ++nbeta; // add one p projector - if(iref_d==1) ++nbeta; // add one p projector - ofs_running << setw(15) << "NPROJ" << setw(15) << nbeta << endl; - this->nd = this->nbeta; - ofs_running << setw(15) << "N-Dij" << setw(15) << nd << endl; - // calculate the angular momentum for each beta - delete[] lll; - lll = new int[nbeta]; - int icount=0; - if(iref_s==1) {lll[icount]=0; ++icount;}// s projector - if(iref_p==1) {lll[icount]=1; ++icount;}// p projector - if(iref_d==1) {lll[icount]=2; ++icount;}// p projector - for(int i=0; i integration must have 4pi, - // this 4pi is also needed in < phi | phi > = 1 integration. - // However, this phi has sqrt(sphi) already because I - // found < phi | phi > = 1 directly. - ofs_running << " Projector index = " << ib+1 << ", L = " << lnow << endl; - for(int ir=2; ir=0.0) dion(ib,ib) = 1.0; - //!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - // suppose wave function have sqrt(4pi) already - //!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - coef=1.0/sqrt(abs(coef)); - ofs_running << setw(25) << "1/sqrt()" << setw(15) << coef << endl; - for(int ir=0; ir2) - { -// beta(ib,ir) *= 0.0; // for test, disable Non-local - } - // --------- FOR TEST --------- - } - - } - - // print out the projector. - /* - ofs_running << " Nonlocal projector : " << endl; - for(int ir=0; irhas_so = false; - - //addinfo_loop - ifs.rdstate(); - - while (ifs.good()) - { - ifs >> dummy; - if(dummy=="") - { - ierr = 1; - break; - } - ifs.rdstate(); - } - - if (ierr == 1) - { - has_so = true; - } - - // Search for Header - // This version doesn't use the new routine SCAN_BEGIN - // because this search must set extra flags for - // compatibility with other pp format reading - - ierr = 0; - - ifs.clear(); - ifs.seekg(0); - ifs.rdstate(); - - // header_loop: - while (ifs.good()) - { - ifs >> dummy; - if(dummy=="") - { - ierr = 1; - read_pseudo_header(ifs); - SCAN_END(ifs, ""); - break; - } - } - - if (ierr == 0) - { - // 2: something in pseudopotential file not match. - return 2; - } - - // Search for mesh information - if ( SCAN_BEGIN(ifs, "") ) - { - read_pseudo_mesh(ifs); - SCAN_END(ifs, ""); - } - - // If present, search for nlcc - if (this->nlcc) - { - SCAN_BEGIN(ifs, ""); - read_pseudo_nlcc(ifs); - SCAN_END(ifs, ""); - } - - // Search for Local potential - SCAN_BEGIN(ifs, ""); - read_pseudo_local(ifs); - SCAN_END(ifs, ""); - - // Search for Nonlocal potential - SCAN_BEGIN(ifs, ""); - read_pseudo_nl(ifs); - SCAN_END(ifs, ""); - - // Search for atomic wavefunctions - SCAN_BEGIN(ifs, ""); - read_pseudo_pswfc(ifs); - SCAN_END(ifs, ""); - - // Search for atomic charge - SCAN_BEGIN(ifs, ""); - read_pseudo_rhoatom(ifs); - SCAN_END(ifs, ""); - - // Search for add_info - if (has_so) - { -// WARNING_QUIT("read_pseudo_upf","Can't read UPF containing spin-orbital term."); - SCAN_BEGIN (ifs,"");//added by zhengdy-soc - read_pseudo_so (ifs); - SCAN_END (ifs,""); - } - - ifs.clear(); - ifs.seekg(0); - - // return 0: read in sucessfully. - return 0; -}// end subroutine read_pseudopot_upf - -void Pseudopot_upf::read_pseudo_header(ifstream &ifs) -{ - READ_VALUE(ifs, this->nv);// Version number - READ_VALUE(ifs, this->psd);// Element label - - // Type of pseudo : NC or US - READ_VALUE(ifs, this->pp_type); - if(pp_type=="US") - { - this->tvanp = true; - } - else if(pp_type=="NC") - { - this->tvanp = false; - } - else - { - // A bug here!!! can't quit together. - cout << " pp_type=" << pp_type << endl; - WARNING_QUIT("Pseudopot_upf::read_pseudo_header","unknown pseudo type"); - } - - // If use nlcc - string nlc; - READ_VALUE(ifs, nlc); - - if (nlc == "T") - { - this->nlcc = true; - } - else - { - this->nlcc = false; - } - - // mohan modify 2009-12-15 - ifs >> dft[0] >> dft[1] >> dft[2]; - READ_VALUE(ifs, this->dft[3]); - - // dft functional enforced to modify - // mohan add 2010-07-15 - if(DFT_FUNCTIONAL!="none") - { - /*xiaohui modify 2015-03-24 - dft[0] = DFT_FUNCTIONAL; - dft[1] = DFT_FUNCTIONAL; - dft[2] = DFT_FUNCTIONAL; - dft[3] = DFT_FUNCTIONAL; - xiaohui modify 2015-03-24*/ - - //xiaohui add 2015-03-23 - string dft_functional; - if(dft[1] == "PZ") - { - dft_functional = "lda"; - } - else if(dft[1] == "PW") - { - dft_functional = "pbe"; - } - - if(dft_functional != DFT_FUNCTIONAL) - { - functional_error = 1; - - cout << " dft_functional readin is: " << DFT_FUNCTIONAL << endl; - cout << " dft_functional in pseudopot file is: " << dft_functional << endl; - ofs_warning << " dft_functional readin is: " << DFT_FUNCTIONAL << endl; - ofs_warning << " dft_functional in pseudopot file is: " << dft_functional << endl; - //WARNING_QUIT("Pseudopot_upf::read_pseudo_header","input xc functional does not match that in pseudopot file"); - } - } - - READ_VALUE(ifs, this->zp); - READ_VALUE(ifs, this->etotps); - - ifs >> this->ecutwfc >> this->ecutrho; - ifs.ignore(75, '\n'); - - READ_VALUE(ifs, this->lmax); - READ_VALUE(ifs, this->mesh); - - ifs >> this->nwfc >> this->nbeta ; - ifs.ignore(75, '\n'); - ifs.ignore(75, '\n'); - - delete[] els; - delete[] lchi; - delete[] oc; - this->els = new string[nwfc]; - this->lchi = new int[nwfc]; - this->oc = new double[nwfc]; - - ZEROS(lchi, nwfc); // angular momentum of each orbital - ZEROS(oc, nwfc);//occupation of each orbital - - for(int i=0;i> els[i] >> this->lchi[i] >> this->oc[i]; - } - return; -} - -void Pseudopot_upf::read_pseudo_mesh(ifstream &ifs) -{ - assert(mesh>0); - - delete[] r; - delete[] rab; - this->r = new double[mesh]; - this->rab = new double[mesh]; - ZEROS(r,mesh); - ZEROS(rab,mesh); - - int ir = 0; - - if( SCAN_BEGIN(ifs, "", false) ) - { - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->r[ir]; - } - SCAN_END(ifs, ""); - } - - if( SCAN_BEGIN(ifs, "", false) ) - { - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->rab[ir]; - } - SCAN_END(ifs, ""); - } - return; -} - -void Pseudopot_upf::read_pseudo_nlcc(ifstream &ifs) -{ - assert(mesh>0); - delete[] rho_atc; - this->rho_atc = new double[mesh]; - ZEROS(rho_atc, mesh); - for (int ir = 0;ir < mesh;ir++) - { - ifs >> this->rho_atc[ir]; - } - return; -} - -void Pseudopot_upf::read_pseudo_local(ifstream &ifs) -{ - assert(mesh>0); - delete[] vloc; - this->vloc = new double[mesh]; - ZEROS(vloc, mesh); - - for (int ir = 0;ir < mesh;ir++) - { - ifs >> this->vloc[ir]; - } - - - // for test -/* - ofstream ofs("vloc_UPF.dat"); - for(int ir=0; irnqf = 0; -// this->nqlc = 0; - delete[] kkbeta; - delete[] lll; - this->kkbeta = new int[1]; - this->lll = new int[1]; - this->beta.create(1, 1); - this->dion.create(1, 1); -// this->rinner = new double[lmax]; -// this->qqq.create(1, 1); -// this->qfunc.create(1, 1, mesh); -// this->qfcoef.create(1, 1, 1, lmax); - return; - } - else - { - delete[] kkbeta; - delete[] lll; - this->kkbeta = new int[nbeta]; - this->lll = new int[nbeta]; - this->beta.create(nbeta , mesh); - this->dion.create(nbeta , nbeta); - - for(int i=0;i", false); - ifs >> idum; - READ_VALUE(ifs, this->lll[i]);// nl_1 - READ_VALUE(ifs, this->kkbeta[i]);// nl_2 - // number of mesh points for projectors - - for (ir=0;ir> this->beta(i, ir);// nl_3 - - // --------- FOR TEST --------- - // mohan test bug - if(i>2) - { - beta(i,ir) = 0.0; - } - // --------- FOR TEST --------- - } - SCAN_END(ifs, ""); - } - - // DIJ - SCAN_BEGIN(ifs, "", false); - READ_VALUE(ifs, this->nd);//nl_4 - for (int i=0; ind; i++) - { - double swap; - ifs >> nb >> mb >> swap; - nb--; - mb--; - assert( nb >= 0); // mohan add 2011-03-10 - assert( mb >= 0); - this->dion(mb, nb) = swap;// nl_5 - this->dion(nb, mb) = swap; - } - SCAN_END(ifs, ""); - - // QIJ - if (tvanp) - { - WARNING_QUIT("read_pseudo_nl","Ultra Soft Pseudopotential not available yet."); - /* - SCAN_BEGIN(ifs, "", false); - ifs >> this->nqf;//nl_6 - int xx = (this->nqf > 1) ? this->nqf : 1; - ifs.ignore(75, '\n'); - this->nqlc = 2 * lmax + 1; - this->rinner = new double[nqlc](); - - this->qqq.create(nbeta , nbeta); - this->qqq.zero_out(); - - this->qfunc.create(nbeta , nbeta , mesh); - this->qfcoef.create(nbeta , nbeta , nqlc , xx); - - if (nqf != 0) - { - SCAN_BEGIN(ifs, "", false); - - for (i = 0;i < nqlc;i++) - { - ifs >> idum >> rinner[i]; - } - - SCAN_END(ifs, ""); - } - - for (int nb = 0;nb < nbeta;nb++) - { - for (int mb = nb;mb < nbeta;mb++) - { - ifs >> idum >> idum >> ldum; - ifs.ignore(75, '\n'); - - if (ldum != lll[mb]) - { - cerr << " read_pseudo_nl inconsistent angular momentum for Q_ij \n "; - } - - ifs >> x; - - this->qqq(nb, mb) = x; - ifs.ignore(75, '\n'); - - // "Q_int" - // qqq.assign(mb , nb , x); - this->qqq(mb, nb) = x; - - for (n = 0;n < mesh;n++) - { - ifs >> x; - this->qfunc(mb , nb , n) = x ; - } - - for (n = 0;n < mesh;n++) - { - x = this->qfunc(mb,nb,n); // bad idea! - this->qfunc(nb,mb,n) = x; - } - - // QFCOEF - if (nqf > 0) - { - SCAN_BEGIN(ifs, "", false); - for (lp = 0;lp < nqlc;lp++) - { - for (i = 1;i < nqf;i++) - { - ifs >> x; - this->qfcoef(nb , mb , lp , i) = x; - } - } - SCAN_END(ifs, ""); - } - } - } - SCAN_END(ifs, ""); - */ - } - else // not tvanp - { -// this->nqf = 1;//nl_6 -// this->nqlc = 2 * lmax + 1;//nl_7 -// this->rinner = new double[nqlc]();//nl_8 -// this->qqq.create(nbeta , nbeta);//nl_9 -// this->qqq.zero_out(); -// this->qfunc.create(nbeta , nbeta , mesh);//nl_10 -// this->qfcoef.create(nbeta , nbeta , nqlc , nqf);//nl_11 - } - } - return; -} - -void Pseudopot_upf::read_pseudo_pswfc(ifstream &ifs) -{ - this->chi.create(this->nwfc, this->mesh); - for (int i=0;i> OrbitalName >> BelongToL >> occupation >> dummy; - for (int ir = 0;ir < mesh;ir++) - { - ifs >> this->chi(i, ir); - } - } - return; -} - -void Pseudopot_upf::read_pseudo_rhoatom(ifstream &ifs) -{ - delete[] rho_at; - this->rho_at = new double[mesh]; - ZEROS(rho_at, mesh); - for (int ir = 0;ir < mesh;ir++) - { - ifs >> this->rho_at[ir]; - } - return; -} - -void Pseudopot_upf::read_pseudo_so(ifstream &ifs) -{ - //read soc info from upf, added by zhengdy-soc - if(!this->has_so) return; - delete[] nn; - delete[] jchi; - delete[] jjj; - this->nn = new int[nwfc]; - this->jchi = new double[nwfc]; - this->jjj = new double[nbeta]; - ZEROS(nn,nwfc); - ZEROS(jchi,nwfc); - ZEROS(jjj,nbeta); - //RELWFC - for(int nw=0;nw< nwfc;nw++) - { - ifs >> this->els[nw] >>this->nn[nw] >> this->lchi[nw] >> this->jchi[nw] >> this->oc[nw]; - if(this->lchi[nw]-this->jchi[nw]-0.5>1e-7 && this->lchi[nw]-this->jchi[nw]-0.5<1e-7) - { - cout<<"Ignore ADDINFO section"<has_so = 0; - } - } - //RELBETA - for(int nb = 0;nb < nbeta;nb++) - { - ifs >> this->lll[nb] >> this->jjj[nb]; - if(this->lll[nb]-this->jjj[nb]-0.5>1e-7 && this->lll[nb]-this->jjj[nb]-0.5<1e-7) - { - cout<<"Ignore ADDINFO section"<has_so = 0; - } - } - return; -} - -/* -// -// This routine reads from the new UPF file, -// and the total angual momentum jjj of the beta and jchi of the -// wave-functions. -void Pseudopot_upf::read_pseudo_addinfo(ifstream &ifs) -{ - for (int i = 0;i < 6;i++) - { - ifs.ignore(75, '\n'); - } - - int nb = 0; - - this->nn = new int[nwfc](); - this->rcut = new double[nwfc](); - this->rcutus = new double[nwfc](); - this->epseu = new double[nwfc](); - this->jchi = new double[nwfc](); - this->jjj = new double[nbeta](); - - char s[10]; - - for (nb = 0; nb < nwfc;nb++) - { - ifs >> s >> this->nn[nb] >> this->lchi[nb] >> this->jchi[nb] >> this->oc[nb]; - this->els[nb] = s; - } - - - for (nb = 0; nb < nbeta;nb++) - { - ifs >> lll[nb] >> jjj[nb]; - } - - ifs >> xmin >> rmax >> zmesh >> dx; - -// cerr<< " read_pseudo_addinfo Reading pseudo file \n"; -} -*/ - -void Pseudopot_upf::print_pseudo_upf(ofstream &ofs) -{ - TITLE("Pseudopot_upf","print_pseudo_upf"); - ofs << " ==== read_pseudo_upf === " << endl; - - // print header - ofs << " has_so: " << has_so << endl; - ofs << " Version number : " << nv << endl; - ofs << " Element label : " << psd << endl; - ofs << " pp_type: " << pp_type << endl; - ofs << " tvanp: " << tvanp << endl; - ofs << " nlcc: " << nlcc << endl; - ofs << " dft: " << dft[0] << " " << dft[1] << " " << dft[2] << " " << dft[3] << endl; - ofs << " zp: " << zp << endl; - ofs << " etotps: " << etotps << endl; - ofs << " ecutwfc: " << ecutwfc << endl; - ofs << " ecutrho: " << ecutrho << endl; - ofs << " lmax: " << lmax << endl; - ofs << " mesh: " << mesh << endl; - ofs << " nwfc: " << nwfc << endl; - ofs << " nbeta: " << nbeta << endl; - for(int i=0; i> dummy; - // We start from PP_Header - if(dummy=="> word; //element //replaced with the code below - //{ - // if(word == "element=\"") - // { - // ifs >> word; - // get_char(word); - // this->psd = word.substr(0,Number[0]); - // } - // else - // { - // get_char(word); - // this->psd = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - // } - // cout << "psd = " << this->psd << endl; - //} - READ_VALUE(ifs, word); //{zws add - stringstream wdsstream(word); - getline(wdsstream,this->psd,'"'); - getline(wdsstream,this->psd,'"'); //}zws - //cout << " this->psd = " << this->psd << endl; - - ifs >> word; // pseudo_type - { - if(word == "pseudo_type=\"") - { - ifs >> word; - get_char(word); - this->pp_type = word.substr(0,Number[0]); - } - else - { - get_char(word); - this->pp_type = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - } - //cout << "pp_type = " << this->pp_type << endl; - } - - if(pp_type!="NC") - { - //cout << " pp_type=" << pp_type << endl; - WARNING_QUIT("Pseudopot_upf::read_pseudo_header","unknown pseudo type"); - } - - READ_VALUE(ifs, word); // relativistic - READ_VALUE(ifs, word); // is_ultrasoft - if ( word.find("\"T\"") < word.length() ) // zws add 20160108 - { - cout << "\n WARNING: ULTRASOFT PSEUDOPOTENTIAL IS NOT SUPPORTED !!! \n" << endl; - } - READ_VALUE(ifs, word); // is_paw - if ( word.find("\"T\"") < word.length() ) - { - cout << "\n WARNING: PAW PSEUDOPOTENTIAL IS NOT SUPPORTED !!! \n" << endl; - } - - READ_VALUE(ifs, word); // is_coulomb - ifs >> word; // has_so - string so; - //cout << "word = " << word << endl; - { - if(word == "has_so=\"") - { - ifs >> word; - get_char(word); - so = word.substr(0,Number[0]); - } - else - { - get_char(word); - so = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - } - //cout << "so = " << so << endl; - } - - if (so == "T") - { - this->has_so = true; - } - else - { - this->has_so = false; - } - - READ_VALUE(ifs, word); // has_wfc - READ_VALUE(ifs, word); // has_gipaw - string nlc; - //char p[13] = "paw_as_gipaw"; - ifs >> word; // paw_as_gipaw? - //cout << "word.substr(0,30) = " << word.substr(0,30) << "."<< endl; - if( word.substr(0,13) == "paw_as_gipaw" ) - { - ONCVPSP = 0; - ifs >> word; // core_correction - if(word == "core_correction=\"") - { - ifs >> word; - get_char(word); - nlc = word.substr(0,Number[0]); - } - else - { - get_char(word); - nlc = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - } - - } - else - { - ONCVPSP = 1; // Generated using ONCVPSP code by D. R. Hamann, SG15 DOJO - if(word == "core_correction=\"") - { - ifs >> word; - get_char(word); - nlc = word.substr(0,Number[0]); - } - else - { - get_char(word); - nlc = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - } - - } - - //cout << "nlc = " << nlc << endl; - - if (nlc == "T") - { - this->nlcc = true; - } - else - { - this->nlcc = false; - } - - READ_VALUE(ifs, word); // functional - //cout << "word = " << word << endl; -// this->dft[0]="SLA"; -// this->dft[1]="PZ"; -// this->dft[2]="NOGX"; -// this->dft[3]="NOGC"; - string funcstr; //{zws 01-06-16 - wdsstream.str(""); - wdsstream.clear(); - wdsstream << word; - for ( int idft = 0; idft < 2; idft++) - { - getline(wdsstream,funcstr,'"'); - } - wdsstream.str(""); - wdsstream.clear(); - wdsstream << funcstr; - //cout << " DFT : " ; - for( int idft = 0; idft < 4; idft++ ) - { - getline(wdsstream,dft[idft],'-'); - //cout << dft[idft] << " " ; - } - //cout << endl; //}zws 01-06-16 - - - //getline(ifs, word); - //cout << "word = " << word << endl; - do // zws begin from cutoff (rho/wfc) - { - getline(ifs, word); - //cout << "word = " << word << endl; - word.erase(0,word.find_first_not_of(" ") ); - word.erase(word.find_last_not_of(" ")+1 ); - //word = trim(word); - //cout << "trim(word) = " << word << endl; - get_char(word); - //cout << " Number = " << Number[0] << ", " << Number[1] << endl; - //cout << word.substr(0,Number[0]) << "__" << word.substr(Number[0]+1, Number[1]-Number[0]-1) << endl; - dummy = word.substr(0,Number[0]) ; - //cout << " dummy = " << dummy << endl; - if ( dummy == "z_valence=" ) { - this->zp = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - //cout << "zp = " << this->zp << endl; - } - else if ( dummy == "total_psenergy=" ) { - this->etotps = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - //cout << "etotps = " << this->etotps << endl; - } - else if ( dummy == "rho_cutoff=" ){ - //cout << " rho_cutoff = " << word.substr(Number[0]+1, Number[1]-Number[0]-1) << endl; - } - else if ( dummy == "wfc_cutoff=" ) { - //cout << " wfc_cutoff = " << word.substr(Number[0]+1, Number[1]-Number[0]-1) << endl; - } - else if ( dummy == "l_max=" ) { - this->lmax = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - else if ( dummy == "mesh_size=" ) { - this->mesh = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - else if ( dummy == "number_of_wfc=" ) { - this->nwfc = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - else if ( dummy == "number_of_proj=" ) { - this->nbeta = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - //break; - - }while( word.substr(word.length()-1, 1) !=">" ); - //cout << "word.substr(word.length()-1, 1)=" << word.substr(word.length()-1, 1) << endl; - //exit(0); - - - //ifs >> word; // zp - ////cout << "word = " << word << endl; - //{ - // if(word == "z_valence=\"") - // { - // ifs >> word; - // get_char(word); - // this->zp = atoi(word.substr(0,Number[0]).c_str()); - // } - // else - // { - // get_char(word); - // this->zp = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - // } - // //cout << "zp = " << this->zp << endl; - //} - - //ifs >> word; // total_psenergy - //{ - // if(word == "total_psenergy=\"") - // { - // ifs >> word; - // get_char(word); - // this->etotps = atof(word.substr(0,Number[0]).c_str()); - // } - // else - // { - // get_char(word); - // this->etotps = atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - // } - // //cout << "etotps = " << this->etotps << endl; - //} - ////cout << " word (total_psenergy) = " << word << endl; - - - //if(ONCVPSP == 0) //zws modify 20160108 - //{ - // READ_VALUE(ifs, word); // wfc_cutoff - // //cout << "word = " << word << endl; - //} - //READ_VALUE(ifs, word); // rho_cutoff - //cout << "word (cutoff) = " << word << endl; - - - //ifs >> word; // lmax - ////cout << "word (lmax) = " << word << endl; - //{ - // if(word == "l_max=\"") - // { - // ifs >> word; - // get_char(word); - // this->lmax = atoi(word.substr(0,Number[0]).c_str()); - // } - // else - // { - // get_char(word); - // this->lmax = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - // } - - //} - - ////cout << "lmax = " << this->lmax << endl; - - //if(ONCVPSP == 0) - //{ - // READ_VALUE(ifs, word); // l_max_rho - //} - - //READ_VALUE(ifs, word); // l_local - - //ifs >> word; // mesh_size - ////cout << "word (mesh) = " << word << endl; - //{ - // if(word == "mesh_size=\"") - // { - // ifs >> word; - // get_char(word); - // this->mesh = atoi(word.substr(0,Number[0]).c_str()); - // } - // else - // { - // get_char(word); - // this->mesh = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - // } - // //cout << "mesh = " << this->mesh << endl; - //} - - - - //ifs >> word; // number_of_wfc - ////cout << "word = " << word << endl; - //{ - // if(word == "number_of_wfc=\"") - // { - // ifs >> word; - // get_char(word); - // this->nwfc = atoi(word.substr(0,Number[0]).c_str()); - - // } - // else - // { - // get_char(word); - // this->nwfc = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - // } - // //cout << "nwfc = " << this->nwfc << endl; - //} - // - //ifs >> word; // number_of_proj - ////cout << "word = " << word << endl; - //{ - // if(word == "number_of_proj=\"") - // { - // ifs >> word; - // get_char(word); - // this->nbeta = atoi(word.substr(0,Number[0]).c_str()); - - // } - // else - // { - // get_char(word); - // this->nbeta = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - // } - // //cout << "nbeta = " << this->nbeta << endl; - //} - - - // READ Mesh - if(ONCVPSP == 0) - { - SCAN_BEGIN(ifs, ""); - } - - assert(mesh>0); - if(ONCVPSP == 0) - { - ifs >> word; // dx - ifs >> word; // mesh - ifs >> word; // xmin - ifs >> word; // rmax - ifs >> word; // zmesh - } - - SCAN_BEGIN(ifs, "> rmesh0; -// if ( abs(rmesh0) < 1.0e-15 ) -// { -// mesh -= 1; -// nmeshdel += 1; -// } -// cout << " mesh =" << mesh << endl; -// if (mesh%2 == 0) -// { -// mesh -= 1; -// nmeshdel += 1; -// } //}zws add 20160108 -// cout << " nmeshdel =" << nmeshdel << endl; - - - delete[] r; - delete[] rab; - this->r = new double[mesh]; - this->rab = new double[mesh]; - ZEROS(r,mesh); - ZEROS(rab,mesh); - - -// if (nmeshdel == 0) //{zws add160108 delete160328 -// { -// this->r[0] = rmesh0; -// for (ir = 1;ir < mesh;ir++) -// { -// ifs >> this->r[ir]; -// } -// } -// else -// { -// for ( int idel=0; idel < nmeshdel-1; idel++) -// { -// cout << "skip " << nmeshdel << "grid point(s) in PP mesh" << endl; -// double tmpdel; -// ifs >> tmpdel; -// } -// for (ir = 0;ir < mesh;ir++) -// { -// ifs >> this->r[ir]; -// } -// } //}zws 20160108 - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->r[ir]; - } - SCAN_END(ifs, ""); - - SCAN_BEGIN(ifs, "> tmpdel; -// } //}zws add 20160108 - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->rab[ir]; - } - SCAN_END(ifs, ""); - SCAN_END(ifs, ""); - - // READ NLCC - if (this->nlcc) - { - SCAN_BEGIN(ifs, "0); - delete[] rho_atc; - this->rho_atc = new double[mesh]; - ZEROS(rho_atc, mesh); -// for ( int idel=0; idel < nmeshdel; idel++) //{zws add 20160108 -// { -// double tmpdel; -// ifs >> tmpdel; -// } //}zws add 20160108 - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->rho_atc[ir]; - } - SCAN_END(ifs, ""); - - } - - // READ VLOCAL - SCAN_BEGIN(ifs, "0); - delete[] vloc; - this->vloc = new double[mesh]; - ZEROS(vloc, mesh); - -// for ( int idel=0; idel < nmeshdel; idel++) //{zws add 20160108 -// { -// double tmpdel; -// ifs >> tmpdel; -// } //}zws add 20160108 - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->vloc[ir]; - } - - SCAN_END(ifs, ""); - - // READ NONLOCAL - SCAN_BEGIN(ifs, ""); - - delete[] kkbeta; - delete[] lll; - this->kkbeta = new int[nbeta]; - this->lll = new int[nbeta]; - this->beta.create(nbeta , mesh); - this->dion.create(nbeta , nbeta); - - for(i=0;i> word; //number - ifs >> word; //type - //cout << "word = " << word << endl; - if(word == "type=\"") - { - ifs >> word; - } - ifs >> word; //size - //cout << "word = " << word << endl; - if(word == "size=\"") - { - ifs >> word; - } - - ifs >> word; //columns - //cout << "word = " << word << endl; - if(word == "columns=\"") - { - ifs >> word; - } - - ifs >> word; //index - //cout << "word = " << word << endl; - { - if(word == "index=\"") - { - ifs >> word; - get_char(word); - //idum = atoi(word.substr(0,Number[0]).c_str()); - } - else - { - get_char(word); - //idum = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - //cout << "idum = " << idum << endl; - } - - if(ONCVPSP == 0) - { - ifs >> word; //label - } - - ifs >> word; //angular_momentum - //cout << "word = " << word << endl; - { - if(word == "angular_momentum=\"") - { - ifs >> word; - get_char(word); - this->lll[i] = atoi(word.substr(0,Number[0]).c_str()); - - } - else - { - get_char(word); - this->lll[i] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - //cout << "lll[i] = " << this->lll[i] << endl; - } - - ifs >> word; //cutoff_radius_index - //cout << "word = " << word << endl; - { - if(word == "cutoff_radius_index=\"") - { - ifs >> word; - get_char(word); - this->kkbeta[i] = atoi(word.substr(0,Number[0]).c_str()); - - } - else - { - get_char(word); - this->kkbeta[i] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - //cout << "kkbeta[i] = " << this->kkbeta[i] << endl; - } - - if(ONCVPSP ==0) - { - ifs >> word; //cutoff_radius - ifs >> word; //ultrasoft_cutoff_radius - } - else - { - READ_VALUE(ifs, word); // cutoff_radius - } - - -// for ( int idel=0; idel < nmeshdel; idel++) //{zws add 20160108 -// { -// double tmpdel; -// ifs >> tmpdel; -// } //}zws add 20160108 - for (ir=0;ir> this->beta(i, ir); - - } - - ifs >> word; //number - //cout << "word = " << word << endl; - - } - - // READ DIJ - SCAN_BEGIN(ifs, "nd = nbeta * nbeta; - for(i=0;i> dion(i,j); - if ( i != j && dion(i,j) != 0.0 ) - { - cout << " error: for i != j, Dij of Pseudopotential must be 0.0 " << endl; - exit(1); - } - } - SCAN_END(ifs, ""); - - SCAN_END(ifs, ""); - - // READ PSWFC - SCAN_BEGIN(ifs, ""); - - delete[] els; - delete[] lchi; - delete[] oc; - this->els = new string[nwfc]; - this->lchi = new int[nwfc]; - this->oc = new double[nwfc]; - ZEROS(lchi, nwfc); // angular momentum of each orbital - ZEROS(oc, nwfc);//occupation of each orbital - - //cout << " nwfc = " << this->nwfc << ", mesh = " << this->mesh << endl; - this->chi.create(this->nwfc, this->mesh); - for (i=0;i> word; // number - //cout << " word (number) = " << word << endl; - ifs >> word; // type - ifs >> word; // size - //cout << " word (size) = " << word << endl; - { - if(word == "size=\"") - { - ifs >> word; - word = "\"" + word ; - } - } - //cout << " word (size) = " << word << endl; - ifs >> word; // columns - //cout << " word (columns) = " << word << endl; - ifs >> word; // index - - ifs >> word; // occupation - { - if(word == "occupation=\"") - { - ifs >> word; - word = "\"" + word ; - } - get_char(word); - oc[i] = atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - //cout << "oc[i] = " << oc[i] << endl; - } - - ifs >> word; // pseudo_energy - //cout << " word (pseudo) = " << word << endl; - { - if(word == "pseudo_energy=\"") - { - ifs >> word; - word = "\"" + word ; - } - get_char(word); - //cout << "word pseudo_energy = " << word << endl; - } - - ifs >> word; // label - //cout << "word = " << word << endl; - { - if(word == "label=\"") - { - ifs >> word; - word = "\"" + word ; - } - get_char(word); - els[i] = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - //cout << "els[i] = " << els[i] << endl; - } - - - ifs >> word; // l - //cout << " word (l) = " << word << endl; - { - if(word == "l=\"") - { - ifs >> word; - word = "\"" + word ; - } - get_char(word); - lchi[i] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - //cout << " lchi[i] = " << lchi[i] << endl; - } - - ifs >> word; // > - //cout << " word (>) = " << word << endl; - if ( word != ">" ) - { - cout << " error: bad end while reading CHI" << i << " of PSWFC" << endl; - exit(1); - } - - //ifs >> word; // n - //cout << "word n = " << word << endl; - //ifs >> word; // pseudo_energy - //cout << "word pseudo_energy = " << word << endl; - //ifs >> word; // cutoff_radius - //cout << "word cutoff_radius = " << word << endl; - //ifs >> word; // ultrasoft_cutoff_radius - //cout << "word ultrasoft_cutoff_radius = " << word << endl; - - -// for ( int idel=0; idel < nmeshdel; idel++) //{zws add 20160108 -// { -// double tmpdel; -// ifs >> tmpdel; -// } //}zws add 20160108 - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->chi(i, ir); - } - ifs >> word; // number - } - - SCAN_END(ifs, ""); - - // READ RHOATOM - SCAN_BEGIN(ifs, "rho_at = new double[mesh]; - ZEROS(rho_at, mesh); - -// for ( int idel=0; idel < nmeshdel; idel++) //{zws add 20160108 -// { -// double tmpdel; -// ifs >> tmpdel; -// } //}zws add 20160108 - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->rho_at[ir]; - } - SCAN_END(ifs, ""); - - SCAN_BEGIN(ifs, ""); -//added by zhengdy-soc - delete[] this->jchi; - delete[] this->jjj; - delete[] this->nn; - this->jchi = new double [nwfc]; - this->jjj = new double [nbeta]; - this->nn = new int [nwfc]; - ZEROS(jchi,nwfc); - ZEROS(jjj,nbeta); - ZEROS(nn,nwfc); - for(int round=0;round<2;round++){ - ifs>>word; - if(word==">word; //RELBETA - ifs>>word; //index - ifs>>word; //lll - get_char(word); - this->lll[nb] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - ifs>>word; //jjj - get_char(word); - this->jjj[nb] = atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - } - else if(word==">word; //RELWFC - ifs>>word; //index - ifs>>word; //els - get_char(word); - this->els[nw]= word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - ifs>>word; //nn - get_char(word); - this->nn[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - ifs>>word; //lchi - get_char(word); - this->lchi[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - ifs>>word; //jchi - get_char(word); - this->jchi[nw]= atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - ifs>>word; //oc - get_char(word); - this->oc[nw]= atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - - } - } - else{ - for(int nw = 0;nw>word;//RELWFC - ifs>>word; //index - ifs>>word; //lchi - get_char(word); - this->lchi[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - ifs>>word; //jchi - get_char(word); - this->jchi[nw]= atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - ifs>>word; - get_char(word); - this->nn[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - - } - } - } - else if(round==0){ - this->has_so = 0; -// cout<<"ignore SPIN_ORB part!"<"); - - if (mesh%2 == 0) //{zws add 20160328 - { - mesh -= 1; - } - //cout << " mesh =" << mesh << endl; //} - - - SCAN_END(ifs, ""); - break; - } - } - return 0; -} - - -void Pseudopot_upf::get_char( string ss) -{ - int i, q; - //char b[1]; //LiuXh 20171109 - char b='\"'; //LiuXh 20171109 - q =0; - //strcpy(b,"\""); //LiuXh 20171109 - - for(i=0;i<200;i++) - { - //if(ss[i]== b[0]) //LiuXh 20171109 - if(ss[i]== b) //LiuXh 20171109 - { - Number[q] = i; - q++; - } - - } - - return; -} - -/*string Pseudopot_upf::get_string( char ss[]) -{ - int n[2], i, q; - char b[1], ssss[200]; - string sss; - q =0; - strcpy(b,"\""); - - for(i=0;i<200;i++) - { - if(ss[i]== b[0]) - { - n[q] = i; - q++; - } - - } - - for(i=0;i<(n[1]-n[0]-1);i++) - { - - ssss[i] = ss[(n[0]+i+1)]; - } - cout << "ssss = " << ssss << endl; - sss.assign(ssss); - cout << "sss = " << sss << endl; - return sss; - -} - -int Pseudopot_upf::get_int( char ss[]) -{ - int n[2], i, q, m; - char b[1],sss[200]; - q =0; - strcpy(b,"\""); - - for(i=0;i<200;i++) - { - if(ss[i]== b[0]) - { - n[q] = i; - q++; - } - - } - - for(i=0;i<(n[1]-n[0]-1);i++) - { - - sss[i] = ss[(n[0]+i+1)]; - } - m = atoi(sss); - - return m; - -} - -double Pseudopot_upf::get_double( char ss[]) -{ - int n[2], i, q; - double l; - char b[1],sss[200]; - q =0; - strcpy(b,"\""); - - for(i=0;i<200;i++) - { - if(ss[i]== b[0]) - { - n[q] = i; - q++; - } - - } - - for(i=0;i<(n[1]-n[0]-1);i++) - { - - sss[i] = ss[(n[0]+i+1)]; - } - l = atof(sss); - - return l; - -}*/ - -int Pseudopot_upf::average_p() -{ - int error = 0; - if(!this->has_so && LSPINORB) {error++; cout<<"warning_quit! no soc upf used for lspinorb calculation, error!"<has_so || LSPINORB) return error; - int new_nbeta = 0; //calculate the new nbeta - for(int nb=0; nb< this->nbeta; nb++) - { - new_nbeta++; - if(this->lll[nb] != 0 && abs(this->jjj[nb] - this->lll[nb] - 0.5) < 1e-6) //two J = l +- 0.5 average to one - new_nbeta--; - } - this->nbeta = new_nbeta; - matrix dion_new; - dion_new.create(this->nbeta, this->nbeta); - - int old_nbeta=-1; - for(int nb=0; nbnbeta; nb++) - { - old_nbeta++; - int l = this->lll[old_nbeta]; - int ind=0, ind1=0; - if(l != 0) - { -// cout<jjj[old_nbeta] <<" "<< this->lll[old_nbeta]<<" "<jjj[old_nbeta] - this->lll[old_nbeta] + 0.5)<jjj[old_nbeta+1] <<" "<< this->lll[old_nbeta+1]<<" "<jjj[old_nbeta+1] - this->lll[old_nbeta+1] + 0.5)<jjj[old_nbeta] - this->lll[old_nbeta] + 0.5) < 1e-6) - { - if(abs(this->jjj[old_nbeta+1]-this->lll[old_nbeta+1]-0.5)>1e-6) - WARNING_QUIT("average_p", "error beta function 1 !"); - ind = old_nbeta +1; - ind1 = old_nbeta; - } - else - { - if(abs(this->jjj[old_nbeta+1]-this->lll[old_nbeta+1]+0.5)>1e-6) - WARNING_QUIT("average_p", "error beta function 2 !"); - ind = old_nbeta; - ind1 = old_nbeta +1; - } - double vion1 = ((l+1.0) * this->dion(ind,ind) + l * this->dion(ind1,ind1)) / (2.0*l+1.0); - //average beta (betar) - for(int ir = 0; irmesh;ir++) - { - this->beta(nb, ir) = 1.0 / (2.0 * l + 1.0) * - ( (l + 1.0) * sqrt(this->dion(ind,ind) / vion1) * - this->beta(ind, ir) + - l * sqrt(this->dion(ind1,ind1) / vion1) * - this->beta(ind1, ir) ) ; - } - //average the dion matrix - this->dion(nb, nb) = vion1; - old_nbeta++; - } - else{ - for(int ir = 0; irmesh;ir++) - this->beta(nb, ir) = this->beta(old_nbeta, ir); - this->dion(nb, nb) = this->dion(old_nbeta, old_nbeta); - } - this->lll[nb] = this->lll[old_nbeta]; //reset the lll index, ignore jjj index - } - //store the old dion and then recreate dion - for(int i=0;inbeta; i++) - for(int j=0;jnbeta;j++) - dion_new(i,j) = this->dion(i,j); - this->dion = dion_new; -// this->dion.create(this->nbeta, this->nbeta); -// for(int i=0;inbeta; i++) -// for(int j=0;jnbeta;j++) -// this->dion(i,j) = dion_new(i,j); - - int new_nwfc = 0; - for(int nb=0; nbnwfc; nb++) - { - new_nwfc++; - if(this->lchi[nb] != 0 && abs(this->jchi[nb] - this->lchi[nb] - 0.5)<1e-6) - new_nwfc--; - } - this->nwfc = new_nwfc; - int old_nwfc=0; - for(int nb=0; nbnwfc; nb++) - { - old_nwfc++; - int l = this->lchi[old_nwfc]; - int ind=0, ind1=0; - if(l!=0) - { - if(abs(this->jchi[old_nwfc] - this->lchi[old_nwfc] + 0.5) < 1e-6) - { - if(abs(this->jchi[old_nwfc+1]-this->lchi[old_nwfc+1]-0.5)>1e-6) - {error++; cout<<"warning_quit! error chi function 1 !"<jchi[old_nwfc+1]-this->lchi[old_nwfc+1]+0.5)>1e-6) - {error++; cout<<"warning_quit! error chi function 2 !"<mesh;ir++) - { - this->chi(nb, ir) = 1.0 / (2.0 * l + 1.0) * - ( (l+1.0)*this->chi(ind,ir) + (l*this->chi(ind1,ir)) ); - old_nwfc++; - } - } - else{ - for(int ir = 0; irmesh;ir++) - this->chi(nb, ir) = this->chi(old_nwfc, ir); - } - this->lchi[nb] = this->lchi[old_nwfc]; //reset lchi index - } - this->has_so = 0; - return error; -} diff --git a/ABACUS.develop/source/src_pw/pw_basis.cpp b/ABACUS.develop/source/src_pw/pw_basis.cpp index 900ee567fc..2af04bfc65 100644 --- a/ABACUS.develop/source/src_pw/pw_basis.cpp +++ b/ABACUS.develop/source/src_pw/pw_basis.cpp @@ -6,6 +6,7 @@ #include "tools.h" #include "pw_basis.h" #include "../src_pw/pw_complement.h" +#include PW_Basis::PW_Basis() { @@ -729,63 +730,35 @@ void PW_Basis::get_nggm(const int ngmc_local) // Calculate structure factor -void PW_Basis::setup_structure_factor(void) +void PW_Basis::setup_structure_factor(void) // Peize Lin optimize and add OpenMP 2021.04.01 { TITLE("PW_Basis","setup_structure_factor"); timer::tick("PW_Basis","setup_struc_factor"); - complex ci_tpi = NEG_IMAG_UNIT * TWO_PI; - complex x; + const complex ci_tpi = NEG_IMAG_UNIT * TWO_PI; - this->strucFac.create( Ucell->ntype, this->ngmc); - this->strucFac.zero_out(); + this->strucFac.create(Ucell->ntype, this->ngmc); Memory::record("PW_Basis","struc_fac", Ucell->ntype*this->ngmc,"complexmatrix"); -#define complex2cal_strufac // string outstr; // outstr = global_out_dir + "strucFac.dat"; // ofstream ofs( outstr.c_str() ) ; - for (int it=0; it< Ucell->ntype; it++) + for (int it=0; itntype; it++) { - const Atom* atom = &Ucell->atoms[it]; - for (int ig=0; ig< this->ngmc; ig++) + const int na = Ucell->atoms[it].na; + const Vector3 * const tau = Ucell->atoms[it].tau; + + #pragma omp parallel for schedule(static) + for (int ig=0; igngmc; ig++) { -#ifdef complex2cal_strufac + const Vector3 gcar_ig = gcar[ig]; complex sum_phase = ZERO; -#else - double sum_cos = 0.0; - double sum_sin = 0.0; -#endif - for (int ia=0; ia< atom->na; ia++) + for (int ia=0; iatau[ia].x + - gcar[ig].y * atom->tau[ia].y + - gcar[ig].z * atom->tau[ia].z ) ); -#else - const double theta = TWO_PI * ( - gcar[ig].x * atom->tau[ia].x + - gcar[ig].y * atom->tau[ia].y + - gcar[ig].z * atom->tau[ia].z ); - sum_cos += cos( theta ); - sum_sin += sin( theta ); -#endif + sum_phase += exp( ci_tpi * (gcar_ig * tau[ia]) ); } -#ifdef complex2cal_strufac - this->strucFac(it, ig) = sum_phase; -#else - this->strucFac(it, ig) = complex( sum_cos, -sum_sin ); -#endif - -// double tmpx = strucFac(it, ig).real() ; -// double tmpy = strucFac(it, ig).imag() ; + this->strucFac(it,ig) = sum_phase; } } diff --git a/ABACUS.develop/source/src_pw/pw_basis.h b/ABACUS.develop/source/src_pw/pw_basis.h index 7d9236fbc5..822a8c436f 100644 --- a/ABACUS.develop/source/src_pw/pw_basis.h +++ b/ABACUS.develop/source/src_pw/pw_basis.h @@ -1,7 +1,3 @@ -//========================================================== -// AUTHOR : Lixin He, Fang Wei, Mohan Chen -// DATA : 2006-11 ~ 2008-11 -//========================================================== #ifndef PLANEWAVE_H #define PLANEWAVE_H diff --git a/ABACUS.develop/source/src_pw/soc.cpp b/ABACUS.develop/source/src_pw/soc.cpp index 0b0f5cf938..2a236e921a 100644 --- a/ABACUS.develop/source/src_pw/soc.cpp +++ b/ABACUS.develop/source/src_pw/soc.cpp @@ -51,11 +51,6 @@ Soc::~Soc() delete[] p_rot; } -void Soc::init() -{ - return; -} - double Soc::spinor(const int l, const double j, const int m, const int spin) { @@ -101,55 +96,27 @@ double Soc::spinor(const int l, const double j, const int m, const int spin) void Soc::rot_ylm(const int lmax) { int m,n,l; - // this->rotylm = new complex* [2*lmax +1]; - // for(int i=0;i< 2 * lmax + 1; i++){ - // this->rotylm[i] = new complex [2*lmax +1]; - // for(int j = 0;j< 2 * lmax + 1;j++){ - // this->rotylm[i][j] = complex(0.0,0.0) ; - // } - // } - this->l_max = 2 * lmax + 1; + l_max_ = lmax; + l2plus1_ = 2 * l_max_ + 1; delete[] p_rot; - this->p_rot = new complex [this->l_max * this->l_max]; - ZEROS(p_rot, this->l_max*this->l_max); - this->rotylm(0,lmax) = complex(1.0, 0.0); + this->p_rot = new complex [l2plus1_ * l2plus1_]; + ZEROS(p_rot, l2plus1_ * l2plus1_); + this->p_rot[l_max_] = complex(1.0, 0.0); - l = lmax; + l = l_max_; for(int i=1;i<2*l+1;i += 2) { m = (i+1)/2; n = l-m; - this->rotylm(i,n) = complex(pow(-1.0 , m) / sqrt(2) , 0.0); - this->rotylm(i+1,n) = complex(0.0,-pow(-1.0 , m)/sqrt(2)); + this->p_rot[l2plus1_*i + n] = complex(pow(-1.0 , m) / sqrt(2) , 0.0); + this->p_rot[l2plus1_*(i+1) + n] = complex(0.0,-pow(-1.0 , m)/sqrt(2)); n = l+m; - this->rotylm(i,n) = complex(1.0/sqrt(2), 0.0); - this->rotylm(i+1,n) = complex(0.0, 1.0/sqrt(2)); + this->p_rot[l2plus1_*i + n] = complex(1.0/sqrt(2), 0.0); + this->p_rot[l2plus1_*(i+1) + n] = complex(0.0, 1.0/sqrt(2)); } return; } -/*void Soc::allocate_fcoef(const int nhm,const int nt) - { -//allocate -fcoef = new complex ****[nt]; -for(int i=0;i ***[2]; -for(int j=0;j<2;j++){ -fcoef[i][j] = new complex **[2]; -for(int k=0;k *[nhm]; -for(int l=0;l [nhm]; -for(int m=0;m(0.0,0.0); -} -} -} -} -} -return; -}*/ - int Soc::sph_ind(const int l, const double j, const int m, const int spin) { // This function calculates the m index of the spherical harmonic @@ -255,3 +222,27 @@ bool Soc::judge_parallel(double a[3], Vector3 b) jp = (fabs(cross)<1e-6); return jp; } + +void Soc::set_fcoef( + const int &l1, + const int &l2, + const int &is1, + const int &is2, + const int &m1, + const int &m2, + const double &j1, + const double &j2, + const int &it, + const int &ip1, + const int &ip2) +{ + complex coeff = complex(0.0,0.0); + for(int m=-l1-1;mfcoef(it,is1,is2,ip1,ip2) = coeff; +} \ No newline at end of file diff --git a/ABACUS.develop/source/src_pw/soc.h b/ABACUS.develop/source/src_pw/soc.h index 953aef7255..15964af682 100644 --- a/ABACUS.develop/source/src_pw/soc.h +++ b/ABACUS.develop/source/src_pw/soc.h @@ -41,8 +41,6 @@ class Soc Soc(); ~Soc(); - void init(); - double spinor(const int l, const double j, const int m, const int spin); int sph_ind(const int l, const double j, const int m, const int spin); @@ -50,12 +48,23 @@ class Soc void rot_ylm(const int lmax); // complex **rotylm; - complex *p_rot; - - complex & rotylm(const int &i1,const int &i2) - { return p_rot[l_max*i1 + i2]; } + const complex & rotylm(const int &i1,const int &i2) const + { return p_rot[l2plus1_*i1 + i2]; } Fcoef fcoef; + void set_fcoef( + const int &l1, + const int &l2, + const int &is1, + const int &is2, + const int &m1, + const int &m2, + const double &j1, + const double &j2, + const int &it, + const int &ip1, + const int &ip2 + ); Vector3 *m_loc; //magnetization for each atom axis double *angle1; @@ -70,6 +79,9 @@ class Soc bool judge_parallel(double a[3],Vector3 b); - int l_max; + int l_max_; + int l2plus1_; + complex *p_rot; + }; #endif diff --git a/ABACUS.develop/source/src_pw/stress.cpp b/ABACUS.develop/source/src_pw/stress.cpp index 4c5bc8c9d6..080066d194 100644 --- a/ABACUS.develop/source/src_pw/stress.cpp +++ b/ABACUS.develop/source/src_pw/stress.cpp @@ -11,7 +11,7 @@ #include "H_Hartree_pw.h" #include "H_XC_pw.h" -void Stress::cal_stress() +void Stress::cal_stress(void) { TITLE("Stress","cal_stress"); timer::tick("Stress","cal_stress",'E'); @@ -30,6 +30,7 @@ void Stress::cal_stress() sigmaxcc[i][j] = 0.0; } } + //kinetic contribution stres_knl(); @@ -231,23 +232,33 @@ void Stress::stres_knl(void) TITLE("Stress","stres_nkl"); double *kfac; - double **gk; - gk=new double* [3]; - double tbsp,gk2,arg; - int ik,l,m,i,j,ibnd,is; - int npw; + double **gk=new double*[3]; + double tbsp=0.0; + double gk2=0.0; + double arg=0.0; + int ik=0; + int l=0; + int m=0; + int i=0; + int j=0; + int ibnd=0; + int is=0; + int npw=0; tbsp=2.0/sqrt(PI); int npwx=0; - int qtot = 0; + int qtot=0; for(int ik=0; ik *Porter = UFFT.porter; ZEROS( Porter, pw.nrxx ); @@ -591,21 +595,6 @@ void Stress::stres_loc(void) } pw.FFT_chg.FFT3D(Porter, -1); - /* complex *psic = new complex [pw.nrxx]; - double *psic0 = new double[pw.nrxx]; - ZEROS( psic0, pw.nrxx); - for(int is=0; is(psic0[ir], 0.0); - } - } - - pw.FFT_chg.FFT3D(psic, -1) ; - */ - if(INPUT.gamma_only==1) fact=2.0; else fact=1.0; diff --git a/ABACUS.develop/source/src_pw/stress_func_cc.cpp b/ABACUS.develop/source/src_pw/stress_func_cc.cpp index 410c0d4bc1..0a09c7f13d 100644 --- a/ABACUS.develop/source/src_pw/stress_func_cc.cpp +++ b/ABACUS.develop/source/src_pw/stress_func_cc.cpp @@ -1,5 +1,6 @@ #include "./stress_func.h" #include "./H_XC_pw.h" +#include "../src_global/math_integral.h" //NLCC term, need to be tested void Stress_Func::stress_cc(matrix& sigma, const bool is_pw) @@ -182,7 +183,7 @@ void Stress_Func::deriv_drhoc { aux [ir] = r [ir] * rhoc [ir] * (r [ir] * cos (gx * r [ir] ) / gx - sin (gx * r [ir] ) / pow(gx,2)); }//ir - Mathzone::Simpson_Integral(mesh, aux, rab, rhocg1); + Integral::Simpson_Integral(mesh, aux, rab, rhocg1); drhocg [igl] = FOUR_PI / ucell.omega * rhocg1; }//igl diff --git a/ABACUS.develop/source/src_pw/stress_func_loc.cpp b/ABACUS.develop/source/src_pw/stress_func_loc.cpp index afd8c77e37..78edceb05b 100644 --- a/ABACUS.develop/source/src_pw/stress_func_loc.cpp +++ b/ABACUS.develop/source/src_pw/stress_func_loc.cpp @@ -1,4 +1,5 @@ -#include"stress_func.h" +#include "stress_func.h" +#include "../src_global/math_integral.h" //calculate local pseudopotential stress in PW or VL_dVL stress in LCAO void Stress_Func::stress_loc(matrix& sigma, const bool is_pw) @@ -176,7 +177,7 @@ double* dvloc aux [i] = aux1 [i] * (r [i] * cos (gx * r [i] ) / gx - sin (gx * r [i] ) / pow(gx,2)); } // simpson (msh, aux, rab, vlcp); - Mathzone::Simpson_Integral(msh, aux, rab, vlcp ); + Integral::Simpson_Integral(msh, aux, rab, vlcp ); // DV(g^2)/Dg^2 = (DV(g)/Dg)/2g vlcp *= FOUR_PI / ucell.omega / 2.0 / gx; // subtract the long-range term diff --git a/ABACUS.develop/source/src_pw/stress_pw.cpp b/ABACUS.develop/source/src_pw/stress_pw.cpp index b66d0eae23..4dc6b86cab 100644 --- a/ABACUS.develop/source/src_pw/stress_pw.cpp +++ b/ABACUS.develop/source/src_pw/stress_pw.cpp @@ -1,17 +1,16 @@ #include "./stress_pw.h" #include "./H_XC_pw.h" #include "src_pw/vdwd2.h" +#include "src_pw/vdwd3.h" -void Stress_PW::cal_stress(matrix& sigma) +void Stress_PW::cal_stress(matrix& sigmatot) { TITLE("Stress_PW","cal_stress"); timer::tick("Stress_PW","cal_stress",'E'); - sigma.create(3,3); + sigmatot.create(3,3); matrix sigmaxc; sigmaxc.create(3,3); - matrix sigmatot; - sigmatot.create(3,3); matrix sigmahar; sigmahar.create(3,3); matrix sigmakin; @@ -119,9 +118,11 @@ void Stress_PW::stress_vdw(matrix& sigma) vdwd2.cal_stress(); sigma = vdwd2.get_stress().to_matrix(); } - if(vdwd3.vdwD3) //jiyy add 2019-05-18 + if(vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 { - vdwd3.force(0, 1, force, sigma); + Vdwd3 vdwd3(ucell,vdwd3_para); + vdwd3.cal_stress(); + sigma = vdwd3.get_stress().to_matrix(); } return; } diff --git a/ABACUS.develop/source/src_pw/stress_pw.h b/ABACUS.develop/source/src_pw/stress_pw.h index 48e5ce1234..8a4e8f3174 100644 --- a/ABACUS.develop/source/src_pw/stress_pw.h +++ b/ABACUS.develop/source/src_pw/stress_pw.h @@ -11,7 +11,7 @@ class Stress_PW:public Stress_Func ~Stress_PW (){}; //calculate the stress in PW basis - void cal_stress(matrix& sigma); + void cal_stress(matrix& sigmatot); private : //call the vdw stress diff --git a/ABACUS.develop/source/src_pw/unitcell.cpp b/ABACUS.develop/source/src_pw/unitcell.cpp index a31cadaa72..518cc9dbab 100644 --- a/ABACUS.develop/source/src_pw/unitcell.cpp +++ b/ABACUS.develop/source/src_pw/unitcell.cpp @@ -1,7 +1,3 @@ -//========================================================== -// AUTHOR : Lixin He , mohan -// DATE : 2008-11-08 -//========================================================== #include #ifdef __MPI #include @@ -266,3 +262,101 @@ void UnitCell::set_iat2it(void) } return; } + +void UnitCell::update_pos_tau(const double* pos) +{ + int iat = 0; + for(int it = 0;it < this->ntype;it++) + { + Atom* atom = &this->atoms[it]; + for(int ia =0;ia< atom->na;ia++) + { + if(atom->mbl[ia].x!=0) + { + atom->tau[ia].x = pos[3*iat] / this->lat0; + } + if(atom->mbl[ia].y!=0) + { + atom->tau[ia].y = pos[3*iat+1] / this->lat0; + } + if(atom->mbl[ia].z!=0) + { + atom->tau[ia].z = pos[3*iat+2] / this->lat0; + } + + // the direct coordinates also need to be updated. + atom->taud[ia] = atom->tau[ia] * this->GT; + iat++; + } + } + assert(iat == this->nat); + return; +} + +void UnitCell::periodic_boundary_adjustment() +{ + //---------------------------------------------- + // because of the periodic boundary condition + // we need to adjust the atom positions, + // first adjust direct coordinates, + // then update them into cartesian coordinates, + //---------------------------------------------- + for(int it=0; itntype; it++) + { + Atom* atom = &this->atoms[it]; + for(int ia=0; iana; ia++) + { + // mohan update 2011-03-21 + if(atom->taud[ia].x<0) atom->taud[ia].x += 1.0; + if(atom->taud[ia].y<0) atom->taud[ia].y += 1.0; + if(atom->taud[ia].z<0) atom->taud[ia].z += 1.0; + if(atom->taud[ia].x>=1.0) atom->taud[ia].x -= 1.0; + if(atom->taud[ia].y>=1.0) atom->taud[ia].y -= 1.0; + if(atom->taud[ia].z>=1.0) atom->taud[ia].z -= 1.0; + + if(atom->taud[ia].x<0 || atom->taud[ia].y<0 + || atom->taud[ia].z<0 || + atom->taud[ia].x>=1.0 || + atom->taud[ia].y>=1.0 || + atom->taud[ia].z>=1.0) + { + ofs_warning << " it=" << it+1 << " ia=" << ia+1 << endl; + ofs_warning << "d=" << atom->taud[ia].x << " " << + atom->taud[ia].y << " " << atom->taud[ia].z << endl; + WARNING_QUIT("Ions_Move_Basic::move_ions","the movement of atom is larger than the length of cell."); + } + + atom->tau[ia] = atom->taud[ia] * this->latvec; + } + } + return; +} + +void UnitCell::bcast_atoms_tau() +{ +#ifdef __MPI + MPI_Barrier(MPI_COMM_WORLD); + for (int i=0;intype;it++) + { + Atom* atom = &this->atoms[it]; + for(int ia =0; iana; ia++) + { + pos[3*iat ] = atom->tau[ia].x*this->lat0; + pos[3*iat+1] = atom->tau[ia].y*this->lat0; + pos[3*iat+2] = atom->tau[ia].z*this->lat0; + iat++; + } + } + assert(iat == this->nat); + return; +} diff --git a/ABACUS.develop/source/src_pw/unitcell.h b/ABACUS.develop/source/src_pw/unitcell.h index 02139b858a..9d60a01af7 100644 --- a/ABACUS.develop/source/src_pw/unitcell.h +++ b/ABACUS.develop/source/src_pw/unitcell.h @@ -1,7 +1,3 @@ -//========================================================== -// AUTHOR : Lixin He , mohan -// DATE : 2008-11-08 -//========================================================== #ifndef UNITCELL_H #define UNITCELL_H @@ -70,6 +66,11 @@ class UnitCell void print_cell_cif(const string &fn)const; const double& getNelec(void)const {return electrons_number;} + void update_pos_tau(const double* pos); + void periodic_boundary_adjustment(); + void bcast_atoms_tau(); + void save_cartesian_position(double* pos)const; + protected: double electrons_number; diff --git a/ABACUS.develop/source/src_pw/unitcell_pseudo.cpp b/ABACUS.develop/source/src_pw/unitcell_pseudo.cpp index bace95e42a..e5eb560552 100644 --- a/ABACUS.develop/source/src_pw/unitcell_pseudo.cpp +++ b/ABACUS.develop/source/src_pw/unitcell_pseudo.cpp @@ -114,7 +114,7 @@ void UnitCell_pseudo::setup_cell( this->bcast_unitcell_pseudo(); // mohan add 2010-09-29 - ORB.bcast_files(); + ORB.bcast_files(ucell.ntype); #endif //======================================================== @@ -177,7 +177,7 @@ void UnitCell_pseudo::setup_cell( ofs_running << "\n\n\n\n"; - this->read_pseudopot(s_pseudopot_dir); + this->read_cell_pseudopots(s_pseudopot_dir); if(MY_RANK == 0) { diff --git a/ABACUS.develop/source/src_pw/unitcell_pseudo.h b/ABACUS.develop/source/src_pw/unitcell_pseudo.h index 78c5393039..19b5585c59 100644 --- a/ABACUS.develop/source/src_pw/unitcell_pseudo.h +++ b/ABACUS.develop/source/src_pw/unitcell_pseudo.h @@ -1,8 +1,3 @@ -//========================================================== -// AUTHOR : Lixin He , mohan -// DATE : 2008-11-08 -// Last Update: 2009-08-31 -//========================================================== #ifndef UNITCELL_PSEUDO_H #define UNITCELL_PSEUDO_H @@ -41,11 +36,10 @@ class UnitCell_pseudo : public UnitCell void check_dtau(void); void setup_cell_after_vc(const string &s_pseudopot_dir, const string &fn, ofstream &log); //LiuXh add 20180515 -private: // member variables bool set_atom_flag;//added on 2009-3-8 by mohan -private: // member functions - void read_pseudopot(const string &fn); // read in pseudopotential from files for each type of atom + // read in pseudopotential from files for each type of atom + void read_cell_pseudopots(const string &fn); //================================================================ // cal_natomwfc : calculate total number of atomic wavefunctions diff --git a/ABACUS.develop/source/src_pw/vdwd2.cpp b/ABACUS.develop/source/src_pw/vdwd2.cpp index 77a355ebaa..b3159576fc 100644 --- a/ABACUS.develop/source/src_pw/vdwd2.cpp +++ b/ABACUS.develop/source/src_pw/vdwd2.cpp @@ -103,7 +103,7 @@ void Vdwd2::cal_stress() TITLE("Vdwd2","stress"); para.initset(ucell); - stress.Reset(); + stress.Zero(); for( int it1=0; it1!=ucell.ntype; ++it1 ) { diff --git a/ABACUS.develop/source/src_pw/vdwd3.cpp b/ABACUS.develop/source/src_pw/vdwd3.cpp index 431d228556..96feb40e7c 100644 --- a/ABACUS.develop/source/src_pw/vdwd3.cpp +++ b/ABACUS.develop/source/src_pw/vdwd3.cpp @@ -1,275 +1,1236 @@ -#include"vdwd3.h" -#include"../src_global/element_name.h" -#include"../src_global/constants.h" -#include"../src_global/global_function.h" -#include -#include - -Vdwd3::Vdwd3( const UnitCell_pseudo &unitcell): - energy_result(0), - noabc(true), - alp(14.0), - max_elem(94), - maxc(5), - nline(32385), - ucell(unitcell), - init_set(false) -{ - disp = 0.0; - init_C6_tmp(); - init_r2r4(); - add_r2r4=VECTOR_TO_PTR(r2r4); - init_rcov(); - add_rcov=VECTOR_TO_PTR(rcov); -} - -void Vdwd3::atomkind (const UnitCell_pseudo &unitcell) -{ - atom_kind.resize(unitcell.ntype) ; - for ( vector::size_type i=0 ; i!=unitcell.ntype ; i++ ) - { - for (int j=0; j!=element_name.size(); j++) - { - if ( unitcell.atoms[i].psd == element_name[j] ) - { - atom_kind[i] = j ; - break; - } - } - } - return ; -} - - -void Vdwd3::XYZ( const UnitCell_pseudo &unitcell,double (*xyz)[3],int *iz) -{ - int k = 0; - for(int it=0 ; it=100) - { - i-=100; - icn+=1; - } - return icn; -} - -void Vdwd3::loadc6() -{ - init_mxc(); - int k = 0,iat,jat,iatcn,jatcn; - for(int n=0;n(C6_tmp[k+1])-1; - jat = static_cast(C6_tmp[k+2])-1; - iatcn = limit(iat); - jatcn = limit(jat); - - mxc[iat] = max(mxc[iat],iatcn); - mxc[jat] = max(mxc[jat],jatcn); - - c6ab[0][jatcn-1][iatcn-1][jat][iat] = C6_tmp[k]; - c6ab[1][jatcn-1][iatcn-1][jat][iat] = C6_tmp[k+3]; - c6ab[2][jatcn-1][iatcn-1][jat][iat] = C6_tmp[k+4]; - - c6ab[0][iatcn-1][jatcn-1][iat][jat] = C6_tmp[k]; - c6ab[1][iatcn-1][jatcn-1][iat][jat] = C6_tmp[k+4]; - c6ab[2][iatcn-1][jatcn-1][iat][jat] = C6_tmp[k+3]; - - } - return; -} - -void Vdwd3::setlat( const UnitCell_pseudo &unitcell) -{ - lat[0][0] = unitcell.latvec.e11* unitcell.lat0; - lat[0][1] = unitcell.latvec.e12* unitcell.lat0; - lat[0][2] = unitcell.latvec.e13* unitcell.lat0; - - lat[1][0] = unitcell.latvec.e21* unitcell.lat0; - lat[1][1] = unitcell.latvec.e22* unitcell.lat0; - lat[1][2] = unitcell.latvec.e23* unitcell.lat0; - - lat[2][0] = unitcell.latvec.e31* unitcell.lat0; - lat[2][1] = unitcell.latvec.e32* unitcell.lat0; - lat[2][2] = unitcell.latvec.e33* unitcell.lat0; - - return; -} - -/* void Vdwd3::setfuncpar(int &ver) -{ - if(ver==1) - { - s6 = 1.0; - rs6 = 1.217; - s18 = 0.722; - rs18 = 1.0; - } - else if(ver==2) - { - s6 = 1.0; - rs6 = 0.4289; - s18 = 0.7875; - rs18 = 4.4407; - } - return; -} */ - -void Vdwd3::initset() -{ - if(!init_set) - { - if(abc) - { - noabc = !abc; - } - atomkind(ucell); - loadc6(); - setlat(ucell); - setr0ab_(&max_elem,&BOHR_TO_A,r0ab); -/* if((s6==0)&&(rs6==0)&&(s18==0)&&(rs18==0)&&(rthr2==0)) - { - setfuncpar(version); - rthr2=95**2; - } */ - for(int i=0 ; i<3 ; i++) - { - tau_max[i] = 0; - } - if(model=="radius") - { - set_criteria_(&rthr2,lat,tau_max); - for(int i=0 ; i<3 ; i++) - { - rep_vdw[i] = int(tau_max[i])+1; - } - } - set_criteria_(&cn_thr2,lat,tau_max); - for(int i=0 ; i<3 ; i++) - { - rep_cn[i] = int(tau_max[i])+1; - } - for(int i=0 ; i<3 ; i++) - { - for(int j=0 ; j<3 ; j++) - { - stress[i][i] = 0; - sigma[i][i] = 0; - } - } - - init_set = true; - } - return; -} - -double Vdwd3::energy() -{ - TITLE("Vdwd3","energy"); - initset(); - double xyz[ucell.nat][3]; - int iz[ucell.nat]; - - XYZ(ucell,xyz,iz); - - double alp2 = alp+2; - double alp4 = alp+4; - pbcedisp_(&max_elem,&maxc,&ucell.nat,xyz,iz,c6ab,mxc,add_r2r4, - r0ab,add_rcov,&rs6,&rs18,&rs18,&alp,&alp2,&alp4, - &version,&noabc,&e6,&e8,&e10,&e12,&e63,lat, - &rthr2,rep_vdw,&cn_thr2,rep_cn); - - energy_result = (-s6*e6-s18*e8-e63)*2; - return energy_result; -} - -vector< vector > Vdwd3::force( - const bool force_for_vdw, - const bool stress_for_vdw, - matrix &force_vdw, - matrix &stress_result -) -{ - TITLE("Vdwd3","force"); - initset(); - double xyz[ucell.nat][3]; - int iz[ucell.nat]; - XYZ(ucell,xyz,iz); - double g[ucell.nat][3]; - for(int iat=0; iat!=ucell.nat; ++iat) - { - for(int j=0; j!=3; ++j) - { - g[iat][j] = 0; - } - } - - force_result.resize(ucell.nat); - for( int iat=0; iat!=ucell.nat; ++iat ) - { - force_result[iat].assign(3,0); - } - if(stress_for_vdw) stress_result.zero_out(); - - double alp2 = alp+2; - double alp4 = alp+4; - pbcgdisp_(&max_elem,&maxc,&ucell.nat,xyz,iz,c6ab,mxc,add_r2r4, - r0ab,add_rcov,&s6,&s18,&rs6,&rs18,&rs18,&alp,&alp2,&alp4, - &noabc,&version,g,&disp,stress,sigma,lat,rep_vdw,rep_cn, - &rthr2,&cn_thr2); - - for(int iat=0 ; iat> &lat, vector &tau_max) +{ + tau_max.resize(3); + double r_cutoff = sqrt(rthr); + Vector3 norm1 = (lat[1] ^ lat[2]).normalize(); + Vector3 norm2 = (lat[2] ^ lat[0]).normalize(); + Vector3 norm3 = (lat[0] ^ lat[1]).normalize(); + double cos10 = norm1 * lat[0]; + double cos21 = norm2 * lat[1]; + double cos32 = norm3 * lat[2]; + tau_max[0] = abs(r_cutoff/cos10); + tau_max[1] = abs(r_cutoff/cos21); + tau_max[2] = abs(r_cutoff/cos32); +} + +void Vdwd3::init(const UnitCell_pseudo &ucell) +{ + lat.resize(3); + lat[0] = ucell.a1*ucell.lat0; + lat[1] = ucell.a2*ucell.lat0; + lat[2] = ucell.a3*ucell.lat0; + + vectoratom_kind = atomkind(ucell); + iz.reserve(ucell.nat); + xyz.reserve(ucell.nat); + for(size_t it=0; it!=ucell.ntype; it++) + for(size_t ia=0; ia!=ucell.atoms[it].na; ia++) + { + iz.push_back(atom_kind[it]); + xyz.push_back(ucell.atoms[it].tau[ia] * ucell.lat0); + } + + vector tau_max(3); + if(para.model=="radius") + { + rep_vdw.resize(3); + set_criteria(para.rthr2,lat,tau_max); + for(size_t i=0 ; i<3 ; i++) + rep_vdw[i] = ceil(tau_max[i]); + } + else if(para.model=="period") + rep_vdw = {para.period.x, para.period.y, para.period.z}; + rep_cn.resize(3); + set_criteria(para.cn_thr2,lat,tau_max); + for(size_t i=0 ; i<3 ; i++) + rep_cn[i] = ceil(tau_max[i]); +} + +vector Vdwd3::atomkind (const UnitCell_pseudo &ucell) +{ + vectoratom_kind(ucell.ntype); + for(size_t i=0 ; i!=ucell.ntype ; i++) + for(int j=0; j!=element_name.size(); j++) + if (ucell.atoms[i].psd == element_name[j]) + { + atom_kind[i] = j; + break; + } + return atom_kind; +} + +void Vdwd3::getc6(int &iat, int &jat, double &nci, double &ncj, double &c6) +{ + double c6mem = -1e99, rsum = 0.0, csum = 0.0, r_save = 1e99; + double cn1 = 0.0, cn2 = 0.0, r = 0.0; + for(size_t i=0; i!=para.mxc[iat]; i++) + for(size_t j=0; j!=para.mxc[jat]; j++) + { + c6 = para.c6ab[0][j][i][jat][iat]; + if(c6 > 0) + { + cn1 = para.c6ab[1][j][i][jat][iat]; + cn2 = para.c6ab[2][j][i][jat][iat]; + r = pow((cn1-nci), 2)+pow((cn2-ncj), 2); + if(r < r_save) + { + r_save = r; + c6mem = c6; + } + double tmp1 = exp(para.k3*r); + rsum += tmp1; + csum += tmp1*c6; + } + } + c6 = (rsum > 1e-99) ? csum/rsum : c6mem; +} + +void Vdwd3::pbcncoord(vector &cn) +{ + for(size_t i=0; i!=ucell.nat; i++) + { + double xn = 0.0; + Vector3 tau; + double r2 = 0.0, rr = 0.0; + for(size_t iat=0; iat!=ucell.nat; iat++) + for(int taux=-rep_cn[0]; taux<=rep_cn[0]; taux++) + for(int tauy=-rep_cn[1]; tauy<=rep_cn[1]; tauy++) + for(int tauz=-rep_cn[2]; tauz<=rep_cn[2]; tauz++) + { + if(iat==i && taux==0 && tauy==0 && tauz==0) continue; + tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; + r2 = (xyz[iat]-xyz[i]+tau).norm2(); + if(r2 > para.cn_thr2) continue; + rr = (para.rcov[iz[i]]+para.rcov[iz[iat]])/sqrt(r2); + xn += 1.0/(1.0+exp(-para.k1*(rr-1.0))); + } + cn[i] = xn; + } +} + +void Vdwd3::pbcthreebody(vector &iz, vector> &lat, vector> &xyz, vector &rep_cn, vector &cc6ab, double &eabc) +{ + double sr9=0.75, alp9=-16.0; + int ij, ik, jk; + double r0ij, r0ik, r0jk, c9, rij2, rik2, rjk2, rr0ij, rr0ik, rr0jk, geomean, fdamp, tmp1, tmp2, tmp3, tmp4, ang; + Vector3 ijvec, ikvec, jkvec, jtau, ktau; + vector repmin(3), repmax(3); + for(int iat=2; iat!=ucell.nat; iat++) + for(int jat=1; jat!=iat; jat++) + { + ijvec = xyz[jat]-xyz[iat]; + ij = lin(iat, jat); + r0ij = para.r0ab[iz[jat]][iz[iat]]; + for(int kat=0; kat!=jat; kat++) + { + ik = lin(iat, kat); + jk = lin(jat, kat); + ikvec = xyz[kat]-xyz[iat]; + jkvec = xyz[kat]-xyz[jat]; + c9 = -cc6ab[ij]*cc6ab[ik]*cc6ab[jk]; + + r0ik = para.r0ab[iz[kat]][iz[iat]]; + r0jk = para.r0ab[iz[kat]][iz[jat]]; + + for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) + { + repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); + repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); + for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) + { + repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); + repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); + for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) + { + repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); + repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); + jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; + rij2 = (ijvec+jtau).norm2(); + if(rij2>para.cn_thr2) continue; + rr0ij = sqrt(rij2)/r0ij; + + for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) + for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) + for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) + { + ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; + rik2 = (ikvec+ktau).norm2(); + if(rik2>para.cn_thr2) continue; + rr0ik = sqrt(rik2)/r0ik; + + rjk2 = (jkvec+ktau-jtau).norm2(); + if(rjk2>para.cn_thr2) continue; + rr0jk = sqrt(rjk2)/r0jk; + + geomean = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); + fdamp = 1.0/(1.0+6.0*pow(sr9*geomean, alp9)); + tmp1 = (rij2+rjk2-rik2); + tmp2 = (rij2+rik2-rjk2); + tmp3 = (rik2+rjk2-rij2); + tmp4=rij2*rjk2*rik2; + + ang = (0.375*tmp1*tmp2*tmp3/tmp4+1.0)/pow(tmp4, 1.5); + + eabc += ang*c9*fdamp; + } // end ktau + } // end jtauz + } // end jtauy + } // end jtaux + } // end kat + } // end jat + //end iat + + for(int iat=1; iat!=ucell.nat; iat++) + { + int jat = iat; + ij = lin(iat, jat); + ijvec.set(0, 0, 0); + r0ij = para.r0ab[iz[jat]][iz[iat]]; + for(int kat=0; kat!=iat; kat++) + { + jk = lin(jat, kat); + ik = jk; + ikvec = xyz[kat] - xyz[iat]; + jkvec = ikvec; + c9 = -cc6ab[ij]*cc6ab[ik]*cc6ab[jk]; + + r0ik = para.r0ab[iz[kat]][iz[iat]]; + r0jk = para.r0ab[iz[kat]][iz[jat]]; + for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) + { + repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); + repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); + for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) + { + repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); + repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); + for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) + { + repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); + repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); + if(jtaux == 0 && jtauy == 0 && jtauz == 0) continue; + jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; + rij2 = (ijvec+jtau).norm2(); + if(rij2>para.cn_thr2) continue; + rr0ij = sqrt(rij2)/r0ij; + + for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) + for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) + for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) + { + ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; + rik2 = (ikvec+ktau).norm2(); + if(rik2>para.cn_thr2) continue; + rr0ik = sqrt(rik2)/r0ik; + + rjk2 = (jkvec+ktau-jtau).norm2(); + if(rjk2>para.cn_thr2) continue; + rr0jk = sqrt(rjk2)/r0jk; + + geomean = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); + fdamp = 1.0/(1.0+6.0*pow(sr9*geomean, alp9)); + tmp1 = (rij2+rjk2-rik2); + tmp2 = (rij2+rik2-rjk2); + tmp3 = (rik2+rjk2-rij2); + tmp4=rij2*rjk2*rik2; + + ang = (0.375*tmp1*tmp2*tmp3/tmp4+1.0)/pow(tmp4, 1.5); + + eabc += ang*c9*fdamp/2.0; + } // end ktau + } //end jtauz + } // end jtauy + } // end jtaux + } // end kat + } // end iat + + for(int iat=1; iat!=ucell.nat; iat++) + for(int jat=0; jat!=iat; jat++) + { + int kat = jat; + ij = lin(iat, jat); + jk = lin(jat, kat); + ik = ij; + ikvec = xyz[kat] - xyz[iat]; + ijvec = ikvec; + jkvec.set(0, 0, 0); + c9 = -cc6ab[ij]*cc6ab[ik]*cc6ab[jk]; + + r0ij = para.r0ab[iz[jat]][iz[iat]]; + r0ik = r0ij; + r0jk = para.r0ab[iz[kat]][iz[jat]]; + + for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) + { + repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); + repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); + for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) + { + repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); + repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); + for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) + { + repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); + repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); + jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; + rij2 = (ijvec+jtau).norm2(); + if(rij2>para.cn_thr2) continue; + rr0ij = sqrt(rij2)/r0ij; + + for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) + for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) + for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) + { + if(jtaux == ktaux && jtauy == ktauy && jtauz == ktauz) continue; + ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; + rik2 = (ikvec+ktau).norm2(); + if(rik2>para.cn_thr2) continue; + rr0ik = sqrt(rik2)/r0ik; + + rjk2 = (jkvec+ktau-jtau).norm2(); + if(rjk2>para.cn_thr2) continue; + rr0jk = sqrt(rjk2)/r0jk; + + geomean = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); + fdamp = 1.0/(1.0+6.0*pow(sr9*geomean, alp9)); + tmp1 = (rij2+rjk2-rik2); + tmp2 = (rij2+rik2-rjk2); + tmp3 = (rik2+rjk2-rij2); + tmp4=rij2*rjk2*rik2; + + ang = (0.375*tmp1*tmp2*tmp3/tmp4+1.0)/pow(tmp4, 1.5); + + eabc += ang*c9*fdamp/2.0; + } // end ktau + } //end jtauz + } // end jtauy + } // end jtaux + } // end jat + // end iat + + for(int iat=0; iat!=ucell.nat; iat++) + { + int jat = iat; + int kat = iat; + ijvec.set(0, 0, 0); + ij = lin(iat, iat); + ik = ij; + jk = ij; + ikvec = ijvec; + jkvec = ikvec; + c9 = -cc6ab[ij]*cc6ab[ik]*cc6ab[jk]; + + r0ij = para.r0ab[iz[iat]][iz[iat]]; + r0ik = r0ij; + r0jk = r0ij; + + for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) + { + repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); + repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); + for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) + { + repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); + repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); + for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) + { + repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); + repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); + jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; + if(jtaux == 0 && jtauy == 0 && jtauz == 0) continue; + rij2 = jtau.norm2(); + if(rij2>para.cn_thr2) continue; + rr0ij = sqrt(rij2)/r0ij; + + for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) + for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) + for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) + { + if(ktaux == 0 && ktauy == 0 && ktauz == 0) continue; + if(jtaux == ktaux && jtauy == ktauy && jtauz == ktauz) continue; + ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; + rik2 = ktau.norm2(); + if(rik2>para.cn_thr2) continue; + rr0ik = sqrt(rik2)/r0ik; + + rjk2 = (jkvec+ktau-jtau).norm2(); + if(rjk2>para.cn_thr2) continue; + rr0jk = sqrt(rjk2)/r0jk; + + geomean = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); + fdamp = 1.0/(1.0+6.0*pow(sr9*geomean, alp9)); + tmp1 = (rij2+rjk2-rik2); + tmp2 = (rij2+rik2-rjk2); + tmp3 = (rik2+rjk2-rij2); + tmp4=rij2*rjk2*rik2; + + ang = (0.375*tmp1*tmp2*tmp3/tmp4+1.0)/pow(tmp4, 1.5); + + eabc += ang*c9*fdamp/6.0; + } // end ktau + } //end jtauz + } // end jtauy + } // end jtaux + + } // end iat +} + +void Vdwd3::cal_energy() +{ + TITLE("Vdwd3","cal_energy"); + init(ucell); + + int ij; + double c6 = 0.0, c8 = 0.0, r2 = 0.0, r6 = 0.0, r8 = 0.0, rr = 0.0, damp6 = 0.0, damp8 = 0.0; + double e6 = 0.0, e8 = 0.0, eabc = 0.0; + vector cc6ab(ucell.nat*ucell.nat), cn(ucell.nat); + pbcncoord(cn); + Vector3 tau; + if(para.version == "d3_0") // DFT-D3(zero-damping) + { + double tmp; + for(int iat=0; iat!=ucell.nat-1; iat++) + for(int jat=iat+1; jat!=ucell.nat; jat++) + { + getc6(iz[iat], iz[jat], cn[iat], cn[jat], c6); + if(para.abc) + { + ij = lin(iat, jat); + cc6ab[ij] = sqrt(c6); + } + for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) + for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) + for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) + { + tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; + r2 = (xyz[iat]-xyz[jat]+tau).norm2(); + if(r2 > para.rthr2) continue; + rr = para.r0ab[iz[iat]][iz[jat]]/sqrt(r2); + // zero-damping function + tmp = para.rs6*rr; + damp6 = 1.0/(1.0+6.0*pow(tmp, para.alp6)); + tmp = para.rs18*rr; + damp8 = 1.0/(1.0+6.0*pow(tmp, para.alp8)); + + r6 = pow(r2, 3); + e6 += damp6/r6*c6; + + c8 = 3.0*para.r2r4[iz[iat]]*para.r2r4[iz[jat]]*c6; + r8 = r6*r2; + e8 += c8*damp8/r8; + } // end tau + } // end jat + + for(int iat=0; iat!=ucell.nat; iat++) + { + int jat = iat; + getc6(iz[iat], iz[jat], cn[iat], cn[jat], c6); + if(para.abc) + { + ij = lin(iat, jat); + cc6ab[ij] = sqrt(c6); + } + for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) + for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) + for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) + { + if(taux==0 && tauy==0 && tauz==0) continue; + tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; + r2 = tau.norm2(); + if(r2 > para.rthr2) continue; + rr = para.r0ab[iz[iat]][iz[jat]]/sqrt(r2); + + // zero-damping function + tmp = para.rs6*rr; + damp6 = 1.0/(1.0+6.0*pow(tmp,para.alp6)); + tmp = para.rs18*rr; + damp8 = 1.0/(1.0+6.0*pow(tmp, para.alp8)); + + r6 = pow(r2, 3); + e6 += damp6/r6*c6*0.5; + + c8 = 3.0*para.r2r4[iz[iat]]*para.r2r4[iz[jat]]*c6; + r8 = r6*r2; + e8 += c8*damp8/r8*0.5; + } // end tau + } // end iat + } // end d3_0 + else if(para.version == "d3_bj") // DFT-D3(BJ-damping) + { + double r42; + for(int iat=0; iat!=ucell.nat; iat++) + { + for(int jat=iat+1; jat!=ucell.nat; jat++) + { + getc6(iz[iat], iz[jat], cn[iat], cn[jat], c6); + if(para.abc) + { + ij = lin(iat, jat); + cc6ab[ij] = sqrt(c6); + } + for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) + for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) + for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) + { + tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; + r2 = (xyz[iat]-xyz[jat]+tau).norm2(); + if(r2 > para.rthr2) continue; + rr = para.r0ab[iz[iat]][iz[jat]]/sqrt(r2); + + // BJ-damping function + r42 = para.r2r4[iz[iat]]*para.r2r4[iz[jat]]; + damp6 = pow((para.rs6*sqrt(3.0*r42)+para.rs18), 6); + damp8 = pow((para.rs6*sqrt(3.0*r42)+para.rs18), 8); + + r6 = pow(r2, 3); + e6 += c6/(r6+damp6); + + c8 = 3.0*c6*r42; + r8 = r6*r2; + e8 += c8/(r8+damp8); + } // end tau + } // end jat + int jat = iat; + getc6(iz[iat], iz[jat], cn[iat], cn[jat], c6); + r42 = para.r2r4[iz[iat]]*para.r2r4[iz[jat]]; + damp6 = pow((para.rs6*sqrt(3.0*r42)+para.rs18), 6); + damp8 = pow((para.rs6*sqrt(3.0*r42)+para.rs18), 8); + if(para.abc) + { + ij = lin(iat, jat); + cc6ab[ij] = sqrt(c6); + } + for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) + for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) + for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) + { + if(taux==0 && tauy==0 && tauz==0) continue; + tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; + r2 = tau.norm2(); + if(r2 > para.rthr2) continue; + rr = para.r0ab[iz[iat]][iz[jat]]/sqrt(r2); + + r6 = pow(r2, 3); + e6 += c6/(r6+damp6)*0.5; + + c8 = 3.0*c6*r42; + r8 = r6*r2; + e8 += c8/(r8+damp8)*0.5; + } // end tau + } // end iat + } // end d3_bj + + if(para.abc) + { + pbcthreebody(iz, lat, xyz, rep_cn, cc6ab, eabc); + } + energy = (-para.s6*e6-para.s18*e8-eabc)*2; +} + +void Vdwd3::get_dc6_dcnij(int &mxci, int &mxcj, double &cni, double &cnj, int &izi, int &izj, int &iat, int &jat, double &c6check, double &dc6i, double &dc6j) +{ + double r_save = 9999.0, c6mem = -1e99, zaehler = 0.0, nenner = 0.0; + double dzaehler_i = 0.0, dnenner_i = 0.0, dzaehler_j = 0.0, dnenner_j = 0.0; + double c6ref = 0.0, cn_refi = 0.0, cn_refj = 0.0, r = 0.0, expterm = 0.0, term = 0.0; + for(size_t a=0; a!=mxci; a++) + for(size_t b=0; b!=mxcj; b++) + { + c6ref = para.c6ab[0][b][a][izj][izi]; + if(c6ref > 0) + { + cn_refi = para.c6ab[1][b][a][izj][izi]; + cn_refj = para.c6ab[2][b][a][izj][izi]; + r = (cn_refi-cni)*(cn_refi-cni)+(cn_refj-cnj)*(cn_refj-cnj); + if(r < r_save) + { + r_save = r; + c6mem = c6ref; + } + expterm = exp(para.k3*r); + zaehler += c6ref*expterm; + nenner += expterm; + expterm *= 2.0*para.k3; + term = expterm*(cni-cn_refi); + dzaehler_i += c6ref*term; + dnenner_i += term; + + term = expterm*(cnj-cn_refj); + dzaehler_j += c6ref*term; + dnenner_j += term; + } + } + + if(nenner > 1e-99) + { + c6check = zaehler/nenner; + dc6i = ((dzaehler_i*nenner)-(dnenner_i*zaehler))/(nenner*nenner); + dc6j = ((dzaehler_j*nenner)-(dnenner_j*zaehler))/(nenner*nenner); + } + else + { + c6check = c6mem; + dc6i = 0.0; + dc6j = 0.0; + } +} + +void Vdwd3::pbcgdisp(vector> &g, matrix &sigma) +{ + init(ucell); + vector c6save(ucell.nat*(ucell.nat+1)), dc6_rest_sum(ucell.nat*(ucell.nat+1)/2), dc6i(ucell.nat), cn(ucell.nat); + pbcncoord(cn); + vector> dc6ij(ucell.nat, vector(ucell.nat)); + double c6 = 0.0, dc6iji = 0.0, dc6ijj = 0.0; + double r = 0.0, r0 = 0.0, r2 = 0.0, r6 = 0.0, r7 = 0.0, r8 = 0.0, r9 = 0.0; + double r42 = 0.0, rcovij = 0.0, t6 = 0.0, t8 = 0.0, dc6_rest = 0.0; + int linii = 0, linij = 0; + Vector3 tau; + vector>>> drij(ucell.nat*(ucell.nat+1)/2, vector>>(2*rep_vdw[0]+1, vector>(2*rep_vdw[1]+1, vector(2*rep_vdw[2]+1)))); + if(para.version == "d3_0") + { + double damp6 = 0.0, damp8 = 0.0; + for(int iat=0; iat!=ucell.nat; iat++) + { + get_dc6_dcnij(para.mxc[iz[iat]], para.mxc[iz[iat]], cn[iat], cn[iat], iz[iat], iz[iat], iat, iat, c6, dc6iji, dc6ijj); + + linii = lin(iat, iat); + c6save[linii] = c6; + dc6ij[iat][iat] = dc6iji; + r0 = para.r0ab[iz[iat]][iz[iat]]; + r42 = para.r2r4[iz[iat]]*para.r2r4[iz[iat]]; + rcovij = para.rcov[iz[iat]]+para.rcov[iz[iat]]; + + for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) + for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) + for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) + { + tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; + + // first dE/d(tau) + r2 = tau.norm2(); + if(r2 > 0.1 && r2 < para.rthr2) + { + r = sqrt(r2); + r6 = pow(r2, 3); + r7 = r6*r; + r8 = r6*r2; + r9 = r8*r; + + t6 = pow(r/(para.rs6*r0), -para.alp6); + damp6 = 1.0/(1.0+6.0*t6); + t8 = pow(r/(para.rs18*r0), -para.alp8); + damp8 = 1.0/(1.0+6.0*t8); + + // d(r^(-6))/d(tau) + drij[linii][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]] += (-para.s6*(6.0/(r7)*c6*damp6)-para.s18*(24.0/(r9)*c6*r42*damp8))*0.5; + // d(f_dmp)/d(tau) + drij[linii][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]] += (para.s6*c6/r7*6.0*para.alp6*t6*damp6*damp6+para.s18*c6*r42/r9*18.0*para.alp8*t8*damp8*damp8)*0.5; + + dc6_rest = (para.s6/r6*damp6+3.0*para.s18*r42/r8*damp8)*0.5; + dc6i[iat] += dc6_rest*(dc6iji+dc6ijj); + dc6_rest_sum[linii] += dc6_rest; + } + } // end tau + for(int jat=0; jat!=iat; jat++) + { + get_dc6_dcnij(para.mxc[iz[iat]], para.mxc[iz[jat]], cn[iat], cn[jat], iz[iat], iz[jat], iat, jat, c6, dc6iji, dc6ijj); + + linij = lin(iat, jat); + c6save[linij] = c6; + r0 = para.r0ab[iz[iat]][iz[jat]]; + r42 = para.r2r4[iz[iat]]*para.r2r4[iz[jat]]; + rcovij = para.rcov[iz[iat]]+para.rcov[iz[jat]]; + dc6ij[jat][iat] = dc6iji; + dc6ij[iat][jat] = dc6ijj; + for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) + for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) + for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) + { + tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; + r2 = (xyz[jat]-xyz[iat]+tau).norm2(); + if(r2 > para.rthr2) continue; + + r = sqrt(r2); + r6 = pow(r2, 3); + r7 = r6*r; + r8 = r6*r2; + r9 = r8*r; + + t6 = pow(r/(para.rs6*r0), -para.alp6); + damp6 = 1.0/(1.0+6.0*t6); + t8 = pow(r/(para.rs18*r0), -para.alp8); + damp8 = 1.0/(1.0+6.0*t8); + + // d(r^(-6))/d(r_ij) + drij[linij][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]] += -para.s6*(6.0/(r7)*c6*damp6)-para.s18*(24.0/(r9)*c6*r42*damp8); + // d(f_dmp)/d(r_ij) + drij[linij][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]] += para.s6*c6/r7*6.0*para.alp6*t6*damp6*damp6+para.s18*c6*r42/r9*18.0*para.alp8*t8*damp8*damp8; + + dc6_rest = para.s6/r6*damp6+3.0*para.s18*r42/r8*damp8; + dc6i[iat] += dc6_rest*dc6iji; + dc6i[jat] += dc6_rest*dc6ijj; + dc6_rest_sum[linij] += dc6_rest; + } // end tau + } // end jat + } // end iat + } // end d3_0 + else if(para.version == "d3_bj") + { + double r4; + for(int iat=0; iat!=ucell.nat; iat++) + { + get_dc6_dcnij(para.mxc[iz[iat]], para.mxc[iz[iat]], cn[iat], cn[iat], iz[iat], iz[iat], iat, iat, c6, dc6iji, dc6ijj); + + linii = lin(iat, iat); + c6save[linii] = c6; + dc6ij[iat][iat] = dc6iji; + r42 = para.r2r4[iz[iat]]*para.r2r4[iz[iat]]; + r0 = para.rs6*sqrt(3.0*r42)+para.rs18; + rcovij = para.rcov[iz[iat]]+para.rcov[iz[iat]]; + + for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) + for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) + for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) + { + tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; + + // first dE/d(tau) + r2 = tau.norm2(); + if(r2 > 0.1 && r2 < para.rthr2) + { + r = sqrt(r2); + r4 = r2*r2; + r6 = pow(r2, 3); + r7 = r6*r; + r8 = r6*r2; + r9 = r8*r; + + t6 = r6+pow(r0, 6); + t8 = r8+pow(r0, 8); + + // d(1/r^(-6)+r0^6)/d(r) + drij[linii][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]] += -para.s6*c6*6.0*r4*r/(t6*t6)*0.5-para.s18*c6*24.0*r42*r7/(t8*t8)*0.5; + + dc6_rest = (para.s6/t6+3.0*para.s18*r42/t8)*0.5; + dc6i[iat] += dc6_rest*(dc6iji+dc6ijj); + dc6_rest_sum[linii] += dc6_rest; + } + } // end tau + for(int jat=0; jat!=iat; jat++) + { + get_dc6_dcnij(para.mxc[iz[iat]], para.mxc[iz[jat]], cn[iat], cn[jat], iz[iat], iz[jat], iat, jat, c6, dc6iji, dc6ijj); + + linij = lin(iat, jat); + c6save[linij] = c6; + r42 = para.r2r4[iz[iat]]*para.r2r4[iz[jat]]; + r0 = para.rs6*sqrt(3.0*r42)+para.rs18; + rcovij = para.rcov[iz[iat]]+para.rcov[iz[jat]]; + dc6ij[jat][iat] = dc6iji; + dc6ij[iat][jat] = dc6ijj; + for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) + for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) + for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) + { + tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; + r2 = (xyz[jat]-xyz[iat]+tau).norm2(); + if(r2 > para.rthr2) continue; + + r = sqrt(r2); + r4 = r2*r2; + r6 = pow(r2, 3); + r7 = r6*r; + r8 = r6*r2; + r9 = r8*r; + + t6 = r6+pow(r0, 6); + t8 = r8+pow(r0, 8); + + drij[linij][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]] += -para.s6*c6*6.0*r4*r/(t6*t6)-para.s18*c6*24.0*r42*r7/(t8*t8); + + dc6_rest = para.s6/t6+3.0*para.s18*r42/t8; + dc6i[iat] += dc6_rest*dc6iji; + dc6i[jat] += dc6_rest*dc6ijj; + dc6_rest_sum[linij] += dc6_rest; + } // end tau + } // end jat + } // end iat + } // end d3_bj + + if(para.abc) + { + Vector3 ijvec, ikvec, jkvec, jtau, ktau; + vector repmin(3), repmax(3); + double sr9=0.75, alp9=-16.0; + double linik, linjk, rij2, rik2, rjk2, rr0ij, rr0ik, rr0jk, geomean2, geomean, geomean3, r0av, r; + double c6ij, c6ik, c6jk, c9, damp9, ang, dfdmp, dang, tmp1, dc9; + for(int iat=2; iat!=ucell.nat; iat++) + for(int jat=1; jat!=iat; jat++) + { + linij = lin(iat, jat); + ijvec = xyz[jat] - xyz[iat]; + + c6ij = c6save[linij]; + for(int kat=0; kat!=jat; kat++) + { + linik = lin(iat, kat); + linjk = lin(jat, kat); + ikvec = xyz[kat] - xyz[iat]; + jkvec = xyz[kat] - xyz[jat]; + + c6ik = c6save[linik]; + c6jk = c6save[linjk]; + c9 = -1.0*sqrt(c6ij*c6ik*c6jk); + + for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) + { + repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); + repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); + for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) + { + repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); + repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); + for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) + { + repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); + repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); + jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; + rij2 = (ijvec+jtau).norm2(); + if(rij2>para.cn_thr2) continue; + rr0ij = sqrt(rij2)/para.r0ab[iz[jat]][iz[iat]]; + + for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) + for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) + for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) + { + ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; + rik2 = (ikvec+ktau).norm2(); + if(rik2>para.cn_thr2) continue; + + rjk2 = (jkvec+ktau-jtau).norm2(); + if(rjk2>para.cn_thr2) continue; + rr0ik = sqrt(rik2)/para.r0ab[iz[kat]][iz[iat]]; + rr0jk = sqrt(rjk2)/para.r0ab[iz[kat]][iz[jat]]; + + geomean2 = rij2*rjk2*rik2; + r0av = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); + damp9 = 1.0/(1.0+6.0*pow(sr9*r0av, alp9)); + geomean = sqrt(geomean2); + geomean3 = geomean*geomean2; + ang = 0.375*(rij2+rjk2-rik2)*(rij2-rjk2+rik2)*(-rij2+rjk2+rik2)/(geomean3*geomean2)+1.0/geomean3; + dc6_rest = ang*damp9; + dfdmp = 2.0*alp9*pow(0.75*r0av, alp9)*damp9*damp9; + + r = sqrt(rij2); + dang = -0.375*(pow(rij2, 3)+pow(rij2, 2)*(rjk2+rik2)+rij2*(3.0*pow(rjk2, 2)+2.0*rjk2*rik2+3.0*pow(rik2, 2))-5.0*pow(rjk2-rik2, 2)*(rjk2+rik2))/(r*geomean3*geomean2); + tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; + drij[linij][jtaux+rep_vdw[0]][jtauy+rep_vdw[1]][jtauz+rep_vdw[2]] -= tmp1; + + r = sqrt(rik2); + dang = -0.375*(pow(rik2, 3)+pow(rik2, 2)*(rjk2+rij2)+rik2*(3.0*pow(rjk2, 2)+2.0*rjk2*rij2+3.0*pow(rij2, 2))-5.0*pow(rjk2-rij2, 2)*(rjk2+rij2))/(r*geomean3*geomean2); + tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; + drij[linik][ktaux+rep_vdw[0]][ktauy+rep_vdw[1]][ktauz+rep_vdw[2]] -= tmp1; + + r = sqrt(rjk2); + dang = -0.375*(pow(rjk2, 3)+pow(rjk2, 2)*(rik2+rij2)+rjk2*(3.0*pow(rik2, 2)+2.0*rik2*rij2+3.0*pow(rij2, 2))-5.0*pow(rik2-rij2, 2)*(rik2+rij2))/(r*geomean3*geomean2); + tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; + drij[linjk][ktaux-jtaux+rep_vdw[0]][ktauy-jtauy+rep_vdw[1]][ktauz-jtauz+rep_vdw[2]] -= tmp1; + + dc9 = (dc6ij[jat][iat]/c6ij+dc6ij[kat][iat]/c6ik)*c9*0.5; + dc6i[iat] += dc6_rest*dc9; + + dc9 = (dc6ij[iat][jat]/c6ij+dc6ij[kat][jat]/c6jk)*c9*0.5; + dc6i[jat] += dc6_rest*dc9; + + dc9 = (dc6ij[iat][kat]/c6ik+dc6ij[jat][kat]/c6jk)*c9*0.5; + dc6i[kat] += dc6_rest*dc9; + } // end ktau + } // end jtauz + } //end jtauy + } // end jtaux + } // end kat + } // end jat + + for(int iat=1; iat!=ucell.nat; iat++) + { + int jat = iat; + linij = lin(iat, jat); + ijvec.set(0, 0, 0); + + c6ij = c6save[linij]; + for(int kat=0; kat!=iat; kat++) + { + linjk = lin(jat, kat); + linik = linjk; + ikvec = xyz[kat] - xyz[iat]; + jkvec = ikvec; + + c6ik = c6save[linik]; + c6jk = c6ik; + c9 = -1.0*sqrt(c6ij*c6ik*c6jk); + + for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) + { + repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); + repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); + for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) + { + repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); + repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); + for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) + { + repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); + repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); + if(jtaux == 0 && jtauy == 0 && jtauz == 0) continue; + jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; + rij2 = jtau.norm2(); + if(rij2>para.cn_thr2) continue; + rr0ij = sqrt(rij2)/para.r0ab[iz[jat]][iz[iat]]; + + for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) + for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) + for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) + { + ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; + rik2 = (ikvec+ktau).norm2(); + if(rik2>para.cn_thr2) continue; + + rjk2 = (jkvec+ktau-jtau).norm2(); + if(rjk2>para.cn_thr2) continue; + rr0ik = sqrt(rik2)/para.r0ab[iz[kat]][iz[iat]]; + rr0jk = sqrt(rjk2)/para.r0ab[iz[kat]][iz[jat]]; + + geomean2 = rij2*rjk2*rik2; + r0av = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); + damp9 = 1.0/(1.0+6.0*pow(sr9*r0av, alp9)); + geomean = sqrt(geomean2); + geomean3 = geomean*geomean2; + ang = 0.375*(rij2+rjk2-rik2)*(rij2-rjk2+rik2)*(-rij2+rjk2+rik2)/(geomean3*geomean2)+1.0/geomean3; + dc6_rest = ang*damp9/2.0; + dfdmp = 2.0*alp9*pow(0.75*r0av, alp9)*damp9*damp9; + + r = sqrt(rij2); + dang = -0.375*(pow(rij2, 3)+pow(rij2, 2)*(rjk2+rik2)+rij2*(3.0*pow(rjk2, 2)+2.0*rjk2*rik2+3.0*pow(rik2, 2))-5.0*pow(rjk2-rik2, 2)*(rjk2+rik2))/(r*geomean3*geomean2); + tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; + drij[linij][jtaux+rep_vdw[0]][jtauy+rep_vdw[1]][jtauz+rep_vdw[2]] -= tmp1/2.0; + + r = sqrt(rik2); + dang = -0.375*(pow(rik2, 3)+pow(rik2, 2)*(rjk2+rij2)+rik2*(3.0*pow(rjk2, 2)+2.0*rjk2*rij2+3.0*pow(rij2, 2))-5.0*pow(rjk2-rij2, 2)*(rjk2+rij2))/(r*geomean3*geomean2); + tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; + drij[linik][ktaux+rep_vdw[0]][ktauy+rep_vdw[1]][ktauz+rep_vdw[2]] -= tmp1/2.0; + + r = sqrt(rjk2); + dang = -0.375*(pow(rjk2, 3)+pow(rjk2, 2)*(rik2+rij2)+rjk2*(3.0*pow(rik2, 2)+2.0*rik2*rij2+3.0*pow(rij2, 2))-5.0*pow(rik2-rij2, 2)*(rik2+rij2))/(r*geomean3*geomean2); + tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; + drij[linjk][ktaux-jtaux+rep_vdw[0]][ktauy-jtauy+rep_vdw[1]][ktauz-jtauz+rep_vdw[2]] -= tmp1/2.0; + + dc9 = (dc6ij[jat][iat]/c6ij+dc6ij[kat][iat]/c6ik)*c9*0.5; + dc6i[iat] += dc6_rest*dc9; + + dc9 = (dc6ij[iat][jat]/c6ij+dc6ij[kat][jat]/c6jk)*c9*0.5; + dc6i[jat] += dc6_rest*dc9; + + dc9 = (dc6ij[iat][kat]/c6ik+dc6ij[jat][kat]/c6jk)*c9*0.5; + dc6i[kat] += dc6_rest*dc9; + } // end ktau + } // end jtauz + } //end jtauy + } // end jtaux + } // end kat + } // end iat + + for(int iat=1; iat!=ucell.nat; iat++) + for(int jat=0; jat!=iat; jat++) + { + int kat = jat; + linij = lin(iat, jat); + linjk = lin(jat, kat); + linik = linij; + ikvec = xyz[kat] - xyz[iat]; + ijvec = ikvec; + jkvec.set(0, 0, 0); + + c6ij = c6save[linij]; + c6ik = c6ij; + c6jk = c6save[linjk]; + c9 = -1.0*sqrt(c6ij*c6ik*c6jk); + + for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) + { + repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); + repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); + for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) + { + repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); + repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); + for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) + { + repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); + repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); + jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; + rij2 = (ijvec+jtau).norm2(); + if(rij2>para.cn_thr2) continue; + rr0ij = sqrt(rij2)/para.r0ab[iz[jat]][iz[iat]]; + + for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) + for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) + for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) + { + if(jtaux == ktaux && jtauy == ktauy && jtauz == ktauz) continue; + ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; + rik2 = (ikvec+ktau).norm2(); + if(rik2>para.cn_thr2) continue; + rr0ik = sqrt(rik2)/para.r0ab[iz[kat]][iz[iat]]; + + rjk2 = (jkvec+ktau-jtau).norm2(); + if(rjk2>para.cn_thr2) continue; + rr0jk = sqrt(rjk2)/para.r0ab[iz[kat]][iz[jat]]; + + geomean2 = rij2*rjk2*rik2; + r0av = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); + damp9 = 1.0/(1.0+6.0*pow(sr9*r0av, alp9)); + geomean = sqrt(geomean2); + geomean3 = geomean*geomean2; + ang = 0.375*(rij2+rjk2-rik2)*(rij2-rjk2+rik2)*(-rij2+rjk2+rik2)/(geomean3*geomean2)+1.0/geomean3; + dc6_rest = ang*damp9/2.0; + dfdmp = 2.0*alp9*pow(0.75*r0av, alp9)*damp9*damp9; + + r = sqrt(rij2); + dang = -0.375*(pow(rij2, 3)+pow(rij2, 2)*(rjk2+rik2)+rij2*(3.0*pow(rjk2, 2)+2.0*rjk2*rik2+3.0*pow(rik2, 2))-5.0*pow(rjk2-rik2, 2)*(rjk2+rik2))/(r*geomean3*geomean2); + tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; + drij[linij][jtaux+rep_vdw[0]][jtauy+rep_vdw[1]][jtauz+rep_vdw[2]] -= tmp1/2.0; + + r = sqrt(rik2); + dang = -0.375*(pow(rik2, 3)+pow(rik2, 2)*(rjk2+rij2)+rik2*(3.0*pow(rjk2, 2)+2.0*rjk2*rij2+3.0*pow(rij2, 2))-5.0*pow(rjk2-rij2, 2)*(rjk2+rij2))/(r*geomean3*geomean2); + tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; + drij[linik][ktaux+rep_vdw[0]][ktauy+rep_vdw[1]][ktauz+rep_vdw[2]] -= tmp1/2.0; + + r = sqrt(rjk2); + dang = -0.375*(pow(rjk2, 3)+pow(rjk2, 2)*(rik2+rij2)+rjk2*(3.0*pow(rik2, 2)+2.0*rik2*rij2+3.0*pow(rij2, 2))-5.0*pow(rik2-rij2, 2)*(rik2+rij2))/(r*geomean3*geomean2); + tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; + drij[linjk][ktaux-jtaux+rep_vdw[0]][ktauy-jtauy+rep_vdw[1]][ktauz-jtauz+rep_vdw[2]] -= tmp1/2.0; + + dc9 = (dc6ij[jat][iat]/c6ij+dc6ij[kat][iat]/c6ik)*c9*0.5; + dc6i[iat] += dc6_rest*dc9; + + dc9 = (dc6ij[iat][jat]/c6ij+dc6ij[kat][jat]/c6jk)*c9*0.5; + dc6i[jat] += dc6_rest*dc9; + + dc9 = (dc6ij[iat][kat]/c6ik+dc6ij[jat][kat]/c6jk)*c9*0.5; + dc6i[kat] += dc6_rest*dc9; + } // end ktau + } // end jtauz + } //end jtauy + } // end jtaux + } // end jat + // end iat + + for(int iat=0; iat!=ucell.nat; iat++) + { + int jat = iat; + int kat = iat; + ijvec.set(0, 0, 0); + linij = lin(iat, jat); + linik = lin(iat, kat); + linjk = lin(jat, kat); + ikvec = ijvec; + jkvec = ikvec; + c6ij = c6save[linij]; + c6ik = c6ij; + c6jk = c6ij; + c9 = -1.0*sqrt(c6ij*c6ik*c6jk); + + for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) + { + repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); + repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); + for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) + { + repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); + repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); + for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) + { + repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); + repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); + if(jtaux == 0 && jtauy == 0 && jtauz == 0) continue; + jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; + rij2 = jtau.norm2(); + if(rij2>para.cn_thr2) continue; + rr0ij = sqrt(rij2)/para.r0ab[iz[jat]][iz[iat]]; + + for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) + for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) + for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) + { + if(ktaux == 0 && ktauy == 0 && ktauz == 0) continue; + if(jtaux == ktaux && jtauy == ktauy && jtauz == ktauz) continue; + ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; + rik2 = ktau.norm2(); + if(rik2>para.cn_thr2) continue; + rr0ik = sqrt(rik2)/para.r0ab[iz[kat]][iz[iat]]; + + rjk2 = (jkvec+ktau-jtau).norm2(); + if(rjk2>para.cn_thr2) continue; + rr0jk = sqrt(rjk2)/para.r0ab[iz[kat]][iz[jat]]; + + geomean2 = rij2*rjk2*rik2; + r0av = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); + damp9 = 1.0/(1.0+6.0*pow(sr9*r0av, alp9)); + geomean = sqrt(geomean2); + geomean3 = geomean*geomean2; + ang = 0.375*(rij2+rjk2-rik2)*(rij2-rjk2+rik2)*(-rij2+rjk2+rik2)/(geomean3*geomean2)+1.0/geomean3; + dc6_rest = ang*damp9/6.0; + dfdmp = 2.0*alp9*pow(0.75*r0av, alp9)*damp9*damp9; + + r = sqrt(rij2); + dang = -0.375*(pow(rij2, 3)+pow(rij2, 2)*(rjk2+rik2)+rij2*(3.0*pow(rjk2, 2)+2.0*rjk2*rik2+3.0*pow(rik2, 2))-5.0*pow(rjk2-rik2, 2)*(rjk2+rik2))/(r*geomean3*geomean2); + tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; + drij[linij][jtaux+rep_vdw[0]][jtauy+rep_vdw[1]][jtauz+rep_vdw[2]] -= tmp1/6.0; + + r = sqrt(rik2); + dang = -0.375*(pow(rik2, 3)+pow(rik2, 2)*(rjk2+rij2)+rik2*(3.0*pow(rjk2, 2)+2.0*rjk2*rij2+3.0*pow(rij2, 2))-5.0*pow(rjk2-rij2, 2)*(rjk2+rij2))/(r*geomean3*geomean2); + tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; + drij[linik][ktaux+rep_vdw[0]][ktauy+rep_vdw[1]][ktauz+rep_vdw[2]] -= tmp1/6.0; + + r = sqrt(rjk2); + dang = -0.375*(pow(rjk2, 3)+pow(rjk2, 2)*(rik2+rij2)+rjk2*(3.0*pow(rik2, 2)+2.0*rik2*rij2+3.0*pow(rij2, 2))-5.0*pow(rik2-rij2, 2)*(rik2+rij2))/(r*geomean3*geomean2); + tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; + drij[linjk][ktaux-jtaux+rep_vdw[0]][ktauy-jtauy+rep_vdw[1]][ktauz-jtauz+rep_vdw[2]] -= tmp1/6.0; + + dc9 = (dc6ij[jat][iat]/c6ij+dc6ij[kat][iat]/c6ik)*c9*0.5; + dc6i[iat] += dc6_rest*dc9; + + dc9 = (dc6ij[iat][jat]/c6ij+dc6ij[kat][jat]/c6jk)*c9*0.5; + dc6i[jat] += dc6_rest*dc9; + + dc9 = (dc6ij[iat][kat]/c6ik+dc6ij[jat][kat]/c6jk)*c9*0.5; + dc6i[kat] += dc6_rest*dc9; + } // end ktau + } // end jtauz + } // end jtauy + } // jtaux + } // end iat + } + + // dE/dr_ij * dr_ij/dxyz_i + double expterm, dcnn, x1; + Vector3 rij, vec3; + for(int iat=1; iat!=ucell.nat; iat++) + for(int jat=0; jat!=iat; jat++) + { + linij = lin(iat, jat); + rcovij = para.rcov[iz[iat]]+para.rcov[iz[jat]]; + for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) + for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) + for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) + { + tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; + rij = xyz[jat]-xyz[iat]+tau; + r2 = rij.norm2(); + if(r2 > para.rthr2 || r2 < 0.5) continue; + r = sqrt(r2); + if(r2 < para.cn_thr2) + { + expterm = exp(-para.k1*(rcovij/r-1.0)); + dcnn = -para.k1*rcovij*expterm/(r2*(expterm+1.0)*(expterm+1.0)); + } + else + dcnn = 0.0; + x1 = drij[linij][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]]+dcnn*(dc6i[iat]+dc6i[jat]); + vec3 = x1*rij/r; + g[iat] += vec3; + g[jat] -= vec3; + + vector vec = {vec3.x, vec3.y, vec3.z}; + vector rij_vec = {rij.x, rij.y, rij.z}; + for(size_t i=0; i!=3; i++) + for(size_t j=0; j!=3; j++) + { + sigma(i, j) += vec[j]*rij_vec[i]; + } + } // end tau + } // end iat, jat + for(int iat=0; iat!=ucell.nat; iat++) + { + linii = lin(iat, iat); + rcovij = para.rcov[iz[iat]]+para.rcov[iz[iat]]; + for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) + for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) + for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) + { + if(taux == 0 && tauy == 0 && tauz == 0) continue; + tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; + r2 = tau.norm2(); + r = sqrt(r2); + if(r2 < para.cn_thr2) + { + expterm = exp(-para.k1*(rcovij/r-1.0)); + dcnn = -para.k1*rcovij*expterm/(r2*(expterm+1.0)*(expterm+1.0)); + } + else + dcnn = 0.0; + x1 = drij[linii][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]]+dcnn*dc6i[iat]; + + vec3 = x1*tau/r; + vector vec = {vec3.x, vec3.y, vec3.z}; + vector tau_vec = {tau.x, tau.y, tau.z}; + for(size_t i=0; i!=3; i++) + for(size_t j=0; j!=3; j++) + { + sigma(i, j) += vec[j]*tau_vec[i]; + } + } // end tau + } // end iat +} + +void Vdwd3::cal_force() +{ + TITLE("Vdwd3","cal_force"); + + force.clear(); + force.resize(ucell.nat); + + vector> g; + g.clear(); + g.resize(ucell.nat); + matrix sigma(3, 3); + + pbcgdisp(g, sigma); + + for(size_t iat=0; iat!=ucell.nat; iat++) + force[iat] = -2.0*g[iat]; + +} + +void Vdwd3::cal_stress() +{ + TITLE("Vdwd3","cal_stress"); + + vector> g; + g.clear(); + g.resize(ucell.nat); + matrix sigma(3, 3); + + pbcgdisp(g, sigma); + + stress = Matrix3( + 2.0*sigma(0, 0), 2.0*sigma(0, 1), 2.0*sigma(0, 2), + 2.0*sigma(1, 0), 2.0*sigma(1, 1), 2.0*sigma(1, 2), + 2.0*sigma(2, 0), 2.0*sigma(2, 1), 2.0*sigma(2, 2) + )/ucell.omega; + +} diff --git a/ABACUS.develop/source/src_pw/vdwd3.h b/ABACUS.develop/source/src_pw/vdwd3.h index 52586beb97..82e57b4657 100644 --- a/ABACUS.develop/source/src_pw/vdwd3.h +++ b/ABACUS.develop/source/src_pw/vdwd3.h @@ -1,137 +1,54 @@ //========================================================== -// AUTHOR : jiyy +// AUTHOR : Yuyang Ji // DATE : 2019-04-22 +// UPDATE : 2021-4-19 //========================================================== #ifndef VDWD3_H #define VDWD3_H - -#include"unitcell_pseudo.h" -#include -#include"../input_conv.h" - -#ifdef __cplusplus -extern "C"{ -#endif -void setr0ab_(const int *max_elem,const double *autoang, - double (*r0ab)[94]); -void set_criteria_(double *rthr2,double (*lat)[3],double *tau_max); -void pbcedisp_(const int *max_elem,const int *maxc,const int *n, - double (*xyz)[3],int *iz,double (*c6ab)[5][5][94][94], - int *mxc,double *r2r4,double (*r0ab)[94], - double *rcov,double *rs6,double *rs8, - double *rs10,double *alp6,double *alp8,double *alp10, - int *version,bool *noabc, double *e6,double *e8,double *e10, - double *e12,double *e63,double (*lat)[3],double *rthr2, - int *rep_vdw,double *cn_thr2,int *rep_cn); -void pbcgdisp_(const int *max_elem,const int *maxc,const int *n, - double (*xyz)[3],int *iz,double (*c6ab)[5][5][94][94], - int *mxc,double *r2r4,double (*r0ab)[94], - double *rcov,double *s6,double *s18,double *rs6, - double *rs8,double *rs10,double *alp6,double *alp8, - double *alp10,bool *noabc,int *version,double (*g)[3],double *disp, - double (*stress)[3],double (*sigma)[3],double (*lat)[3],int *rep_v, - int *rep_cn,double *crit_vdw,double *crit_cn); -#ifdef __cplusplus -} -#endif +#include "src_pw/vdwd3_parameters.h" +#include "src_pw/unitcell_pseudo.h" +#include "src_global/vector3.h" +#include +#include class Vdwd3 { - public: - Vdwd3( const UnitCell_pseudo &unitcell); - - bool vdwD3; - - double energy_result; - double energy(); - - vector< vector > force_result; - vector< vector > force( - const bool force_for_vdw, - const bool stress_for_vdw, - matrix &force_vdw, - matrix &stress_result - ); - - private: - //third-order term? - bool abc; - bool noabc; - //R^2 distance neglect threshold (important for speed in case of large systems) (a.u.) - double rthr2; - //R^2 distance to cutoff for CN_calculation (a.u.) - double cn_thr2; - - string model; - - double s6; - double rs6; - double s18; - double alp; - double rs18; - - //energies - double e6; - double e8; - double e10; - double e12; - //3_th energy - double e63; - - - const int max_elem; - //maximum coordination number references per element - const int maxc; - const int nline; - - const UnitCell_pseudo &ucell; - vector atom_kind; - void atomkind(const UnitCell_pseudo &unitcell); - - void XYZ(const UnitCell_pseudo &unitcell,double (*xyz)[3],int *iz); - - //C6 for all element pairs - vector C6_tmp; - void init_C6_tmp(); - double c6ab[3][5][5][94][94]; - //how many different C6 for one element - int mxc[94]; - void init_mxc(); - int limit(int &i); - void loadc6(); - - //lattice in au - double lat[3][3]; - void setlat( const UnitCell_pseudo &unitcell); - - int version; - //void setfuncpar(int &ver); - - //atomic / values - vector r2r4; - void init_r2r4(); - double* add_r2r4; - //covalent radii - vector rcov; - void init_rcov(); - double* add_rcov; - - //cut-off radii for all element pairs - double r0ab[94][94]; - double tau_max[3]; - //repetitions of the unitcell to match the rthr and c_thr - int rep_vdw[3]; - int rep_cn[3]; - - bool init_set; - void initset(); - - //force and stress - double stress[3][3]; - double sigma[3][3]; - double disp; - - friend void Input_Conv::Convert(); +public: + + Vdwd3(const UnitCell_pseudo &unit_in, Vdwd3_Parameters ¶_in); + + void cal_energy(); + void cal_force(); + void cal_stress(); + + const double &get_energy()const{ return energy; } + const vector> &get_force() const{ return force; } + const Matrix3 &get_stress()const{ return stress; } + +private: + + const UnitCell_pseudo &ucell; + Vdwd3_Parameters ¶ + + double energy = 0; + vector> force; + Matrix3 stress; + + vector> lat; + vector iz; + vector> xyz; + vector rep_vdw; + vector rep_cn; + + void init(const UnitCell_pseudo &ucell); + void set_criteria(double &rthr, vector> &lat, vector &tau_max); + vector atomkind(const UnitCell_pseudo &ucell); + void getc6(int &iat, int &jat, double &nci, double &ncj, double &c6); + void pbcncoord(vector &cn); + void pbcthreebody(vector &iz, vector> &lat, vector> &xyz, vector &rep_cn, vector &cc6ab, double &eabc); + void pbcgdisp(vector> &g, matrix &sigma); + void get_dc6_dcnij(int &mxci, int &mxcj, double &cni, double &cnj, int &izi, int &izj, int &iat, int &jat, double &c6check, double &dc6i, double &dc6j); + int lin(int &i1, int &i2) {int idum1 = max(i1+1, i2+1); int idum2 = min(i1+1, i2+1); int res = idum2+idum1*(idum1-1)/2-1; return res;} }; -#endif +#endif \ No newline at end of file diff --git a/ABACUS.develop/source/src_pw/vdwd3_parameters.cpp b/ABACUS.develop/source/src_pw/vdwd3_parameters.cpp index f5c2b486a4..90bad85fa9 100644 --- a/ABACUS.develop/source/src_pw/vdwd3_parameters.cpp +++ b/ABACUS.develop/source/src_pw/vdwd3_parameters.cpp @@ -1,32445 +1,33149 @@ -#include "../src_pw/vdwd3.h" - -void Vdwd3::init_C6_tmp() -{ - C6_tmp={ - 0.30267000E+1,0.100E+1,0.100E+1,0.91180000E+0,0.91180000E+0 - ,0.20835000E+1,0.200E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.15583000E+1,0.200E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.38944800E+2,0.300E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.22150800E+2,0.300E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.11634454E+4,0.300E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.24441500E+2,0.400E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.14824600E+2,0.400E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.49461900E+3,0.400E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.25748630E+3,0.400E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.17314300E+2,0.500E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.11097500E+2,0.500E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.28373080E+3,0.500E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.16159710E+3,0.500E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.10717770E+3,0.500E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.12140200E+2,0.600E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.81841000E+1,0.600E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.16990300E+3,0.600E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.10295600E+3,0.600E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.71279400E+2,0.600E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.49113000E+2,0.600E+1,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.87171000E+1,0.700E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.61380000E+1,0.700E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.10848540E+3,0.700E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.68645800E+2,0.700E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.49113200E+2,0.700E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.34814600E+2,0.700E+1,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.25268500E+2,0.700E+1,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.67180000E+1,0.800E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.48949000E+1,0.800E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.76961300E+2,0.800E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.50125200E+2,0.800E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.36724700E+2,0.800E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.26592900E+2,0.800E+1,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.19654600E+2,0.800E+1,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.15505900E+2,0.800E+1,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.51616000E+1,0.900E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.38825000E+1,0.900E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.55093300E+2,0.900E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.36745300E+2,0.900E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.27482100E+2,0.900E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.20282700E+2,0.900E+1,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.15241800E+2,0.900E+1,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.12183400E+2,0.900E+1,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.96916000E+1,0.900E+1,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.40112000E+1,0.100E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.31025000E+1,0.100E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.40473100E+2,0.100E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.27486700E+2,0.100E+2,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.20902200E+2,0.100E+2,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.15674000E+2,0.100E+2,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.11947900E+2,0.100E+2,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.96606000E+1,0.100E+2,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.77691000E+1,0.100E+2,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.62896000E+1,0.100E+2,0.100E+2,0.00000000E+0,0.00000000E+0 - ,0.46823200E+2,0.110E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.26862800E+2,0.110E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.13673272E+4,0.110E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.58745630E+3,0.110E+2,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.33872120E+3,0.110E+2,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.20376310E+3,0.110E+2,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.13065630E+3,0.110E+2,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.93026300E+2,0.110E+2,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.66842300E+2,0.110E+2,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.49279900E+2,0.110E+2,0.100E+2,0.00000000E+0,0.00000000E+0 - ,0.16080286E+4,0.110E+2,0.110E+2,0.00000000E+0,0.00000000E+0 - ,0.38353100E+2,0.120E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.23032000E+2,0.120E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.83081560E+3,0.120E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.41821640E+3,0.120E+2,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.25813030E+3,0.120E+2,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.16260820E+3,0.120E+2,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.10761500E+3,0.120E+2,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.78225000E+2,0.120E+2,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.57160500E+2,0.120E+2,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.42677100E+2,0.120E+2,0.100E+2,0.00000000E+0,0.00000000E+0 - 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,0.26405320E+3,0.482E+3,0.224E+3,0.39098000E+1,0.10619100E+2 - ,0.22711690E+3,0.482E+3,0.225E+3,0.39098000E+1,0.98849000E+1 - ,0.22282550E+3,0.482E+3,0.226E+3,0.39098000E+1,0.91376000E+1 - ,0.25908200E+3,0.482E+3,0.227E+3,0.39098000E+1,0.29263000E+1 - ,0.24194730E+3,0.482E+3,0.228E+3,0.39098000E+1,0.65458000E+1 - ,0.33891650E+3,0.482E+3,0.231E+3,0.39098000E+1,0.19315000E+1 - ,0.35857470E+3,0.482E+3,0.232E+3,0.39098000E+1,0.19447000E+1 - ,0.33082030E+3,0.482E+3,0.233E+3,0.39098000E+1,0.19793000E+1 - ,0.30911340E+3,0.482E+3,0.234E+3,0.39098000E+1,0.19812000E+1 - ,0.46550130E+3,0.482E+3,0.238E+3,0.39098000E+1,0.19143000E+1 - ,0.45081160E+3,0.482E+3,0.239E+3,0.39098000E+1,0.28903000E+1 - ,0.45551320E+3,0.482E+3,0.240E+3,0.39098000E+1,0.39106000E+1 - ,0.44042440E+3,0.482E+3,0.241E+3,0.39098000E+1,0.29225000E+1 - ,0.39158340E+3,0.482E+3,0.242E+3,0.39098000E+1,0.11055600E+2 - ,0.34719340E+3,0.482E+3,0.243E+3,0.39098000E+1,0.95402000E+1 - ,0.32867310E+3,0.482E+3,0.244E+3,0.39098000E+1,0.88895000E+1 - ,0.33331550E+3,0.482E+3,0.245E+3,0.39098000E+1,0.29696000E+1 - ,0.34765890E+3,0.482E+3,0.246E+3,0.39098000E+1,0.57095000E+1 - ,0.43817200E+3,0.482E+3,0.249E+3,0.39098000E+1,0.19378000E+1 - ,0.47608450E+3,0.482E+3,0.250E+3,0.39098000E+1,0.19505000E+1 - ,0.45091710E+3,0.482E+3,0.251E+3,0.39098000E+1,0.19523000E+1 - ,0.43638380E+3,0.482E+3,0.252E+3,0.39098000E+1,0.19639000E+1 - ,0.56401480E+3,0.482E+3,0.256E+3,0.39098000E+1,0.18467000E+1 - ,0.58633110E+3,0.482E+3,0.257E+3,0.39098000E+1,0.29175000E+1 - ,0.43725330E+3,0.482E+3,0.272E+3,0.39098000E+1,0.38840000E+1 - ,0.45578380E+3,0.482E+3,0.273E+3,0.39098000E+1,0.28988000E+1 - ,0.42555250E+3,0.482E+3,0.274E+3,0.39098000E+1,0.10915300E+2 - ,0.38809680E+3,0.482E+3,0.275E+3,0.39098000E+1,0.98054000E+1 - ,0.36629140E+3,0.482E+3,0.276E+3,0.39098000E+1,0.91527000E+1 - ,0.37206660E+3,0.482E+3,0.277E+3,0.39098000E+1,0.29424000E+1 - ,0.39108870E+3,0.482E+3,0.278E+3,0.39098000E+1,0.66669000E+1 - ,0.46992250E+3,0.482E+3,0.281E+3,0.39098000E+1,0.19302000E+1 - ,0.49666200E+3,0.482E+3,0.282E+3,0.39098000E+1,0.19356000E+1 - ,0.50715130E+3,0.482E+3,0.283E+3,0.39098000E+1,0.19655000E+1 - ,0.50436840E+3,0.482E+3,0.284E+3,0.39098000E+1,0.19639000E+1 - ,0.62120410E+3,0.482E+3,0.288E+3,0.39098000E+1,0.18075000E+1 - ,0.11907380E+3,0.482E+3,0.305E+3,0.39098000E+1,0.29128000E+1 - ,0.10755120E+3,0.482E+3,0.306E+3,0.39098000E+1,0.29987000E+1 - ,0.81781000E+2,0.482E+3,0.307E+3,0.39098000E+1,0.29903000E+1 - ,0.26273830E+3,0.482E+3,0.313E+3,0.39098000E+1,0.29146000E+1 - ,0.31386840E+3,0.482E+3,0.314E+3,0.39098000E+1,0.29407000E+1 - ,0.26230480E+3,0.482E+3,0.315E+3,0.39098000E+1,0.29859000E+1 - ,0.23191300E+3,0.482E+3,0.327E+3,0.39098000E+1,0.77785000E+1 - ,0.25285690E+3,0.482E+3,0.328E+3,0.39098000E+1,0.62918000E+1 - ,0.27961360E+3,0.482E+3,0.331E+3,0.39098000E+1,0.29233000E+1 - ,0.32256300E+3,0.482E+3,0.332E+3,0.39098000E+1,0.29186000E+1 - ,0.31909300E+3,0.482E+3,0.333E+3,0.39098000E+1,0.29709000E+1 - ,0.37612340E+3,0.482E+3,0.349E+3,0.39098000E+1,0.29353000E+1 - ,0.43071080E+3,0.482E+3,0.350E+3,0.39098000E+1,0.29259000E+1 - ,0.43559950E+3,0.482E+3,0.351E+3,0.39098000E+1,0.29315000E+1 - ,0.42108940E+3,0.482E+3,0.381E+3,0.39098000E+1,0.29420000E+1 - ,0.48797400E+3,0.482E+3,0.382E+3,0.39098000E+1,0.29081000E+1 - ,0.49291380E+3,0.482E+3,0.383E+3,0.39098000E+1,0.29500000E+1 - ,0.11222540E+3,0.482E+3,0.405E+3,0.39098000E+1,0.45856000E+1 - ,0.88703000E+2,0.482E+3,0.406E+3,0.39098000E+1,0.39844000E+1 - ,0.26034680E+3,0.482E+3,0.414E+3,0.39098000E+1,0.38677000E+1 - ,0.28611790E+3,0.482E+3,0.432E+3,0.39098000E+1,0.38972000E+1 - ,0.39112500E+3,0.482E+3,0.450E+3,0.39098000E+1,0.39123000E+1 - ,0.45528540E+3,0.482E+3,0.482E+3,0.39098000E+1,0.39098000E+1 - }; - return ; -} - -void Vdwd3::init_r2r4() -{ - r2r4={ - 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594, - 3.10492822, 2.71175247, 2.59361680, 2.38825250, 2.21522516, - 6.58585536, 5.46295967, 5.65216669, 4.88284902, 4.29727576, - 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947, - 6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167, - 5.58415602, 5.41374528, 5.28497229, 5.22592821, 5.09817141, - 6.12149689, 5.54083734, 5.06696878, 4.87005108, 4.59089647, - 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917, - 6.58711862, 6.19536215, 6.01517290, 5.81623410, 5.65710424, - 5.52640661, 5.44263305, 5.58285373, 7.02081898, 6.46815523, - 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549, - 10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807, - 8.85984840, 8.81736827, 8.79317710, 7.89969626, 8.80588454, - 8.42439218, 8.54289262, 8.47583370, 8.45090888, 8.47339339, - 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381, - 6.68978720, 6.05450052, 5.88752022, 5.70661499, 5.78450695, - 7.79780729, 7.26443867, 6.78151984, 6.67883169, 6.39024318, - 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068, - 8.77140725, 8.65402716, 8.53923501, 8.85024712 - }; - return ; -} - -void Vdwd3::init_rcov() -{ - rcov={ - 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865, - 1.88972601, 1.78894056, 1.58736983, 1.61256616, 1.68815527, - 3.52748848, 3.14954334, 2.84718717, 2.62041997, 2.77159820, - 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730, - 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923, - 2.62041997, 2.51963467, 2.49443835, 2.54483100, 2.74640188, - 2.82199085, 2.74640188, 2.89757982, 2.77159820, 2.87238349, - 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216, - 3.32591790, 3.12434702, 2.89757982, 2.84718717, 2.84718717, - 2.72120556, 2.89757982, 3.09915070, 3.22513231, 3.17473967, - 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625, - 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657, - 3.93062995, 3.90543362, 3.80464833, 3.82984466, 3.80464833, - 3.77945201, 3.75425569, 3.75425569, 3.72905937, 3.85504098, - 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878, - 2.92277614, 2.79679452, 2.82199085, 2.84718717, 3.32591790, - 3.27552496, 3.27552496, 3.42670319, 3.30072128, 3.47709584, - 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289, - 3.82984466, 3.85504098, 3.88023730, 3.90543362 - }; - return ; -} \ No newline at end of file +//========================================================== +// AUTHOR, Yuyang Ji +// DATE , 2021-04-19 +//========================================================== + +#include "vdwd3_parameters.h" +#include "src_global/constants.h" + +Vdwd3_Parameters::Vdwd3_Parameters(): + mxc(max_elem, 1), + r0ab(max_elem, vector(max_elem)), + c6ab(3, vector>>>(5, vector>>(5, vector>(max_elem, vector(max_elem))))) +{ + init_C6(); + init_r2r4(); + init_rcov(); + init_r0ab(); +} + +void Vdwd3_Parameters::init_C6() +{ + vector C6_tmp={ + 0.30267000E+1,0.100E+1,0.100E+1,0.91180000E+0,0.91180000E+0 + ,0.20835000E+1,0.200E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.15583000E+1,0.200E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.38944800E+2,0.300E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.22150800E+2,0.300E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.11634454E+4,0.300E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.24441500E+2,0.400E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.14824600E+2,0.400E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.49461900E+3,0.400E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.25748630E+3,0.400E+1,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.17314300E+2,0.500E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.11097500E+2,0.500E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.28373080E+3,0.500E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.16159710E+3,0.500E+1,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.10717770E+3,0.500E+1,0.500E+1,0.00000000E+0,0.00000000E+0 + ,0.12140200E+2,0.600E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.81841000E+1,0.600E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.16990300E+3,0.600E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.10295600E+3,0.600E+1,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.71279400E+2,0.600E+1,0.500E+1,0.00000000E+0,0.00000000E+0 + ,0.49113000E+2,0.600E+1,0.600E+1,0.00000000E+0,0.00000000E+0 + ,0.87171000E+1,0.700E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.61380000E+1,0.700E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.10848540E+3,0.700E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.68645800E+2,0.700E+1,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.49113200E+2,0.700E+1,0.500E+1,0.00000000E+0,0.00000000E+0 + ,0.34814600E+2,0.700E+1,0.600E+1,0.00000000E+0,0.00000000E+0 + ,0.25268500E+2,0.700E+1,0.700E+1,0.00000000E+0,0.00000000E+0 + ,0.67180000E+1,0.800E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.48949000E+1,0.800E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.76961300E+2,0.800E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + 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,0.26405320E+3,0.482E+3,0.224E+3,0.39098000E+1,0.10619100E+2 + ,0.22711690E+3,0.482E+3,0.225E+3,0.39098000E+1,0.98849000E+1 + ,0.22282550E+3,0.482E+3,0.226E+3,0.39098000E+1,0.91376000E+1 + ,0.25908200E+3,0.482E+3,0.227E+3,0.39098000E+1,0.29263000E+1 + ,0.24194730E+3,0.482E+3,0.228E+3,0.39098000E+1,0.65458000E+1 + ,0.33891650E+3,0.482E+3,0.231E+3,0.39098000E+1,0.19315000E+1 + ,0.35857470E+3,0.482E+3,0.232E+3,0.39098000E+1,0.19447000E+1 + ,0.33082030E+3,0.482E+3,0.233E+3,0.39098000E+1,0.19793000E+1 + ,0.30911340E+3,0.482E+3,0.234E+3,0.39098000E+1,0.19812000E+1 + ,0.46550130E+3,0.482E+3,0.238E+3,0.39098000E+1,0.19143000E+1 + ,0.45081160E+3,0.482E+3,0.239E+3,0.39098000E+1,0.28903000E+1 + ,0.45551320E+3,0.482E+3,0.240E+3,0.39098000E+1,0.39106000E+1 + ,0.44042440E+3,0.482E+3,0.241E+3,0.39098000E+1,0.29225000E+1 + ,0.39158340E+3,0.482E+3,0.242E+3,0.39098000E+1,0.11055600E+2 + ,0.34719340E+3,0.482E+3,0.243E+3,0.39098000E+1,0.95402000E+1 + ,0.32867310E+3,0.482E+3,0.244E+3,0.39098000E+1,0.88895000E+1 + ,0.33331550E+3,0.482E+3,0.245E+3,0.39098000E+1,0.29696000E+1 + ,0.34765890E+3,0.482E+3,0.246E+3,0.39098000E+1,0.57095000E+1 + ,0.43817200E+3,0.482E+3,0.249E+3,0.39098000E+1,0.19378000E+1 + ,0.47608450E+3,0.482E+3,0.250E+3,0.39098000E+1,0.19505000E+1 + ,0.45091710E+3,0.482E+3,0.251E+3,0.39098000E+1,0.19523000E+1 + ,0.43638380E+3,0.482E+3,0.252E+3,0.39098000E+1,0.19639000E+1 + ,0.56401480E+3,0.482E+3,0.256E+3,0.39098000E+1,0.18467000E+1 + ,0.58633110E+3,0.482E+3,0.257E+3,0.39098000E+1,0.29175000E+1 + ,0.43725330E+3,0.482E+3,0.272E+3,0.39098000E+1,0.38840000E+1 + ,0.45578380E+3,0.482E+3,0.273E+3,0.39098000E+1,0.28988000E+1 + ,0.42555250E+3,0.482E+3,0.274E+3,0.39098000E+1,0.10915300E+2 + ,0.38809680E+3,0.482E+3,0.275E+3,0.39098000E+1,0.98054000E+1 + ,0.36629140E+3,0.482E+3,0.276E+3,0.39098000E+1,0.91527000E+1 + ,0.37206660E+3,0.482E+3,0.277E+3,0.39098000E+1,0.29424000E+1 + ,0.39108870E+3,0.482E+3,0.278E+3,0.39098000E+1,0.66669000E+1 + ,0.46992250E+3,0.482E+3,0.281E+3,0.39098000E+1,0.19302000E+1 + ,0.49666200E+3,0.482E+3,0.282E+3,0.39098000E+1,0.19356000E+1 + ,0.50715130E+3,0.482E+3,0.283E+3,0.39098000E+1,0.19655000E+1 + ,0.50436840E+3,0.482E+3,0.284E+3,0.39098000E+1,0.19639000E+1 + ,0.62120410E+3,0.482E+3,0.288E+3,0.39098000E+1,0.18075000E+1 + ,0.11907380E+3,0.482E+3,0.305E+3,0.39098000E+1,0.29128000E+1 + ,0.10755120E+3,0.482E+3,0.306E+3,0.39098000E+1,0.29987000E+1 + ,0.81781000E+2,0.482E+3,0.307E+3,0.39098000E+1,0.29903000E+1 + ,0.26273830E+3,0.482E+3,0.313E+3,0.39098000E+1,0.29146000E+1 + ,0.31386840E+3,0.482E+3,0.314E+3,0.39098000E+1,0.29407000E+1 + ,0.26230480E+3,0.482E+3,0.315E+3,0.39098000E+1,0.29859000E+1 + ,0.23191300E+3,0.482E+3,0.327E+3,0.39098000E+1,0.77785000E+1 + ,0.25285690E+3,0.482E+3,0.328E+3,0.39098000E+1,0.62918000E+1 + ,0.27961360E+3,0.482E+3,0.331E+3,0.39098000E+1,0.29233000E+1 + ,0.32256300E+3,0.482E+3,0.332E+3,0.39098000E+1,0.29186000E+1 + ,0.31909300E+3,0.482E+3,0.333E+3,0.39098000E+1,0.29709000E+1 + ,0.37612340E+3,0.482E+3,0.349E+3,0.39098000E+1,0.29353000E+1 + ,0.43071080E+3,0.482E+3,0.350E+3,0.39098000E+1,0.29259000E+1 + ,0.43559950E+3,0.482E+3,0.351E+3,0.39098000E+1,0.29315000E+1 + ,0.42108940E+3,0.482E+3,0.381E+3,0.39098000E+1,0.29420000E+1 + ,0.48797400E+3,0.482E+3,0.382E+3,0.39098000E+1,0.29081000E+1 + ,0.49291380E+3,0.482E+3,0.383E+3,0.39098000E+1,0.29500000E+1 + ,0.11222540E+3,0.482E+3,0.405E+3,0.39098000E+1,0.45856000E+1 + ,0.88703000E+2,0.482E+3,0.406E+3,0.39098000E+1,0.39844000E+1 + ,0.26034680E+3,0.482E+3,0.414E+3,0.39098000E+1,0.38677000E+1 + ,0.28611790E+3,0.482E+3,0.432E+3,0.39098000E+1,0.38972000E+1 + ,0.39112500E+3,0.482E+3,0.450E+3,0.39098000E+1,0.39123000E+1 + ,0.45528540E+3,0.482E+3,0.482E+3,0.39098000E+1,0.39098000E+1 + }; + + int k = 0, nline = 32385; + int iat, jat, iatcn, jatcn; + for(size_t n=0; n!=nline; n++) + { + k = n*5; + + iat = static_cast(C6_tmp[k+1])-1; + jat = static_cast(C6_tmp[k+2])-1; + iatcn = limit(iat); + jatcn = limit(jat); + + mxc[iat] = max(mxc[iat], iatcn); + mxc[jat] = max(mxc[jat], jatcn); + + c6ab[0][jatcn-1][iatcn-1][jat][iat] = C6_tmp[k]; + c6ab[1][jatcn-1][iatcn-1][jat][iat] = C6_tmp[k+3]; + c6ab[2][jatcn-1][iatcn-1][jat][iat] = C6_tmp[k+4]; + + c6ab[0][iatcn-1][jatcn-1][iat][jat] = C6_tmp[k]; + c6ab[1][iatcn-1][jatcn-1][iat][jat] = C6_tmp[k+4]; + c6ab[2][iatcn-1][jatcn-1][iat][jat] = C6_tmp[k+3]; + + } + + return ; +} + +int Vdwd3_Parameters::limit(int &i) +{ + int icn = 1; + while(i>=100) + { + i-=100; + icn+=1; + } + return icn; +} + +void Vdwd3_Parameters::init_r2r4() +{ + r2r4={ + 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594, + 3.10492822, 2.71175247, 2.59361680, 2.38825250, 2.21522516, + 6.58585536, 5.46295967, 5.65216669, 4.88284902, 4.29727576, + 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947, + 6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167, + 5.58415602, 5.41374528, 5.28497229, 5.22592821, 5.09817141, + 6.12149689, 5.54083734, 5.06696878, 4.87005108, 4.59089647, + 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917, + 6.58711862, 6.19536215, 6.01517290, 5.81623410, 5.65710424, + 5.52640661, 5.44263305, 5.58285373, 7.02081898, 6.46815523, + 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549, + 10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807, + 8.85984840, 8.81736827, 8.79317710, 7.89969626, 8.80588454, + 8.42439218, 8.54289262, 8.47583370, 8.45090888, 8.47339339, + 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381, + 6.68978720, 6.05450052, 5.88752022, 5.70661499, 5.78450695, + 7.79780729, 7.26443867, 6.78151984, 6.67883169, 6.39024318, + 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068, + 8.77140725, 8.65402716, 8.53923501, 8.85024712 + }; +} + +void Vdwd3_Parameters::init_rcov() +{ + rcov={ + 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865, + 1.88972601, 1.78894056, 1.58736983, 1.61256616, 1.68815527, + 3.52748848, 3.14954334, 2.84718717, 2.62041997, 2.77159820, + 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730, + 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923, + 2.62041997, 2.51963467, 2.49443835, 2.54483100, 2.74640188, + 2.82199085, 2.74640188, 2.89757982, 2.77159820, 2.87238349, + 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216, + 3.32591790, 3.12434702, 2.89757982, 2.84718717, 2.84718717, + 2.72120556, 2.89757982, 3.09915070, 3.22513231, 3.17473967, + 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625, + 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657, + 3.93062995, 3.90543362, 3.80464833, 3.82984466, 3.80464833, + 3.77945201, 3.75425569, 3.75425569, 3.72905937, 3.85504098, + 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878, + 2.92277614, 2.79679452, 2.82199085, 2.84718717, 3.32591790, + 3.27552496, 3.27552496, 3.42670319, 3.30072128, 3.47709584, + 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289, + 3.82984466, 3.85504098, 3.88023730, 3.90543362 + }; +} + +void Vdwd3_Parameters::init_r0ab() +{ + vector r={ + 2.1823, 1.8547, 1.7347, 2.9086, 2.5732, 3.4956, 2.3550, + 2.5095, 2.9802, 3.0982, 2.5141, 2.3917, 2.9977, 2.9484, + 3.2160, 2.4492, 2.2527, 3.1933, 3.0214, 2.9531, 2.9103, + 2.3667, 2.1328, 2.8784, 2.7660, 2.7776, 2.7063, 2.6225, + 2.1768, 2.0625, 2.6395, 2.6648, 2.6482, 2.5697, 2.4846, + 2.4817, 2.0646, 1.9891, 2.5086, 2.6908, 2.6233, 2.4770, + 2.3885, 2.3511, 2.2996, 1.9892, 1.9251, 2.4190, 2.5473, + 2.4994, 2.4091, 2.3176, 2.2571, 2.1946, 2.1374, 2.9898, + 2.6397, 3.6031, 3.1219, 3.7620, 3.2485, 2.9357, 2.7093, + 2.5781, 2.4839, 3.7082, 2.5129, 2.7321, 3.1052, 3.2962, + 3.1331, 3.2000, 2.9586, 3.0822, 2.8582, 2.7120, 3.2570, + 3.4839, 2.8766, 2.7427, 3.2776, 3.2363, 3.5929, 3.2826, + 3.0911, 2.9369, 2.9030, 2.7789, 3.3921, 3.3970, 4.0106, + 2.8884, 2.6605, 3.7513, 3.1613, 3.3605, 3.3325, 3.0991, + 2.9297, 2.8674, 2.7571, 3.8129, 3.3266, 3.7105, 3.7917, + 2.8304, 2.5538, 3.3932, 3.1193, 3.1866, 3.1245, 3.0465, + 2.8727, 2.7664, 2.6926, 3.4608, 3.2984, 3.5142, 3.5418, + 3.5017, 2.6190, 2.4797, 3.1331, 3.0540, 3.0651, 2.9879, + 2.9054, 2.8805, 2.7330, 2.6331, 3.2096, 3.5668, 3.3684, + 3.3686, 3.3180, 3.3107, 2.4757, 2.4019, 2.9789, 3.1468, + 2.9768, 2.8848, 2.7952, 2.7457, 2.6881, 2.5728, 3.0574, + 3.3264, 3.3562, 3.2529, 3.1916, 3.1523, 3.1046, 2.3725, + 2.3289, 2.8760, 2.9804, 2.9093, 2.8040, 2.7071, 2.6386, + 2.5720, 2.5139, 2.9517, 3.1606, 3.2085, 3.1692, 3.0982, + 3.0352, 2.9730, 2.9148, 3.2147, 2.8315, 3.8724, 3.4621, + 3.8823, 3.3760, 3.0746, 2.8817, 2.7552, 2.6605, 3.9740, + 3.6192, 3.6569, 3.9586, 3.6188, 3.3917, 3.2479, 3.1434, + 4.2411, 2.7597, 3.0588, 3.3474, 3.6214, 3.4353, 3.4729, + 3.2487, 3.3200, 3.0914, 2.9403, 3.4972, 3.7993, 3.6773, + 3.8678, 3.5808, 3.8243, 3.5826, 3.4156, 3.8765, 4.1035, + 2.7361, 2.9765, 3.2475, 3.5004, 3.4185, 3.4378, 3.2084, + 3.2787, 3.0604, 2.9187, 3.4037, 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3.9604, 4.2718, 4.0689, + 3.9253, 4.4869, 4.7792, 4.4918, 4.5342, 4.5090, 4.4868, + 4.4680, 4.4486, 4.4341, 4.2023, 4.3122, 4.2710, 4.3587, + 4.3407, 4.3281, 4.3174, 4.1499, 4.3940, 4.3895, 4.3260, + 4.2725, 4.1961, 3.7361, 3.6193, 3.4916, 3.9115, 3.9914, + 3.9809, 3.9866, 4.3329, 4.1276, 3.9782, 4.5097, 4.6769, + 4.5158, 4.3291, 4.3609, 4.3462, 4.3265, 4.4341 + }; + + int k = 0; + for (size_t i=0; i!=max_elem; i++) + for (size_t j=0; j<=i; j++) + { + r0ab[j][i] = r[k]/BOHR_TO_A; + r0ab[i][j] = r[k]/BOHR_TO_A; + k += 1; + } +} \ No newline at end of file diff --git a/ABACUS.develop/source/src_pw/vdwd3_parameters.h b/ABACUS.develop/source/src_pw/vdwd3_parameters.h new file mode 100644 index 0000000000..32ce01b630 --- /dev/null +++ b/ABACUS.develop/source/src_pw/vdwd3_parameters.h @@ -0,0 +1,51 @@ +//========================================================== +// AUTHOR: Yuyang Ji +// DATE: 2021-04-19 +//========================================================== + +#ifndef VDWD3_PARAMETERS_H +#define VDWD3_PARAMETERS_H + +#include +#include +#include "src_global/vector3.h" +#include "src_global/matrix3.h" +#include "src_pw/unitcell_pseudo.h" + +class Vdwd3_Parameters +{ +public: + Vdwd3_Parameters(); + + void init_C6(); + void init_r2r4(); + void init_rcov(); + void init_r0ab(); + + bool flag_vdwd3; + bool abc; //third-order term? + double rthr2; //R^2 distance neglect threshold (important for speed in case of large systems) (a.u.) + double cn_thr2; //R^2 distance to cutoff for CN_calculation (a.u.) + double s6; + double rs6; + double s18; + double rs18; + string version; + string model; + Vector3 period; + + // internal used + int max_elem = 94; + vector mxc; + vector>>>> c6ab; + vector r2r4; + vector rcov; + vector> r0ab; + double k1 = 16.0, k2 = 4.0/3.0, k3 = -4.0; + double alp6 = 14.0, alp8 = alp6+2, alp10 = alp8+2; + +private: + int limit(int &i); +}; + +#endif // define VDWD3_PARAMETERS_H \ No newline at end of file diff --git a/ABACUS.develop/source/src_pw/wavefunc_in_pw.cpp b/ABACUS.develop/source/src_pw/wavefunc_in_pw.cpp index eda6a710f7..5d9c872561 100644 --- a/ABACUS.develop/source/src_pw/wavefunc_in_pw.cpp +++ b/ABACUS.develop/source/src_pw/wavefunc_in_pw.cpp @@ -1,5 +1,6 @@ #include "wavefunc_in_pw.h" #include // Peize Lin fix bug about strcmp 2016-08-02 +#include "../src_global/math_integral.h" void Wavefunc_in_pw::make_table_q(std::vector &fn, realArray &table_local) { @@ -212,7 +213,7 @@ const double *rab, const int &l, double* table) } double unit = 0.0; - Mathzone::Simpson_Integral(meshr, inner_part, rab, unit); + Integral::Simpson_Integral(meshr, inner_part, rab, unit); delete[] inner_part; OUT(ofs_running,"normalize unit",unit); @@ -228,7 +229,7 @@ const double *rab, const int &l, double* table) } double vqint = 0.0; - Mathzone::Simpson_Integral(meshr, vchi, rab, vqint); + Integral::Simpson_Integral(meshr, vchi, rab, vqint); table[iq] = vqint * pref; } diff --git a/ABACUS.develop/source/src_pw/wf_atomic.cpp b/ABACUS.develop/source/src_pw/wf_atomic.cpp index d2a64b57bd..c7320262d5 100644 --- a/ABACUS.develop/source/src_pw/wf_atomic.cpp +++ b/ABACUS.develop/source/src_pw/wf_atomic.cpp @@ -1,5 +1,6 @@ #include "wf_atomic.h" #include "global.h" +#include "../src_global/math_integral.h" WF_atomic::WF_atomic() { @@ -79,7 +80,7 @@ void WF_atomic::init_at_1(void) inner_part[ir] = atom->chi(ic,ir) * atom->chi(ic,ir); } double unit = 0.0; - Mathzone::Simpson_Integral(atom->msh, inner_part, atom->rab, unit); + Integral::Simpson_Integral(atom->msh, inner_part, atom->rab, unit); delete[] inner_part; ofs_running << " the unit of pseudo atomic orbital is " << unit; @@ -101,7 +102,7 @@ void WF_atomic::init_at_1(void) inner_part[ir] = atom->chi(ic,ir) * atom->chi(ic,ir); } unit = 0.0; - Mathzone::Simpson_Integral(atom->msh, inner_part, atom->rab, unit); + Integral::Simpson_Integral(atom->msh, inner_part, atom->rab, unit); delete[] inner_part; ofs_running << ", renormalize to " << unit << endl; @@ -119,7 +120,7 @@ void WF_atomic::init_at_1(void) } double vqint = 0.0; - Mathzone::Simpson_Integral(atom->msh, vchi, atom->rab, vqint); + Integral::Simpson_Integral(atom->msh, vchi, atom->rab, vqint); ppcell.tab_at(it, ic, iq) = vqint * pref; // if( it == 0 && ic == 0 ) diff --git a/ABACUS.develop/source/src_pw/xc_gga_pw.h b/ABACUS.develop/source/src_pw/xc_gga_pw.h index 74044ed0d4..17803558d6 100644 --- a/ABACUS.develop/source/src_pw/xc_gga_pw.h +++ b/ABACUS.develop/source/src_pw/xc_gga_pw.h @@ -1,8 +1,3 @@ -//========================================================== -// AUTHOR : mohan, Lixin He -// DATE : 2009-12-16 -// UPDATE : Peize Lin change all double** to Vector3* 2017-12-20 -//========================================================== #ifndef GGA_PW_H #define GGA_PW_H @@ -12,6 +7,7 @@ //========================================================== // Calculate the charge gradient using plane wave basis. +// UPDATE : Peize Lin change all double** to Vector3* 2017-12-20 //========================================================== namespace GGA_PW diff --git a/ABACUS.develop/source/src_pw/xc_type.cpp b/ABACUS.develop/source/src_pw/xc_type.cpp index 0299cc1877..46d2463162 100644 --- a/ABACUS.develop/source/src_pw/xc_type.cpp +++ b/ABACUS.develop/source/src_pw/xc_type.cpp @@ -1,7 +1,3 @@ -//========================================================== -// AUTHOR : Lixin He ,mohan -// DATE : 2008-11-08 -//========================================================== #include "xc_type.h" #include "src_global/global_function.h" #include "src_pw/global.h" diff --git a/ABACUS.develop/source/src_pw/xc_type.h b/ABACUS.develop/source/src_pw/xc_type.h index 8299aa1dcc..6dd55c5ea1 100644 --- a/ABACUS.develop/source/src_pw/xc_type.h +++ b/ABACUS.develop/source/src_pw/xc_type.h @@ -1,7 +1,3 @@ -//========================================================== -// AUTHOR : Lixin He, mohan -// DATE : 2008-11-08 -//========================================================== #ifndef FUNCTIONAL_H #define FUNCTIONAL_H @@ -11,8 +7,6 @@ class xcfunc public: - //module funct - // char dft[20]; // dft is the exchange-correlation functional, described by // any nonconflicting combination of the following keywords // (case-insensitive): diff --git a/ABACUS.develop/source/src_ri/conv_coulomb_pot.cpp b/ABACUS.develop/source/src_ri/conv_coulomb_pot.cpp index ef87663767..54bc284341 100644 --- a/ABACUS.develop/source/src_ri/conv_coulomb_pot.cpp +++ b/ABACUS.develop/source/src_ri/conv_coulomb_pot.cpp @@ -5,6 +5,7 @@ #include "src_global/global_function.h" #include "src_external/src_test/test_function.h" +#include "src_global/math_integral.h" // mohan add 2021-04-03 Conv_Coulomb_Pot::Conv_Coulomb_Pot(const Numerical_Orbital_Lm &orb_in) :orb(orb_in) @@ -37,7 +38,7 @@ void Conv_Coulomb_Pot::cal_conv_coulomb_pot() { tmp_func[ir] = orb.getPsi(ir) * pow( orb.getRadial(ir), orb.getL()+2 ); } - Mathzone::Simpson_Integral_0toall( orb.getNr(), VECTOR_TO_PTR(tmp_func), orb.getRab(), VECTOR_TO_PTR(tmp_integral) ); + Integral::Simpson_Integral_0toall( orb.getNr(), VECTOR_TO_PTR(tmp_func), orb.getRab(), VECTOR_TO_PTR(tmp_integral) ); conv_coulomb_pot[0]=0; for( size_t ir=1; ir!=orb.getNr(); ++ir ) { @@ -53,7 +54,7 @@ void Conv_Coulomb_Pot::cal_conv_coulomb_pot() { tmp_func[ir] = orb.getPsi(ir) / pow( orb.getRadial(ir), orb.getL()-1 ); } - Mathzone::Simpson_Integral_alltoinf( orb.getNr(), VECTOR_TO_PTR(tmp_func), orb.getRab(), VECTOR_TO_PTR(tmp_integral) ); + Integral::Simpson_Integral_alltoinf( orb.getNr(), VECTOR_TO_PTR(tmp_func), orb.getRab(), VECTOR_TO_PTR(tmp_integral) ); for( size_t ir=0; ir!=orb.getNr(); ++ir ) { conv_coulomb_pot[ir] += tmp_integral[ir] * pow( orb.getRadial(ir), orb.getL() ); diff --git a/ABACUS.develop/source/src_ri/exx_abfs-io.cpp b/ABACUS.develop/source/src_ri/exx_abfs-io.cpp index d390bcb293..5c2f5b1803 100644 --- a/ABACUS.develop/source/src_ri/exx_abfs-io.cpp +++ b/ABACUS.develop/source/src_ri/exx_abfs-io.cpp @@ -7,6 +7,7 @@ #include "src_pw/global.h" #include "src_lcao/ORB_read.h" #include "src_global/global_function.h" +#include "src_global/math_integral.h" // mohan add 2021-04-03 vector>> Exx_Abfs::IO::construct_abfs( @@ -212,7 +213,7 @@ vector> Exx_Abfs::IO::construct_abfs_T( inner[ir] = psir[ir] * psir[ir]; } double unit = 0.0; - Mathzone::Simpson_Integral(meshr, VECTOR_TO_PTR(inner), VECTOR_TO_PTR(rab), unit); + Integral::Simpson_Integral(meshr, VECTOR_TO_PTR(inner), VECTOR_TO_PTR(rab), unit); for( int ir=0; ir!=meshr; ++ir ) { psis[L][N][ir] /= sqrt(unit); @@ -510,4 +511,4 @@ void Exx_Abfs::IO::print_matrix( } } } -} \ No newline at end of file +} diff --git a/ABACUS.develop/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp b/ABACUS.develop/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp index 763692cab3..7f1626c038 100644 --- a/ABACUS.develop/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp +++ b/ABACUS.develop/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp @@ -21,7 +21,7 @@ void Exx_Abfs::Matrix_Lcaoslcaos_Lcaoslcaos::init( // ORB.get_dk() / kmesh_times); // delta k, for integration in k space ORB.get_dk()); // Peize Lin change 2017-04-16 int Lmax_used, Lmax; - MOT.init_Table_Spherical_Bessel (4,mode, Lmax_used, Lmax); + MOT.init_Table_Spherical_Bessel (4,mode, Lmax_used, Lmax, Exx_Abfs::Lmax); // MOT.init_OV_Tpair(); // for MOT.OV_L2plus1 // MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? diff --git a/ABACUS.develop/source/src_ri/exx_abfs-matrix_orbs11.cpp b/ABACUS.develop/source/src_ri/exx_abfs-matrix_orbs11.cpp index b4b11c5e0c..dbb966a44d 100644 --- a/ABACUS.develop/source/src_ri/exx_abfs-matrix_orbs11.cpp +++ b/ABACUS.develop/source/src_ri/exx_abfs-matrix_orbs11.cpp @@ -36,7 +36,7 @@ void Exx_Abfs::Matrix_Orbs11::init( //ofs<<"TIME@Exx_Abfs::Matrix_Orbs11::init::MOT.allocate\t"< Date: Wed, 5 May 2021 20:45:33 +0800 Subject: [PATCH 2/3] Revert "update (#2)" (#4) This reverts commit 14b481f9fe9e4dfa0cde5faf95131418537da1ce. --- ABACUS.develop/examples/H2O-deepks-lcao/INPUT | 1 - ABACUS.develop/examples/H2O-deepks-lcao/STRU | 4 - .../examples/H2O-deepks-lcao/jle.orb | 338 +- ABACUS.develop/source/Makefile | 4 +- ABACUS.develop/source/Makefile.Objects | 19 +- ABACUS.develop/source/README | 28 +- ABACUS.develop/source/input.cpp | 34 +- ABACUS.develop/source/input.h | 5 +- ABACUS.develop/source/input_conv.cpp | 58 +- ABACUS.develop/source/run_lcao.cpp | 16 +- .../source/src_external/GRID_api/Makefile | 63 - .../src_external/GRID_api/Makefile.Objects | 26 - .../src_external/GRID_api/Makefile.system | 14 - .../src_external/GRID_api/Makefile.vars | 29 - .../source/src_external/GRID_api/main.cpp | 45 - .../source/src_external/ORB_api/Makefile | 63 - .../src_external/ORB_api/Makefile.Objects | 35 - .../src_external/ORB_api/Makefile.system | 14 - .../source/src_external/ORB_api/Makefile.vars | 29 - .../source/src_external/ORB_api/main.cpp | 45 - .../source/src_global/complexarray.cpp | 8 + .../source/src_global/complexarray.h | 7 + .../source/src_global/complexmatrix.cpp | 44 +- .../source/src_global/complexmatrix.h | 7 +- ABACUS.develop/source/src_global/constants.h | 4 + .../src_global/global_function-func_each_2.h | 19 +- .../source/src_global/global_function.cpp | 8 +- .../source/src_global/global_function.h | 5 + .../source/src_global/global_variable.cpp | 3 +- .../source/src_global/global_variable.h | 2 +- .../source/src_global/gram_schmidt_orth-inl.h | 7 +- ABACUS.develop/source/src_global/integral.cpp | 14 +- ABACUS.develop/source/src_global/integral.h | 11 +- .../source/src_global/lapack_connector.h | 17 +- .../source/src_global/math_integral.cpp | 220 - .../source/src_global/math_integral.h | 51 - ABACUS.develop/source/src_global/mathzone.cpp | 202 + ABACUS.develop/source/src_global/mathzone.h | 38 +- ABACUS.develop/source/src_global/matrix.cpp | 47 +- ABACUS.develop/source/src_global/matrix.h | 1 - ABACUS.develop/source/src_global/matrix3.cpp | 10 +- ABACUS.develop/source/src_global/matrix3.h | 19 +- ABACUS.develop/source/src_global/poission.cpp | 8 +- ABACUS.develop/source/src_global/sph_bessel.h | 1 + .../src_global/sph_bessel_recursive-d1.cpp | 11 +- .../src_global/sph_bessel_recursive-d2.cpp | 16 +- .../source/src_global/sph_bessel_recursive.h | 18 +- ABACUS.develop/source/src_global/vector3.h | 25 +- ABACUS.develop/source/src_global/ylm.cpp | 12 +- ABACUS.develop/source/src_io/bessel_basis.cpp | 7 +- .../source/src_io/cal_r_overlap_R.cpp | 2 +- ABACUS.develop/source/src_io/energy_dos.cpp | 20 +- .../source/src_io/mulliken_charge.cpp | 22 +- ABACUS.develop/source/src_io/read_atoms.cpp | 256 +- ABACUS.develop/source/src_io/read_pp.cpp | 308 - .../source/src_io/read_pp_upf100.cpp | 482 - .../source/src_io/read_pp_upf201.cpp | 791 - ABACUS.develop/source/src_io/read_pp_vwr.cpp | 407 - ...cell_pseudopots.cpp => read_pseudopot.cpp} | 49 +- ABACUS.develop/source/src_io/to_wannier90.cpp | 6 +- .../source/src_io/unk_overlap_lcao.cpp | 2 +- ABACUS.develop/source/src_io/write_input.cpp | 5 +- .../source/src_ions/ions_move_basic.cpp | 100 +- ABACUS.develop/source/src_lcao/DM_gamma.cpp | 10 +- .../source/src_lcao/FORCE_STRESS.cpp | 48 +- .../source/src_lcao/FORCE_gamma.cpp | 33 +- ABACUS.develop/source/src_lcao/FORCE_gamma.h | 2 + .../source/src_lcao/FORCE_gamma_edm.cpp | 2 +- .../source/src_lcao/FORCE_gamma_tvnl.cpp | 8 +- ABACUS.develop/source/src_lcao/FORCE_k.cpp | 10 +- .../source/src_lcao/LCAO_descriptor.cpp | 412 - .../source/src_lcao/LCAO_descriptor.h | 59 - .../source/src_lcao/LCAO_gen_fixedH.cpp | 81 +- ABACUS.develop/source/src_lcao/LOOP_elec.cpp | 10 +- ABACUS.develop/source/src_lcao/LOOP_ions.cpp | 63 +- ABACUS.develop/source/src_lcao/ORB_atomic.cpp | 4 + ABACUS.develop/source/src_lcao/ORB_atomic.h | 11 +- .../source/src_lcao/ORB_atomic_lm.cpp | 66 +- .../source/src_lcao/ORB_control.cpp | 77 +- ABACUS.develop/source/src_lcao/ORB_control.h | 29 +- .../source/src_lcao/ORB_gaunt_table.cpp | 132 +- .../source/src_lcao/ORB_gaunt_table.h | 57 +- .../source/src_lcao/ORB_gen_tables.cpp | 2048 +- .../source/src_lcao/ORB_gen_tables.h | 25 +- .../source/src_lcao/ORB_nonlocal.cpp | 50 +- ABACUS.develop/source/src_lcao/ORB_nonlocal.h | 57 +- .../source/src_lcao/ORB_nonlocal_lm.cpp | 28 +- .../source/src_lcao/ORB_nonlocal_lm.h | 8 +- ABACUS.develop/source/src_lcao/ORB_read.cpp | 650 +- ABACUS.develop/source/src_lcao/ORB_read.h | 31 +- .../source/src_lcao/ORB_table_alpha.cpp | 933 +- .../source/src_lcao/ORB_table_alpha.h | 141 +- .../source/src_lcao/ORB_table_beta.cpp | 51 +- .../source/src_lcao/ORB_table_beta.h | 18 +- .../source/src_lcao/ORB_table_phi.cpp | 136 +- .../source/src_lcao/ORB_table_phi.h | 55 +- ABACUS.develop/source/src_lcao/dftu_relax.cpp | 387 +- ABACUS.develop/source/src_lcao/dftu_relax.h | 8 +- .../source/src_lcao/dftu_yukawa.cpp | 80 +- ABACUS.develop/source/src_lcao/dftu_yukawa.h | 3 - .../source/src_lcao/gint_gamma_env.cpp | 1 - .../source/src_lcao/gint_gamma_fvl.cpp | 1 - .../source/src_lcao/gint_gamma_mull.cpp | 1 - .../source/src_lcao/gint_gamma_rho.cpp | 5 - .../source/src_lcao/gint_gamma_vl.cpp | 7 - ABACUS.develop/source/src_lcao/gint_k_fvl.cpp | 2 - ABACUS.develop/source/src_lcao/grid_base.cpp | 8 +- ABACUS.develop/source/src_lcao/grid_base.h | 62 +- .../source/src_lcao/grid_base_beta.h | 9 +- ABACUS.develop/source/src_lcao/grid_bigcell.h | 1 - .../source/src_lcao/grid_meshball.h | 1 - .../source/src_lcao/grid_technique.cpp | 20 +- .../source/src_lcao/grid_technique.h | 4 +- .../source/src_lcao/local_orbital_charge.cpp | 2 +- ABACUS.develop/source/src_lcao/lscc.f | 87 + ABACUS.develop/source/src_lcao/run_md.cpp | 53 +- .../source/src_pdiag/pdiag_double.cpp | 188 +- ABACUS.develop/source/src_pw/atom_pseudo.cpp | 56 +- ABACUS.develop/source/src_pw/atom_pseudo.h | 19 +- ABACUS.develop/source/src_pw/atom_spec.cpp | 1 - ABACUS.develop/source/src_pw/charge.cpp | 436 +- ABACUS.develop/source/src_pw/charge_extra.cpp | 30 - ABACUS.develop/source/src_pw/charge_extra.h | 6 - .../source/src_pw/dftd3_subroutine.f | 2719 + ABACUS.develop/source/src_pw/diago_cg.cpp | 40 +- ABACUS.develop/source/src_pw/diago_cg.h | 4 +- ABACUS.develop/source/src_pw/energy.cpp | 8 +- ABACUS.develop/source/src_pw/energy.h | 4 + ABACUS.develop/source/src_pw/forces.cpp | 16 +- ABACUS.develop/source/src_pw/global.cpp | 8 +- ABACUS.develop/source/src_pw/global.h | 16 +- ABACUS.develop/source/src_pw/hamilt_pw.cpp | 295 +- ABACUS.develop/source/src_pw/hamilt_pw.h | 6 +- ABACUS.develop/source/src_pw/ions.cpp | 51 +- ABACUS.develop/source/src_pw/param | 15 + ABACUS.develop/source/src_pw/potential.cpp | 2 +- ABACUS.develop/source/src_pw/pseudo_atom.cpp | 140 + ABACUS.develop/source/src_pw/pseudo_atom.h | 37 + ABACUS.develop/source/src_pw/pseudo_h.cpp | 164 + ABACUS.develop/source/src_pw/pseudo_h.h | 48 + ABACUS.develop/source/src_pw/pseudo_nc.cpp | 338 +- ABACUS.develop/source/src_pw/pseudo_nc.h | 63 +- ABACUS.develop/source/src_pw/pseudo_us.cpp | 73 + ABACUS.develop/source/src_pw/pseudo_us.h | 35 + ABACUS.develop/source/src_pw/pseudo_vl.cpp | 39 + ABACUS.develop/source/src_pw/pseudo_vl.h | 20 + .../{VL_in_pw.cpp => pseudopot_cell_vl.cpp} | 9 +- .../{VL_in_pw.h => pseudopot_cell_vl.h} | 6 +- .../{VNL_in_pw.cpp => pseudopot_cell_vnl.cpp} | 55 +- .../{VNL_in_pw.h => pseudopot_cell_vnl.h} | 24 +- .../source/src_pw/pseudopot_upf.cpp | 2298 + .../read_pp.h => src_pw/pseudopot_upf.h} | 30 +- ABACUS.develop/source/src_pw/pw_basis.cpp | 55 +- ABACUS.develop/source/src_pw/pw_basis.h | 4 + ABACUS.develop/source/src_pw/soc.cpp | 77 +- ABACUS.develop/source/src_pw/soc.h | 26 +- ABACUS.develop/source/src_pw/stress.cpp | 49 +- .../source/src_pw/stress_func_cc.cpp | 3 +- .../source/src_pw/stress_func_loc.cpp | 5 +- ABACUS.develop/source/src_pw/stress_pw.cpp | 13 +- ABACUS.develop/source/src_pw/stress_pw.h | 2 +- ABACUS.develop/source/src_pw/unitcell.cpp | 102 +- ABACUS.develop/source/src_pw/unitcell.h | 9 +- .../source/src_pw/unitcell_pseudo.cpp | 4 +- .../source/src_pw/unitcell_pseudo.h | 10 +- ABACUS.develop/source/src_pw/vdwd2.cpp | 2 +- ABACUS.develop/source/src_pw/vdwd3.cpp | 1511 +- ABACUS.develop/source/src_pw/vdwd3.h | 171 +- .../source/src_pw/vdwd3_parameters.cpp | 65594 ++++++++-------- .../source/src_pw/vdwd3_parameters.h | 51 - .../source/src_pw/wavefunc_in_pw.cpp | 5 +- ABACUS.develop/source/src_pw/wf_atomic.cpp | 7 +- ABACUS.develop/source/src_pw/xc_gga_pw.h | 6 +- ABACUS.develop/source/src_pw/xc_type.cpp | 4 + ABACUS.develop/source/src_pw/xc_type.h | 6 + .../source/src_ri/conv_coulomb_pot.cpp | 5 +- ABACUS.develop/source/src_ri/exx_abfs-io.cpp | 5 +- .../exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp | 2 +- .../source/src_ri/exx_abfs-matrix_orbs11.cpp | 2 +- .../source/src_ri/exx_abfs-matrix_orbs21.cpp | 2 +- .../source/src_ri/exx_abfs-matrix_orbs22.cpp | 2 +- README | 91 +- 182 files changed, 43093 insertions(+), 42280 deletions(-) delete mode 100644 ABACUS.develop/source/src_external/GRID_api/Makefile delete mode 100644 ABACUS.develop/source/src_external/GRID_api/Makefile.Objects delete mode 100644 ABACUS.develop/source/src_external/GRID_api/Makefile.system delete mode 100644 ABACUS.develop/source/src_external/GRID_api/Makefile.vars delete mode 100644 ABACUS.develop/source/src_external/GRID_api/main.cpp delete mode 100644 ABACUS.develop/source/src_external/ORB_api/Makefile delete mode 100644 ABACUS.develop/source/src_external/ORB_api/Makefile.Objects delete mode 100644 ABACUS.develop/source/src_external/ORB_api/Makefile.system delete mode 100644 ABACUS.develop/source/src_external/ORB_api/Makefile.vars delete mode 100644 ABACUS.develop/source/src_external/ORB_api/main.cpp delete mode 100644 ABACUS.develop/source/src_global/math_integral.cpp delete mode 100644 ABACUS.develop/source/src_global/math_integral.h delete mode 100644 ABACUS.develop/source/src_io/read_pp.cpp delete mode 100644 ABACUS.develop/source/src_io/read_pp_upf100.cpp delete mode 100644 ABACUS.develop/source/src_io/read_pp_upf201.cpp delete mode 100644 ABACUS.develop/source/src_io/read_pp_vwr.cpp rename ABACUS.develop/source/src_io/{read_cell_pseudopots.cpp => read_pseudopot.cpp} (65%) delete mode 100644 ABACUS.develop/source/src_lcao/LCAO_descriptor.cpp delete mode 100644 ABACUS.develop/source/src_lcao/LCAO_descriptor.h create mode 100644 ABACUS.develop/source/src_lcao/lscc.f create mode 100644 ABACUS.develop/source/src_pw/dftd3_subroutine.f create mode 100644 ABACUS.develop/source/src_pw/param create mode 100644 ABACUS.develop/source/src_pw/pseudo_atom.cpp create mode 100644 ABACUS.develop/source/src_pw/pseudo_atom.h create mode 100644 ABACUS.develop/source/src_pw/pseudo_h.cpp create mode 100644 ABACUS.develop/source/src_pw/pseudo_h.h create mode 100644 ABACUS.develop/source/src_pw/pseudo_us.cpp create mode 100644 ABACUS.develop/source/src_pw/pseudo_us.h create mode 100644 ABACUS.develop/source/src_pw/pseudo_vl.cpp create mode 100644 ABACUS.develop/source/src_pw/pseudo_vl.h rename ABACUS.develop/source/src_pw/{VL_in_pw.cpp => pseudopot_cell_vl.cpp} (95%) rename ABACUS.develop/source/src_pw/{VL_in_pw.h => pseudopot_cell_vl.h} (87%) rename ABACUS.develop/source/src_pw/{VNL_in_pw.cpp => pseudopot_cell_vnl.cpp} (91%) rename ABACUS.develop/source/src_pw/{VNL_in_pw.h => pseudopot_cell_vnl.h} (84%) create mode 100644 ABACUS.develop/source/src_pw/pseudopot_upf.cpp rename ABACUS.develop/source/{src_io/read_pp.h => src_pw/pseudopot_upf.h} (76%) delete mode 100644 ABACUS.develop/source/src_pw/vdwd3_parameters.h diff --git a/ABACUS.develop/examples/H2O-deepks-lcao/INPUT b/ABACUS.develop/examples/H2O-deepks-lcao/INPUT index 94db0eb32e..e9253e2028 100644 --- a/ABACUS.develop/examples/H2O-deepks-lcao/INPUT +++ b/ABACUS.develop/examples/H2O-deepks-lcao/INPUT @@ -27,4 +27,3 @@ mixing_beta 0.4 out_band 0 out_descriptor 1 lmax_descriptor 2 -newdm 1 \ No newline at end of file diff --git a/ABACUS.develop/examples/H2O-deepks-lcao/STRU b/ABACUS.develop/examples/H2O-deepks-lcao/STRU index 6148031dd4..8dc2ac2824 100644 --- a/ABACUS.develop/examples/H2O-deepks-lcao/STRU +++ b/ABACUS.develop/examples/H2O-deepks-lcao/STRU @@ -6,10 +6,6 @@ NUMERICAL_ORBITAL H_gga_8au_60Ry_2s1p.orb O_gga_7au_60Ry_2s2p1d.orb -NUMERICAL_DESCRIPTOR -jle.orb - - LATTICE_CONSTANT 10 diff --git a/ABACUS.develop/examples/H2O-deepks-lcao/jle.orb b/ABACUS.develop/examples/H2O-deepks-lcao/jle.orb index 5b1d13011c..d9fd439ce4 100644 --- a/ABACUS.develop/examples/H2O-deepks-lcao/jle.orb +++ b/ABACUS.develop/examples/H2O-deepks-lcao/jle.orb @@ -2,16 +2,16 @@ Energy Cutoff(Ry) 50 Radius Cutoff(a.u.) 6 Lmax 2 -Number of Sorbitals--> 3 -Number of Porbitals--> 2 -Number of Dorbitals--> 1 +Number of Sorbitals--> 13 +Number of Porbitals--> 13 +Number of Dorbitals--> 13 --------------------------------------------------------------------------- SUMMARY END Mesh 605 dr 0.01 - Type L N - 0 0 0 + L N + 0 0 1.000000000000e+00 9.999954307450e-01 9.999817230550e-01 9.999588771557e-01 9.999268934227e-01 9.998857723822e-01 9.998355147105e-01 9.997761212345e-01 9.997075929310e-01 9.996299309272e-01 9.995431365007e-01 9.994472110789e-01 @@ -164,8 +164,8 @@ dr 0.01 6.710918747811e-03 5.024918980690e-03 3.344420478453e-03 1.669441453672e-03 7.672312953838e-15 -1.663885908054e-03 -3.322198415458e-03 -4.974919786836e-03 -6.622032406765e-03 - Type L N - 0 0 1 + L N + 0 1 1.000000000000e+00 9.999817230550e-01 9.999268934227e-01 9.998355147105e-01 9.997075929310e-01 9.995431365007e-01 9.993421562398e-01 9.991046653715e-01 9.988306795205e-01 9.985202167122e-01 9.981732973708e-01 9.977899443184e-01 @@ -318,8 +318,8 @@ dr 0.01 -6.709446932398e-03 -5.024299068872e-03 -3.344237101723e-03 -1.669418569349e-03 2.512273976170e-14 1.663863099950e-03 3.322016257243e-03 4.974306043361e-03 6.620580085661e-03 - Type L N - 0 0 2 + L N + 0 2 1.000000000000e+00 9.999588771557e-01 9.998355147105e-01 9.996299309272e-01 9.993421562398e-01 9.989722332485e-01 9.985202167122e-01 9.979861735385e-01 9.973701827725e-01 9.966723355824e-01 9.958927352436e-01 9.950314971204e-01 @@ -472,8 +472,8 @@ dr 0.01 6.706994337188e-03 5.023265984567e-03 3.343931487334e-03 1.669380429316e-03 7.389596982152e-15 -1.663825086774e-03 -3.321712673450e-03 -4.973283238437e-03 -6.618159975091e-03 - Type L N - 0 0 3 + L N + 0 3 1.000000000000e+00 9.999268934227e-01 9.997075929310e-01 9.993421562398e-01 9.988306795205e-01 9.981732973708e-01 9.973701827725e-01 9.964215470375e-01 9.953276397415e-01 9.940887486459e-01 9.927051996072e-01 9.911773564758e-01 @@ -626,8 +626,8 @@ dr 0.01 -6.703561607512e-03 -5.021819880594e-03 -3.343503655279e-03 -1.669327034086e-03 8.583855418087e-15 1.663771869264e-03 3.321287684165e-03 4.971851523590e-03 6.614772712065e-03 - Type L N - 0 0 4 + L N + 0 4 1.000000000000e+00 9.998857723822e-01 9.995431365007e-01 9.989722332485e-01 9.981732973708e-01 9.971466573496e-01 9.958927352436e-01 9.944120464808e-01 9.927051996072e-01 9.907728959881e-01 9.886159294654e-01 9.862351859690e-01 @@ -780,8 +780,8 @@ dr 0.01 6.699149646791e-03 5.019960971106e-03 3.342953633789e-03 1.669258384619e-03 7.615769759501e-15 -1.663703448216e-03 -3.320741317270e-03 -4.970011110682e-03 -6.610419187879e-03 - Type L N - 0 0 5 + L N + 0 5 1.000000000000e+00 9.998355147105e-01 9.993421562398e-01 9.985202167122e-01 9.973701827725e-01 9.958927352436e-01 9.940887486459e-01 9.919592905814e-01 9.895056209813e-01 9.867291912182e-01 9.836316430835e-01 9.802148076310e-01 @@ -934,8 +934,8 @@ dr 0.01 -6.693759615919e-03 -5.017689531214e-03 -3.342281458993e-03 -1.669174481984e-03 3.353609941903e-15 1.663619824813e-03 3.320073608774e-03 4.967762272203e-03 6.605100548166e-03 - Type L N - 0 0 6 + L N + 0 6 1.000000000000e+00 9.997761212345e-01 9.991046653715e-01 9.979861735385e-01 9.964215470375e-01 9.944120464808e-01 9.919592905814e-01 9.890652546003e-01 9.857322684524e-01 9.819630144724e-01 9.777605248430e-01 9.731281786890e-01 @@ -1088,8 +1088,8 @@ dr 0.01 6.687392933145e-03 5.015005897186e-03 3.341487175163e-03 1.669075327611e-03 7.470372974062e-15 -1.663521000383e-03 -3.319284602556e-03 -4.965105340980e-03 -6.598818192294e-03 - Type L N - 0 0 7 + L N + 0 7 1.000000000000e+00 9.997075929310e-01 9.988306795205e-01 9.973701827725e-01 9.953276397415e-01 9.927051996072e-01 9.895056209813e-01 9.857322684524e-01 9.813891083719e-01 9.764807038877e-01 9.710122092318e-01 9.649893632704e-01 @@ -1242,8 +1242,8 @@ dr 0.01 -6.680051273433e-03 -5.011910466193e-03 -3.340570834516e-03 -1.668960923089e-03 8.091661967317e-16 1.663406976591e-03 3.318374350567e-03 4.962040710312e-03 6.591573773124e-03 - Type L N - 0 0 8 + L N + 0 8 1.000000000000e+00 9.996299309272e-01 9.985202167122e-01 9.966723355824e-01 9.940887486459e-01 9.907728959881e-01 9.867291912182e-01 9.819630144724e-01 9.764807038877e-01 9.702895455599e-01 9.633977620041e-01 9.558144991363e-01 @@ -1396,8 +1396,8 @@ dr 0.01 6.671736568086e-03 5.008403696387e-03 3.339532497358e-03 1.668831270322e-03 -6.871853145102e-15 -1.663277755294e-03 -3.317342912672e-03 -4.958568833750e-03 -6.583369196337e-03 - Type L N - 0 0 9 + L N + 0 9 1.000000000000e+00 9.995431365007e-01 9.981732973708e-01 9.958927352436e-01 9.927051996072e-01 9.886159294654e-01 9.836316430835e-01 9.777605248430e-01 9.710122092318e-01 9.633977620041e-01 9.549296585514e-01 9.456217595285e-01 @@ -1550,8 +1550,8 @@ dr 0.01 -6.662451004076e-03 -5.004486106753e-03 -3.338372232010e-03 -1.668686371455e-03 -9.436728277193e-16 1.663133338602e-03 3.316190356713e-03 4.954690225091e-03 6.574206619914e-03 - Type L N - 0 0 10 + L N + 0 10 1.000000000000e+00 9.994472110789e-01 9.977899443184e-01 9.950314971204e-01 9.911773564758e-01 9.862351859690e-01 9.802148076310e-01 9.731281786890e-01 9.649893632704e-01 9.558144991363e-01 9.456217595285e-01 9.344313102292e-01 @@ -1704,8 +1704,8 @@ dr 0.01 6.652197023323e-03 5.000158276982e-03 3.337090114773e-03 1.668526228842e-03 -4.381668020759e-15 -1.662973728921e-03 -3.314916758537e-03 -4.950405458315e-03 -6.564088453486e-03 - Type L N - 0 0 11 + L N + 0 11 1.000000000000e+00 9.993421562398e-01 9.973701827725e-01 9.940887486459e-01 9.895056209813e-01 9.836316430835e-01 9.764807038877e-01 9.680696988392e-01 9.584184823246e-01 9.475498117999e-01 9.354892837886e-01 9.222652619442e-01 @@ -1858,8 +1858,8 @@ dr 0.01 -6.640977322024e-03 -4.995420847469e-03 -3.335686230010e-03 -1.668350845144e-03 -1.923754862896e-15 1.662798928850e-03 3.313522201900e-03 4.945715167390e-03 6.553017357490e-03 - Type L N - 0 0 12 + L N + 0 12 1.000000000000e+00 9.992279737113e-01 9.969140403446e-01 9.930646292992e-01 9.876904326070e-01 9.808063695699e-01 9.724315374314e-01 9.625891482603e-01 9.513064522713e-01 9.386146478614e-01 9.245487786840e-01 9.091476181311e-01 @@ -2012,8 +2012,8 @@ dr 0.01 6.628794849553e-03 4.990274518931e-03 3.334160669886e-03 1.668160223061e-03 -1.634143446808e-13 -1.662608941446e-03 -3.312006778715e-03 -4.940620046424e-03 -6.540996242587e-03 - Type L N - 0 1 0 + L N + 1 0 0.000000000000e+00 2.496324586958e-03 4.992565169918e-03 7.488637748286e-03 9.984458328163e-03 1.247994292576e-02 1.497500757074e-02 1.746956830960e-02 1.996354120901e-02 2.245684235919e-02 2.494938787730e-02 2.744109391072e-02 @@ -2166,8 +2166,8 @@ dr 0.01 6.550256466598e-03 4.904752248310e-03 3.264504247171e-03 1.629568314813e-03 -2.450759505326e-14 -1.624145453560e-03 -3.242813109028e-03 -4.855948338718e-03 -6.463496825996e-03 - Type L N - 0 1 1 + L N + 1 1 0.000000000000e+00 4.291735428457e-03 8.583043981323e-03 1.287349883355e-02 1.716267326116e-02 2.145014069182e-02 2.573547475530e-02 3.001824933398e-02 3.429803861326e-02 3.857441713205e-02 4.284695983304e-02 4.711524211308e-02 @@ -2320,8 +2320,8 @@ dr 0.01 -6.653034817514e-03 -4.982349102382e-03 -3.316454317742e-03 -1.655591443512e-03 -9.285027025030e-15 1.650081982682e-03 3.294417995062e-03 4.932773078292e-03 6.564913853998e-03 - Type L N - 0 1 2 + L N + 1 2 0.000000000000e+00 6.057645291763e-03 1.211409019262e-02 1.816813459484e-02 2.421857895701e-02 3.026422458692e-02 3.630387392438e-02 4.233633082363e-02 4.836040083545e-02 5.437489148881e-02 6.037861257200e-02 6.637037641321e-02 @@ -2474,8 +2474,8 @@ dr 0.01 6.677578111852e-03 5.001689383741e-03 3.329784521373e-03 1.662382688506e-03 -1.014291382965e-14 -1.656850627876e-03 -3.307659625620e-03 -4.951920917442e-03 -6.589132066614e-03 - Type L N - 0 1 3 + L N + 1 3 0.000000000000e+00 7.814122690509e-03 1.562566868360e-02 2.343206229337e-02 3.123072985647e-02 3.901910074235e-02 4.679460836213e-02 5.455469117579e-02 6.229679369723e-02 7.001836749665e-02 7.771687220001e-02 8.538977648500e-02 @@ -2628,8 +2628,8 @@ dr 0.01 -6.684805733115e-03 -5.008385391616e-03 -3.334851962633e-03 -1.665095207049e-03 5.494622864293e-15 1.659554119718e-03 3.312693396035e-03 4.958550297758e-03 6.596263956071e-03 - Type L N - 0 1 4 + L N + 1 4 0.000000000000e+00 9.566298184911e-03 1.912786846262e-02 2.867998570765e-02 3.821793035619e-02 4.773699118245e-02 5.723246806975e-02 6.669967477440e-02 7.613394168073e-02 8.553061854550e-02 9.488507722985e-02 1.041927144171e-01 @@ -2782,8 +2782,8 @@ dr 0.01 6.685513625474e-03 5.010519938161e-03 3.337036015286e-03 1.666414172876e-03 1.228805779297e-14 -1.660868696267e-03 -3.314862936615e-03 -4.960663604753e-03 -6.596962471817e-03 - Type L N - 0 1 5 + L N + 1 5 0.000000000000e+00 1.131608597450e-02 2.262434588731e-02 3.391696012004e-02 4.518612193520e-02 5.642404390216e-02 6.762296430584e-02 7.877515353239e-02 8.987292042600e-02 1.009086186114e-01 1.118746527759e-01 1.227634849063e-01 @@ -2936,8 +2936,8 @@ dr 0.01 -6.682850476172e-03 -5.010449907207e-03 -3.337905136822e-03 -1.667122484388e-03 4.806874228875e-15 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-4.924539363317e-02 -5.798586809226e-02 -6.636001333369e-02 --7.434867520261e-02 -8.193398413124e-02 -8.909940533569e-02 -9.582978441903e-02 +-7.434867520261e-02 -8.193398413123e-02 -8.909940533569e-02 -9.582978441903e-02 -1.021113882473e-01 -1.079319409817e-01 -1.132806551669e-01 -1.181482577925e-01 -1.225270112614e-01 -1.264107292183e-01 -1.297947872062e-01 -1.326761281384e-01 -1.350532625913e-01 -1.369262639391e-01 -1.382967583708e-01 -1.391679098457e-01 @@ -5608,7 +5608,7 @@ dr 0.01 2.734567451569e-03 -2.304276688186e-03 -7.283566559373e-03 -1.218544082641e-02 -1.699248319366e-02 -2.168778166772e-02 -2.625498556300e-02 -3.067836006198e-02 -3.494283815152e-02 -3.903406976697e-02 -4.293846798677e-02 -4.664325213182e-02 --5.013648763584e-02 -5.340712256517e-02 -5.644502067939e-02 -5.924099093709e-02 +-5.013648763584e-02 -5.340712256517e-02 -5.644502067940e-02 -5.924099093709e-02 -6.178681336438e-02 -6.407526121752e-02 -6.610011938443e-02 -6.785619898412e-02 -6.933934813651e-02 -7.054645888953e-02 -7.147547030398e-02 -7.212536771062e-02 -7.249617816758e-02 -7.258896215997e-02 -7.240580159638e-02 -7.194978417065e-02 @@ -5706,12 +5706,12 @@ dr 0.01 1.852467135921e-02 1.721777600821e-02 1.584805897315e-02 1.442107430156e-02 1.294258047276e-02 1.141851732369e-02 9.854982346319e-03 8.258206450586e-03 6.634529288631e-03 4.990374237425e-03 3.332223137968e-03 1.666590889822e-03 -1.678812230281e-15 -1.661044814901e-03 -3.310081874987e-03 -4.940717534258e-03 +1.678130316268e-15 -1.661044814901e-03 -3.310081874987e-03 -4.940717534258e-03 -6.546650832582e-03 - Type L N - 0 2 11 -0.000000000000e+00 3.076684752969e-04 1.229456822918e-03 2.761718489533e-03 -4.898391469915e-03 7.631021618927e-03 1.094879516000e-02 1.483858026336e-02 + L N + 2 11 +0.000000000000e+00 3.076684752969e-04 1.229456822894e-03 2.761718489534e-03 +4.898391469913e-03 7.631021618919e-03 1.094879515999e-02 1.483858026336e-02 1.928497753096e-02 2.427037919052e-02 2.977503676719e-02 3.577713696791e-02 4.225288548166e-02 4.917659836780e-02 5.652080067530e-02 6.425633190728e-02 7.235245791876e-02 8.077698881069e-02 8.949640235977e-02 9.847597250258e-02 @@ -5860,13 +5860,13 @@ dr 0.01 -1.821230683654e-02 -1.697562846985e-02 -1.566522921396e-02 -1.428736467144e-02 -1.284857833972e-02 -1.135567073013e-02 -9.815667414928e-03 -8.235786151830e-03 -6.623403238827e-03 -4.986019255467e-03 -3.331224348814e-03 -1.666663223992e-03 --5.234804717149e-15 1.661116908350e-03 3.309089722328e-03 4.936405886016e-03 +-5.234270300177e-15 1.661116908350e-03 3.309089722328e-03 4.936405886016e-03 6.535672151334e-03 - Type L N - 0 2 12 -0.000000000000e+00 3.569814883576e-04 1.426287458324e-03 3.203009736561e-03 -5.678992372019e-03 8.842868026578e-03 1.268010869057e-02 1.717309049234e-02 -2.230117230782e-02 2.804078781293e-02 3.436555056104e-02 4.124637160836e-02 + L N + 2 12 +0.000000000000e+00 3.569814882747e-04 1.426287458304e-03 3.203009736563e-03 +5.678992372018e-03 8.842868026574e-03 1.268010869057e-02 1.717309049234e-02 +2.230117230782e-02 2.804078781293e-02 3.436555056104e-02 4.124637160835e-02 4.865158915351e-02 5.654710960314e-02 6.489655942367e-02 7.366144709087e-02 8.280133440316e-02 9.227401638268e-02 1.020357089495e-01 1.120412435198e-01 1.222442676477e-01 1.325974508038e-01 1.430526943619e-01 1.535613448439e-01 @@ -5960,7 +5960,7 @@ dr 0.01 -2.966594862004e-02 -2.792548605296e-02 -2.604640696311e-02 -2.403937251536e-02 -2.191566227883e-02 -1.968711175892e-02 -1.736604733100e-02 -1.496521892885e-02 -1.249773085105e-02 -9.976971056863e-03 -7.416539328725e-03 -4.830174683048e-03 --2.231682412867e-03 3.651388539954e-04 2.946569699445e-03 5.499041684479e-03 +-2.231682412867e-03 3.651388539955e-04 2.946569699445e-03 5.499041684479e-03 8.009207971345e-03 1.046401243426e-02 1.285075690406e-02 1.515716620353e-02 1.737145064347e-02 1.948236566420e-02 2.147926832383e-02 2.335217035218e-02 2.509178750901e-02 2.668958500519e-02 2.813781876764e-02 2.942957235138e-02 diff --git a/ABACUS.develop/source/Makefile b/ABACUS.develop/source/Makefile index bacede23bc..f6f828d6f8 100644 --- a/ABACUS.develop/source/Makefile +++ b/ABACUS.develop/source/Makefile @@ -22,10 +22,10 @@ HONG_SER = -D__FP ${HONG_FFTW} HONG_SER_SELINV = -D__FP ${HONG_FFTW} -D__SELINV HONG_GDB = -g -D__FP ${HONG_FFTW} #(2)mpi -HONG_MPI = -D__FP ${HONG_FFTW} -D__MPI -D__OPENMP +HONG_MPI = -D__FP ${HONG_FFTW} -D__MPI # mohan comment out 2021-02-06, add -DUSE_LIBXC=0 if you want to use LIBXC #HONG_MPI_SELINV = -D__FP ${HONG_FFTW} -D__MPI -D__SELINV -DMETIS -DMKL_ILP64 -DEXX_DM=3 -DEXX_H_COMM=2 -DUSE_LIBXC=0 -DTEST_EXX_LCAO=0 -DTEST_EXX_RADIAL=1 -DUSE_CEREAL_SERIALIZATION -HONG_MPI_SELINV = -D__FP ${HONG_FFTW} -D__MPI -D__OPENMP -D__SELINV -DMETIS -DMKL_ILP64 -DEXX_DM=3 -DEXX_H_COMM=2 -DTEST_EXX_LCAO=0 -DTEST_EXX_RADIAL=1 -DUSE_CEREAL_SERIALIZATION +HONG_MPI_SELINV = -D__FP ${HONG_FFTW} -D__MPI -D__SELINV -DMETIS -DMKL_ILP64 -DEXX_DM=3 -DEXX_H_COMM=2 -DTEST_EXX_LCAO=0 -DTEST_EXX_RADIAL=1 -DUSE_CEREAL_SERIALIZATION #(3)memory HONG_MEM = ${HONG_FFTW} -D__FP -D_MCD_CHECK -DWIN32 -DMCD_VERBOSE diff --git a/ABACUS.develop/source/Makefile.Objects b/ABACUS.develop/source/Makefile.Objects index e30467c719..bed1c5618c 100644 --- a/ABACUS.develop/source/Makefile.Objects +++ b/ABACUS.develop/source/Makefile.Objects @@ -26,15 +26,17 @@ xc_2.o\ xc_3.o \ vdwd2.o\ vdwd2_parameters.o\ +dftd3_subroutine.o\ vdwd3.o\ vdwd3_parameters.o\ -read_pp.o \ -read_pp_upf100.o \ -read_pp_upf201.o \ -read_pp_vwr.o \ +pseudopot_upf.o\ +pseudo_h.o \ +pseudo_atom.o \ +pseudo_vl.o \ pseudo_nc.o \ -VL_in_pw.o\ -VNL_in_pw.o\ +pseudo_us.o \ +pseudopot_cell_vl.o \ +pseudopot_cell_vnl.o \ atom_pseudo.o\ unitcell_pseudo.o\ threshold_elec.o\ @@ -79,7 +81,6 @@ memory.o\ print_info.o\ mathzone.o\ mathzone_add1.o\ -math_integral.o\ integral.o \ poission.o \ polint.o \ @@ -152,7 +153,6 @@ LCAO_matrix.o\ LCAO_nnr.o \ LCAO_diago.o\ LCAO_evolve.o\ -LCAO_descriptor.o\ ylm.o\ FORCE_STRESS.o\ FORCE_gamma.o\ @@ -232,7 +232,7 @@ H_XC_pw.o \ H_TDDFT_pw.o\ read_rho.o\ read_atoms.o\ -read_cell_pseudopots.o\ +read_pseudopot.o\ read_dm.o\ write_pot.o\ write_rho.o\ @@ -262,6 +262,7 @@ variable_cell.o\ dftu.o\ dftu_yukawa.o\ dftu_relax.o\ +lscc.o\ OBJS_COMMON=atom_spec.o \ unitcell.o \ diff --git a/ABACUS.develop/source/README b/ABACUS.develop/source/README index 28eae5dd79..191291c344 100644 --- a/ABACUS.develop/source/README +++ b/ABACUS.develop/source/README @@ -1,5 +1,29 @@ - Currently we are working on optimizing the code structure of ABACUS, implementing new functions, and adding more autotests. --- ABACUS TEAM 2021-02-11 +-- mohan 2021-02-11 + +URGENT: + +Ask Xiaohui Liu: all functions named with 'after_vc' should be reconstructed. +The 'FINAL_SCF' global varialble should be removed. +(condition: need to reconstruct these codes within a given time) + +Ask Xiaohui Liu and Daye Zheng: We need test examples. + +Ask Fuxiang He: we need to remove all TDDFT-related global variables +in global_variable.h, we need TDDFT examples. +(condition: need to reconstruct these codes within a given time) + +Ask Daye Zheng: MD, force, stress modules need reconstruction + +NEED TO DO: + +Ask Xiaohui: we need to remove DQ and NQX in global_variable.h, +but the NQX is computed in ./src_pw/pseudopot_cell_vnl.cpp + +Ask Peize: exx_lip.h and related Exx codes + +QUESTION: + +* in pw_basis.cpp, why ggwfc2=ggwfc if gamma_only is used? diff --git a/ABACUS.develop/source/input.cpp b/ABACUS.develop/source/input.cpp index 25fa136250..91afa98ace 100644 --- a/ABACUS.develop/source/input.cpp +++ b/ABACUS.develop/source/input.cpp @@ -115,7 +115,6 @@ void Input::Default(void) atom_file = "";//xiaohui modify 2015-02-01 kpoint_file = "";//xiaohui modify 2015-02-01 pseudo_dir = ""; - read_file_dir = "auto"; pseudo_type = "auto"; // mohan add 2013-05-20 (xiaohui add 2013-06-23) wannier_card = ""; latname = "test"; @@ -360,7 +359,7 @@ void Input::Default(void) kernel_type="rpa"; eels_method=0; absorption_method=0; - system_type="bulk"; + system="bulk"; eta=0.05; domega=0.01; nomega=300; @@ -457,7 +456,7 @@ void Input::Default(void) cell_factor = 1.2; //LiuXh add 20180619 - new_dm=1; // Shen Yu add 2019/5/9 + newDM=1; // Shen Yu add 2019/5/9 mulliken=0;// qi feng add 2019/9/10 //---------------------------------------------------------- //Peize Lin add 2020-04-04 @@ -950,10 +949,6 @@ bool Input::Read(const string &fn) { read_value(ifs, restart_mode); } - else if (strcmp("read_file_dir", word) == 0) - { - read_value(ifs, read_file_dir); - } else if (strcmp("start_wfc", word) == 0) { read_value(ifs, start_wfc); @@ -1409,7 +1404,7 @@ bool Input::Read(const string &fn) } else if (strcmp("system", word) == 0) { - read_value(ifs, system_type); + read_value(ifs, system); } else if (strcmp("eta", word) == 0) { @@ -1662,7 +1657,7 @@ bool Input::Read(const string &fn) } else if (strcmp("newdm", word) == 0) { - read_value(ifs, new_dm); + read_value(ifs, newDM); } //---------------------------------------------------------------------------------- // Xin Qu added on 2020-10-29 for DFT+U @@ -2045,7 +2040,6 @@ void Input::Bcast() Parallel_Common::bcast_double( mixing_gg0 ); //mohan add 2014-09-27 Parallel_Common::bcast_string( restart_mode ); - Parallel_Common::bcast_string( read_file_dir); Parallel_Common::bcast_string( start_wfc ); Parallel_Common::bcast_int( mem_saver ); Parallel_Common::bcast_int( printe ); @@ -2167,7 +2161,7 @@ void Input::Bcast() Parallel_Common::bcast_string( kernel_type ); Parallel_Common::bcast_int( eels_method ); Parallel_Common::bcast_int( absorption_method ); - Parallel_Common::bcast_string( system_type ); + Parallel_Common::bcast_string( system ); Parallel_Common::bcast_double( eta ); Parallel_Common::bcast_double( domega ); Parallel_Common::bcast_int( nomega ); @@ -2265,7 +2259,7 @@ void Input::Bcast() //Parallel_Common::bcast_int( epsilon0_choice ); Parallel_Common::bcast_double( cell_factor); //LiuXh add 20180619 - Parallel_Common::bcast_int( new_dm ); // Shen Yu add 2019/5/9 + Parallel_Common::bcast_int( newDM ); // Shen Yu add 2019/5/9 Parallel_Common::bcast_bool( restart_save ); // Peize Lin add 2020.04.04 Parallel_Common::bcast_bool( restart_load ); // Peize Lin add 2020.04.04 @@ -2821,7 +2815,7 @@ void Input::Check(void) // pengfei 2016-12-14 if(spectral_type!="None") { - if( system_type!="bulk" && system_type!="surface") + if( system!="bulk" && system!="surface") { WARNING_QUIT("Input","system must be bulk or surface"); } @@ -2943,20 +2937,6 @@ void Input::Check(void) } } } - - const string ss = "test -d " + read_file_dir; - if(read_file_dir=="auto") - { - global_readin_dir = global_out_dir; - } - else if( system( ss.c_str() )) - { - WARNING_QUIT("Input","please set right files directory for reading in."); - } - else - { - global_readin_dir = read_file_dir + '/'; - } return; } diff --git a/ABACUS.develop/source/input.h b/ABACUS.develop/source/input.h index 3385c146ac..d0733bdba5 100644 --- a/ABACUS.develop/source/input.h +++ b/ABACUS.develop/source/input.h @@ -29,7 +29,6 @@ class Input string suffix; // suffix of out put dir string atom_file; // file contains atomic positions -- xiaohui modify 2015-02-01 string pseudo_dir; // directory of pseudopotential - string read_file_dir; // directory of files for reading string pseudo_type; // the type of pseudopotential, mohan add 2013-05-20, ABACUS supports // UPF format (default) and vwr format. (xiaohui add 2013-06-23) string kpoint_file; // file contains k-points -- xiaohui modify 2015-02-01 @@ -297,7 +296,7 @@ class Input int absorption_method; // 0: vasp's method 1: pwscf's method //int epsilon_choice; // 0: hilbert_transform method; 1: standard method string kernel_type; // the kernel type: rpa, tdlda ... - string system_type; // bulk or surface + string system; // bulk or surface double eta; // unit(Ry) double domega; // unit(Ry) int nomega; @@ -399,7 +398,7 @@ class Input // 2: use new DM algorithm and only show key debug information // 3: use new DM algorithm and show all detail debug information //========================================================== - int new_dm; + int newDM; //========================================================== // DFT+U Xin Qu added on 2020-10-29 diff --git a/ABACUS.develop/source/input_conv.cpp b/ABACUS.develop/source/input_conv.cpp index e2a6666181..0cc6c51edb 100644 --- a/ABACUS.develop/source/input_conv.cpp +++ b/ABACUS.develop/source/input_conv.cpp @@ -10,7 +10,7 @@ #include "src_pw/efield.h" #include "src_lcao/global_fp.h" #include "src_pw/vdwd2_parameters.h" -#include "src_pw/vdwd3_parameters.h" +#include "src_pw/vdwd3.h" #include "src_io/chi0_hilbert.h" #include "src_io/chi0_standard.h" #include "src_io/epsilon0_pwscf.h" @@ -213,36 +213,45 @@ void Input_Conv::Convert(void) } if(INPUT.vdw_method=="d3_0" || INPUT.vdw_method=="d3_bj") { - vdwd3_para.flag_vdwd3 = true; - vdwd3_para.s6 = std::stod(INPUT.vdw_s6); - vdwd3_para.s18 = std::stod(INPUT.vdw_s8); - vdwd3_para.rs6 = std::stod(INPUT.vdw_a1); - vdwd3_para.rs18 = std::stod(INPUT.vdw_a2); - vdwd3_para.abc = INPUT.vdw_abc; - vdwd3_para.version = INPUT.vdw_method; - vdwd3_para.model = INPUT.vdw_model; - if(INPUT.vdw_model=="radius") + vdwd3.vdwD3 = true; + vdwd3.s6 = std::stod(INPUT.vdw_s6); + vdwd3.s18 = std::stod(INPUT.vdw_s8); + vdwd3.rs6 = std::stod(INPUT.vdw_a1); + vdwd3.rs18 = std::stod(INPUT.vdw_a2); + vdwd3.abc = INPUT.vdw_abc; + if(INPUT.vdw_method=="d3_0") + { + vdwd3.version = 1; + } + if(INPUT.vdw_method=="d3_bj") { + vdwd3.version = 2; + } + vdwd3.model = INPUT.vdw_model; + if(INPUT.vdw_model=="radius") + { if(INPUT.vdw_radius_unit=="Bohr") { - vdwd3_para.rthr2 = pow(std::stod(INPUT.vdw_radius),2); + vdwd3.rthr2 = pow(std::stod(INPUT.vdw_radius),2); } else { - vdwd3_para.rthr2 = pow((std::stod(INPUT.vdw_radius) * BOHR_TO_A),2); + vdwd3.rthr2 = pow((std::stod(INPUT.vdw_radius) * BOHR_TO_A),2); } - if(INPUT.vdw_cn_thr_unit=="Bohr") + if(INPUT.vdw_cn_thr_unit=="Bohr") { - vdwd3_para.cn_thr2 = pow(INPUT.vdw_cn_thr,2); + vdwd3.cn_thr2 = pow(INPUT.vdw_cn_thr,2); } else { - vdwd3_para.cn_thr2 = pow((INPUT.vdw_cn_thr * BOHR_TO_A),2); + vdwd3.cn_thr2 = pow((INPUT.vdw_cn_thr * BOHR_TO_A),2); } } else if(INPUT.vdw_model=="period") { - vdwd3_para.period = INPUT.vdw_period.x; + vdwd3.rep_vdw[0] = INPUT.vdw_period.x; + vdwd3.rep_vdw[1] = INPUT.vdw_period.y; + vdwd3.rep_vdw[2] = INPUT.vdw_period.z; } } @@ -265,7 +274,7 @@ void Input_Conv::Convert(void) } //chi0_hilbert.epsilon = INPUT.epsilon; chi0_hilbert.kernel_type = INPUT.kernel_type; - chi0_hilbert.system = INPUT.system_type; + chi0_hilbert.system = INPUT.system; chi0_hilbert.eta = INPUT.eta; chi0_hilbert.domega = INPUT.domega; chi0_hilbert.nomega = INPUT.nomega; @@ -305,7 +314,7 @@ void Input_Conv::Convert(void) { //chi0_standard.epsilon = INPUT.epsilon; chi0_standard.epsilon = true; - chi0_standard.system = INPUT.system_type; + chi0_standard.system = INPUT.system; chi0_standard.eta = INPUT.eta; chi0_standard.domega = INPUT.domega; chi0_standard.nomega = INPUT.nomega; @@ -388,8 +397,6 @@ void Input_Conv::Convert(void) #endif } else{ - delete[] soc.m_loc; - soc.m_loc = new Vector3 [INPUT.ntype]; LSPINORB = false; NONCOLIN = false; DOMAG = false; @@ -571,7 +578,7 @@ void Input_Conv::Convert(void) ppcell.cell_factor = INPUT.cell_factor; //LiuXh add 20180619 -// NEW_DM=INPUT.new_dm; // Shen Yu add 2019/5/9 + NEW_DM=INPUT.newDM; // Shen Yu add 2019/5/9 //---------------------------------------------------------- // main parameters / electrons / spin ( 2/16 ) @@ -618,11 +625,10 @@ void Input_Conv::Convert(void) //---------------------------------------------------------- // About LCAO //---------------------------------------------------------- -// mohan add 2021-04-16 -// ORB.ecutwfc = INPUT.lcao_ecut; -// ORB.dk = INPUT.lcao_dk; -// ORB.dR = INPUT.lcao_dr; -// ORB.Rmax = INPUT.lcao_rmax; + ORB.ecutwfc = INPUT.lcao_ecut; + ORB.dk = INPUT.lcao_dk; + ORB.dR = INPUT.lcao_dr; + ORB.Rmax = INPUT.lcao_rmax; // mohan add 2021-02-16 berryphase::berry_phase_flag = INPUT.berry_phase; diff --git a/ABACUS.develop/source/run_lcao.cpp b/ABACUS.develop/source/run_lcao.cpp index 1cdc745812..8ac68eea46 100644 --- a/ABACUS.develop/source/run_lcao.cpp +++ b/ABACUS.develop/source/run_lcao.cpp @@ -45,21 +45,7 @@ void Run_lcao::lcao_line(void) // * reading the localized orbitals/projectors // * construct the interpolation tables. - - hm.orb_con.set_orb_tables( - UOT, - ORB, - ucell.ntype, - ucell.lmax, - INPUT.lcao_ecut, - INPUT.lcao_dk, - INPUT.lcao_dr, - INPUT.lcao_rmax, - ucell.lat0, - INPUT.out_descriptor, - INPUT.out_r_matrix, - Exx_Abfs::Lmax, - MY_RANK); + hm.orb_con.set_orb_tables(); // * allocate H and S matrices according to computational resources // * set the 'trace' between local H/S and global H/S diff --git a/ABACUS.develop/source/src_external/GRID_api/Makefile b/ABACUS.develop/source/src_external/GRID_api/Makefile deleted file mode 100644 index 91366ca57b..0000000000 --- a/ABACUS.develop/source/src_external/GRID_api/Makefile +++ /dev/null @@ -1,63 +0,0 @@ -# This is the Makefile of ABACUS-ORB API - -include Makefile.system -include Makefile.Objects - -VPATH=../../src_global\ -:../../src_lcao\ -:./\ - -#========================== -# Define HONG -#========================== -HONG= -DMETIS -DMKL_ILP64 - -#========================== -# OPTIMIZE OPTIONS -#========================== -OPTS_GDB = -g -W - -#========================== -# OBJECTS NEEDED -#========================== -#FP_OBJS_0=$(OBJS_ORBITAL)\ -#$(OBJS_GLOBAL)\ -#main.o\ - -FP_OBJS_0=main.o\ -$(OBJS_TRY)\ -$(OBJS_ORBITAL)\ - -FP_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${FP_OBJS_0}) -PDIAG_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${OBJS_PDIAG}) -PDIAG_MR=$(patsubst %.o, ${OBJ_DIR}/%.o, ${PDIAG_MR_0}) - -#========================== -# MAKING OPTIONS -#========================== -fp_mpi : - @ make init - @ make -j $(NP) serial2 - -init : - @ if [ ! -d $(OBJ_DIR) ]; then mkdir $(OBJ_DIR); fi - @ if [ ! -d $(OBJ_DIR)/README ]; then echo "This directory contains all of the .o files" > $(OBJ_DIR)/README; fi - @ if [ ! -d ../bin ]; then mkdir ../bin; fi - -serial : ${FP_OBJS} ${HEADERS} - ${CPLUSPLUS} ${OPTS} $(FP_OBJS) ${LIBS} -o ${VERSION}.x - -serial2 : ${FP_OBJS} - ${CPLUSPLUS} ${OPTS} $(FP_OBJS) ${LIBS} -o ${VERSION}.x - -#========================== -# rules -#========================== -${OBJ_DIR}/%.o:%.cpp - ${CPLUSPLUS_MPI} ${OPTS} ${OPTS_MPI} -c ${HONG} $< -o $@ -${OBJ_DIR}/%.o:%.f - ${FORTRAN} -c ${HONG} $< -o $@ - -.PHONY:clean -clean: - @ if [ -d $(OBJ_DIR) ]; then rm -rf $(OBJ_DIR); fi diff --git a/ABACUS.develop/source/src_external/GRID_api/Makefile.Objects b/ABACUS.develop/source/src_external/GRID_api/Makefile.Objects deleted file mode 100644 index 57b3e6e618..0000000000 --- a/ABACUS.develop/source/src_external/GRID_api/Makefile.Objects +++ /dev/null @@ -1,26 +0,0 @@ -# -# This is a test makefile for Electronic-structure -# -# This particular makefile defines all the executables and objects -# files needed, who they depend on, and the compilation defaults.# -# The file makefile.local is included below. -# That file defines the actual commands to use to run the C++ -# compiler, library options and directories, etc., all of which are -# machine specific and depend on the local installation. Hence the name. -# - -VERSION= ABACUS-GRID -HEADERS= *.h - -OBJS_TRY=math_integral.o\ -complexarray.o\ -complexmatrix.o\ -matrix.o\ - -OBJS_GRID=grid_base.o\ -grid_base_beta.o\ -grid_bigcell.o\ -grid_meshball.o\ -grid_meshk.o\ -grid_technique.o\ - diff --git a/ABACUS.develop/source/src_external/GRID_api/Makefile.system b/ABACUS.develop/source/src_external/GRID_api/Makefile.system deleted file mode 100644 index c9fa3891cf..0000000000 --- a/ABACUS.develop/source/src_external/GRID_api/Makefile.system +++ /dev/null @@ -1,14 +0,0 @@ -include Makefile.vars - -#========================== -# LIBS and INCLUDES -#========================== -LIBS = -lifcore -lm -lpthread - -INCLUDES = -I. -Icommands - -#========================== -# OPTIMIZE OPTIONS -#========================== -OPTS = ${INCLUDES} -Ofast -std=c++11 -simd -march=native -m64 -Werror -Wall -pedantic -g -#OPTS_MPI = -cxx=${CPLUSPLUS} diff --git a/ABACUS.develop/source/src_external/GRID_api/Makefile.vars b/ABACUS.develop/source/src_external/GRID_api/Makefile.vars deleted file mode 100644 index f0e5a56adc..0000000000 --- a/ABACUS.develop/source/src_external/GRID_api/Makefile.vars +++ /dev/null @@ -1,29 +0,0 @@ -CPLUSPLUS = icpc -#CPLUSPLUS = /public/intel2017/bin/icpc - -#CPLUSPLUS_MPI = mpiicpc -CPLUSPLUS_MPI = icpc - -LAPACK_DIR = $(MKLROOT) -#LAPACK_DIR = /public/intel2017/compilers_and_libraries_2017.1.132/linux/mkl -#LAPACK_DIR = $(MKLROOT) -#LAPACK_DIR = /public/intel2017/mkl - -FFTW_DIR = /home/mohan/1_Software/impi_fftw-3.3.8 -#FFTW_DIR = /home/qianrui/intelcompile/impi_fftw -#FFTW_DIR = /public/udata/xiaohui/software/fftw2 -#FFTW_DIR =/opt/fftw/3.3.6-p12/intel/2017.update4 -#FFTW_DIR = /public/fftw-3.3.8 - -BOOST_DIR = /home/mohan/1_Software/impi_boost-1.70.0 -#BOOST_DIR = /home/qianrui/intelcompile/impi_boost -#BOOST_DIR = /public/udata/xiaohui/software/boost_1_39_0 -#BOOST_DIR = /opt/boost/1.64.0 - -ELPA_DIR = /home/mohan/1_Software/impi_elpa-16.05.005 -#ELPA_DIR = /home/qianrui/intelcompile/impi_elpa -#ELPA_DIR = /public/udata/xiaohui/ELPA-2016.05.004 -#ELPA_DIR = /opt/elpa/intel_2017_update4 - -OBJ_DIR = obj -NP = 14 diff --git a/ABACUS.develop/source/src_external/GRID_api/main.cpp b/ABACUS.develop/source/src_external/GRID_api/main.cpp deleted file mode 100644 index 4258a489ff..0000000000 --- a/ABACUS.develop/source/src_external/GRID_api/main.cpp +++ /dev/null @@ -1,45 +0,0 @@ -//#include "timer.h" -#include - -void calculate(); - -int main(int argc, char **argv) -{ - - calculate(); - - return 0; -} - - -void calculate() -{ -/* - time_t time_start = std::time(NULL); - -// timer::start(); - - //---------------------------------------------------------- - // main program for doing electronic structure calculations - //---------------------------------------------------------- -// Driver DD; -// DD.init(); - - time_t time_finish= std::time(NULL); - - // print out information before ABACUS ends - cout << "\n START Time : " << ctime(&time_start); - cout << " FINISH Time : " << ctime(&time_finish); - cout << " TOTAL Time : " << difftime(time_finish, time_start) << endl; - - double total_time = difftime(time_finish, time_start); - int hour = total_time / 3600; - int mins = ( total_time - 3600 * hour ) / 60; - int secs = total_time - 3600 * hour - 60 * mins ; - cout << " Total Time : " << hour << " h " - << mins << " mins " - << secs << " secs "<< endl; -*/ - - return; -} diff --git a/ABACUS.develop/source/src_external/ORB_api/Makefile b/ABACUS.develop/source/src_external/ORB_api/Makefile deleted file mode 100644 index 637c9b3617..0000000000 --- a/ABACUS.develop/source/src_external/ORB_api/Makefile +++ /dev/null @@ -1,63 +0,0 @@ -# This is the Makefile of ABACUS-ORB API - -include Makefile.system -include Makefile.Objects - -VPATH=../../src_global\ -:../../src_lcao\ -:./\ - -#========================== -# Define HONG -#========================== -HONG= -DMETIS -DMKL_ILP64 -D__NORMAL - -#========================== -# OPTIMIZE OPTIONS -#========================== -OPTS_GDB = -g -W - -#========================== -# OBJECTS NEEDED -#========================== -#FP_OBJS_0=$(OBJS_ORBITAL)\ -#$(OBJS_GLOBAL)\ -#main.o\ - -FP_OBJS_0=main.o\ -$(OBJS_TRY)\ -$(OBJS_ORBITAL)\ - -FP_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${FP_OBJS_0}) -PDIAG_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${OBJS_PDIAG}) -PDIAG_MR=$(patsubst %.o, ${OBJ_DIR}/%.o, ${PDIAG_MR_0}) - -#========================== -# MAKING OPTIONS -#========================== -fp_mpi : - @ make init - @ make -j $(NP) serial2 - -init : - @ if [ ! -d $(OBJ_DIR) ]; then mkdir $(OBJ_DIR); fi - @ if [ ! -d $(OBJ_DIR)/README ]; then echo "This directory contains all of the .o files" > $(OBJ_DIR)/README; fi - @ if [ ! -d ../bin ]; then mkdir ../bin; fi - -serial : ${FP_OBJS} ${HEADERS} - ${CPLUSPLUS} ${OPTS} $(FP_OBJS) ${LIBS} -o ${VERSION}.x - -serial2 : ${FP_OBJS} - ${CPLUSPLUS} ${OPTS} $(FP_OBJS) ${LIBS} -o ${VERSION}.x - -#========================== -# rules -#========================== -${OBJ_DIR}/%.o:%.cpp - ${CPLUSPLUS_MPI} ${OPTS} ${OPTS_MPI} -c ${HONG} $< -o $@ -${OBJ_DIR}/%.o:%.f - ${FORTRAN} -c ${HONG} $< -o $@ - -.PHONY:clean -clean: - @ if [ -d $(OBJ_DIR) ]; then rm -rf $(OBJ_DIR); fi diff --git a/ABACUS.develop/source/src_external/ORB_api/Makefile.Objects b/ABACUS.develop/source/src_external/ORB_api/Makefile.Objects deleted file mode 100644 index cd8c50d06d..0000000000 --- a/ABACUS.develop/source/src_external/ORB_api/Makefile.Objects +++ /dev/null @@ -1,35 +0,0 @@ -# -# This is a test makefile for Electronic-structure -# -# This particular makefile defines all the executables and objects -# files needed, who they depend on, and the compilation defaults.# -# The file makefile.local is included below. -# That file defines the actual commands to use to run the C++ -# compiler, library options and directories, etc., all of which are -# machine specific and depend on the local installation. Hence the name. -# - -VERSION= ABACUS-ORB -HEADERS= *.h - -OBJS_TRY=math_integral.o\ -complexarray.o\ -complexmatrix.o\ -matrix.o\ - -OBJS_ORBITAL=ORB_control.o\ -ORB_read.o\ -ORB_atomic.o\ -ORB_atomic_lm.o\ -ORB_nonlocal.o\ -ORB_nonlocal_lm.o\ -ORB_gaunt_table.o\ -ORB_table_beta.o\ -ORB_table_phi.o\ -ORB_table_alpha.o\ -ORB_gen_tables.o\ - -OBJS_GLOBAL=sph_bessel.o\ -sph_bessel_recursive-d1.o\ -sph_bessel_recursive-d2.o\ -timer.o\ diff --git a/ABACUS.develop/source/src_external/ORB_api/Makefile.system b/ABACUS.develop/source/src_external/ORB_api/Makefile.system deleted file mode 100644 index c9fa3891cf..0000000000 --- a/ABACUS.develop/source/src_external/ORB_api/Makefile.system +++ /dev/null @@ -1,14 +0,0 @@ -include Makefile.vars - -#========================== -# LIBS and INCLUDES -#========================== -LIBS = -lifcore -lm -lpthread - -INCLUDES = -I. -Icommands - -#========================== -# OPTIMIZE OPTIONS -#========================== -OPTS = ${INCLUDES} -Ofast -std=c++11 -simd -march=native -m64 -Werror -Wall -pedantic -g -#OPTS_MPI = -cxx=${CPLUSPLUS} diff --git a/ABACUS.develop/source/src_external/ORB_api/Makefile.vars b/ABACUS.develop/source/src_external/ORB_api/Makefile.vars deleted file mode 100644 index f0e5a56adc..0000000000 --- a/ABACUS.develop/source/src_external/ORB_api/Makefile.vars +++ /dev/null @@ -1,29 +0,0 @@ -CPLUSPLUS = icpc -#CPLUSPLUS = /public/intel2017/bin/icpc - -#CPLUSPLUS_MPI = mpiicpc -CPLUSPLUS_MPI = icpc - -LAPACK_DIR = $(MKLROOT) -#LAPACK_DIR = /public/intel2017/compilers_and_libraries_2017.1.132/linux/mkl -#LAPACK_DIR = $(MKLROOT) -#LAPACK_DIR = /public/intel2017/mkl - -FFTW_DIR = /home/mohan/1_Software/impi_fftw-3.3.8 -#FFTW_DIR = /home/qianrui/intelcompile/impi_fftw -#FFTW_DIR = /public/udata/xiaohui/software/fftw2 -#FFTW_DIR =/opt/fftw/3.3.6-p12/intel/2017.update4 -#FFTW_DIR = /public/fftw-3.3.8 - -BOOST_DIR = /home/mohan/1_Software/impi_boost-1.70.0 -#BOOST_DIR = /home/qianrui/intelcompile/impi_boost -#BOOST_DIR = /public/udata/xiaohui/software/boost_1_39_0 -#BOOST_DIR = /opt/boost/1.64.0 - -ELPA_DIR = /home/mohan/1_Software/impi_elpa-16.05.005 -#ELPA_DIR = /home/qianrui/intelcompile/impi_elpa -#ELPA_DIR = /public/udata/xiaohui/ELPA-2016.05.004 -#ELPA_DIR = /opt/elpa/intel_2017_update4 - -OBJ_DIR = obj -NP = 14 diff --git a/ABACUS.develop/source/src_external/ORB_api/main.cpp b/ABACUS.develop/source/src_external/ORB_api/main.cpp deleted file mode 100644 index 4258a489ff..0000000000 --- a/ABACUS.develop/source/src_external/ORB_api/main.cpp +++ /dev/null @@ -1,45 +0,0 @@ -//#include "timer.h" -#include - -void calculate(); - -int main(int argc, char **argv) -{ - - calculate(); - - return 0; -} - - -void calculate() -{ -/* - time_t time_start = std::time(NULL); - -// timer::start(); - - //---------------------------------------------------------- - // main program for doing electronic structure calculations - //---------------------------------------------------------- -// Driver DD; -// DD.init(); - - time_t time_finish= std::time(NULL); - - // print out information before ABACUS ends - cout << "\n START Time : " << ctime(&time_start); - cout << " FINISH Time : " << ctime(&time_finish); - cout << " TOTAL Time : " << difftime(time_finish, time_start) << endl; - - double total_time = difftime(time_finish, time_start); - int hour = total_time / 3600; - int mins = ( total_time - 3600 * hour ) / 60; - int secs = total_time - 3600 * hour - 60 * mins ; - cout << " Total Time : " << hour << " h " - << mins << " mins " - << secs << " secs "<< endl; -*/ - - return; -} diff --git a/ABACUS.develop/source/src_global/complexarray.cpp b/ABACUS.develop/source/src_global/complexarray.cpp index 7637a6f159..b3826c499f 100644 --- a/ABACUS.develop/source/src_global/complexarray.cpp +++ b/ABACUS.develop/source/src_global/complexarray.cpp @@ -1,3 +1,11 @@ +/*********************************************************** + DFT++ is a density functional package developed + by the research group + of Professor Tomas Arias + + Copyright 1996-2003 Sohrab Ismail-Beigi +************************************************************/ + #include #include #include diff --git a/ABACUS.develop/source/src_global/complexarray.h b/ABACUS.develop/source/src_global/complexarray.h index 28dc04066d..838091e65c 100644 --- a/ABACUS.develop/source/src_global/complexarray.h +++ b/ABACUS.develop/source/src_global/complexarray.h @@ -1,3 +1,10 @@ +/* + DFT++ is a density functional package developed by the research group + of Professor Tomas Arias + + Copyright 1996-2003 Sohrab Ismail-Beigi +*/ + #ifndef COMPLEX_ARRAY_H #define COMPLEX_ARRAY_H diff --git a/ABACUS.develop/source/src_global/complexmatrix.cpp b/ABACUS.develop/source/src_global/complexmatrix.cpp index 057a1dc046..3df5bea358 100644 --- a/ABACUS.develop/source/src_global/complexmatrix.cpp +++ b/ABACUS.develop/source/src_global/complexmatrix.cpp @@ -1,14 +1,15 @@ +//========================================================== +// AUTHOR : Lixin He, Mohan Chen +// LAST UPDATE : 2009-03-23 modify "=" operator +//========================================================== + #include #include #include #include #include #include "complexmatrix.h" - -#ifdef __NORMAL -#else #include "lapack_connector.h" -#endif // constructor with sizes ComplexMatrix::ComplexMatrix(const int nrows, const int ncols, const bool flag_zero) @@ -74,9 +75,7 @@ ComplexMatrix::ComplexMatrix(const matrix &m) { c = new complex[size]; for( int i=0; i z; - for (int i = 0;i < m1.nr;i++) - { - for (int j = 0;j < m2.nc;j++) - { - z = complex(0,0); - for (int k = 0;k < m1.nc;k++) - { - z += m1(i, k) * m2(k, j); - } - mprod(i, j) = z; - } - } -#else +// for (int i = 0;i < m1.nr;i++) +// { +// for (int j = 0;j < m2.nc;j++) +// { +// z = complex(0,0); +// for (int k = 0;k < m1.nc;k++) +// { +// z += m1(i, k) * m2(k, j); +// } +// mprod(i, j) = z; +// } +// } // Peize Lin accelerate 2017-10-27 LapackConnector::gemm('N', 'N', m1.nr, m2.nc, m1.nc, 1, m1.c, m1.nc, m2.c, m2.nc, 0, mprod.c, mprod.nc); -#endif - return mprod; } @@ -409,4 +403,4 @@ ComplexMatrix conj(const ComplexMatrix &m) for(int i=0; i!=m.size; ++i) cm.c[i] = conj(m.c[i]); return cm; -} +} \ No newline at end of file diff --git a/ABACUS.develop/source/src_global/complexmatrix.h b/ABACUS.develop/source/src_global/complexmatrix.h index d43afb658d..34fdfe2b47 100644 --- a/ABACUS.develop/source/src_global/complexmatrix.h +++ b/ABACUS.develop/source/src_global/complexmatrix.h @@ -1,10 +1,15 @@ +//========================================================== +// Author : Lixin He, Mohan Chen +// Update : Peize Lin +// Last Update : 2018-09-04 +//========================================================== #ifndef COMPLEXMATRIX_H #define COMPLEXMATRIX_H #include using namespace std; -#include "matrix.h" +#include "src_global/matrix.h" #ifdef _MCD_CHECK #include "src_parallel/mcd.h" diff --git a/ABACUS.develop/source/src_global/constants.h b/ABACUS.develop/source/src_global/constants.h index 258358a774..6e0b31b71a 100644 --- a/ABACUS.develop/source/src_global/constants.h +++ b/ABACUS.develop/source/src_global/constants.h @@ -1,3 +1,7 @@ +//========================================================== +// AUTHOR : Lixin He,mohan +// DATE : 2008-11-07 +//========================================================== #ifndef CONSTANT_H #define CONSTANT_H #include diff --git a/ABACUS.develop/source/src_global/global_function-func_each_2.h b/ABACUS.develop/source/src_global/global_function-func_each_2.h index 1d7b01d31f..76561f3c3a 100644 --- a/ABACUS.develop/source/src_global/global_function-func_each_2.h +++ b/ABACUS.develop/source/src_global/global_function-func_each_2.h @@ -1,6 +1,23 @@ // AUTHOR: Peize Lin // Date: 2016-09-07 + +/*˵Ã÷£º +Èô¶Ô + T tA; + const T tB; + const ÆäËû²ÎÊý(ÈÎÒâ¶à¸ö); +ÓÐ + func( tA, tB, ÆäËû²ÎÊý ); +Ôò¶Ô + L1>...>> t_listA; + const L1>...>> t_listB; + £¨ÆäÖÐL1¡¢L2¡¢...LnΪvector»òmap£© +¿É + FUNC_EACH_2( t_listA, t_listB, func, ÆäËû²ÎÊý ); +*/ + + #ifndef FUNC_EACH_2_H #define FUNC_EACH_2_H @@ -46,4 +63,4 @@ void FUNC_EACH_2( } } -#endif // FUNC_EACH_2_H +#endif // FUNC_EACH_2_H \ No newline at end of file diff --git a/ABACUS.develop/source/src_global/global_function.cpp b/ABACUS.develop/source/src_global/global_function.cpp index 9ece417ad7..df5062502c 100644 --- a/ABACUS.develop/source/src_global/global_function.cpp +++ b/ABACUS.develop/source/src_global/global_function.cpp @@ -189,26 +189,26 @@ void WARNING_QUIT(const string &file,const string &description) { cout << " " << endl; cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; - cout << " NOTICE " << endl; + cout << " !!!!!!!!!!!!!!!!! SOMETHING TO WARN YOU !!!!!!!!!!!!!!!!!" << endl; cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; cout << " " << endl; cout << " " << description << endl; cout << " CHECK IN FILE : " << global_out_dir << "warning.log" << endl; cout << " " << endl; cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; - cout << " NOTICE " << endl; + cout << " !!!!!!!!!!!!!!!!! SOMETHING TO WARN YOU !!!!!!!!!!!!!!!!!" << endl; cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; - ofs_running << " NOTICE " << endl; + ofs_running << " !!!!!!!!!!!!!!!!! SOMETHING TO WARN YOU !!!!!!!!!!!!!!!!!" << endl; ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; ofs_running << endl; ofs_running << " " << description << endl; ofs_running << " CHECK IN FILE : " << global_out_dir << "warning.log" << endl; ofs_running << endl; ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; - ofs_running << " NOTICE " << endl; + ofs_running << " !!!!!!!!!!!!!!!!! SOMETHING TO WARN YOU !!!!!!!!!!!!!!!!!" << endl; ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << endl; } diff --git a/ABACUS.develop/source/src_global/global_function.h b/ABACUS.develop/source/src_global/global_function.h index bcebfff51b..fc9835478b 100644 --- a/ABACUS.develop/source/src_global/global_function.h +++ b/ABACUS.develop/source/src_global/global_function.h @@ -1,3 +1,8 @@ +//========================================================== +// AUTHOR : mohan +// LAST UPDATE : 2009-02-26 +// Add : READ_VALUE; SCAN_BEGIN; SCAN_END; 2009-02-26 +//========================================================== #ifndef GLOBAL_FUNCTION_H #define GLOBAL_FUNCTION_H diff --git a/ABACUS.develop/source/src_global/global_variable.cpp b/ABACUS.develop/source/src_global/global_variable.cpp index 3bffb172c2..e7d0a7c5de 100644 --- a/ABACUS.develop/source/src_global/global_variable.cpp +++ b/ABACUS.develop/source/src_global/global_variable.cpp @@ -122,7 +122,6 @@ string global_pseudo_dir = "./"; string global_pseudo_type = "upf"; // mohan add 2013-05-20, default is UPF, we can also use VWR (xiaohui add 2013-06-23) string global_epm_pseudo_card; string global_out_dir; -string global_readin_dir; //zhengdy modified ofstream ofs_running; ofstream ofs_warning; @@ -177,3 +176,5 @@ int NPOL = 1; int PRENSPIN = 1; bool FINAL_SCF = false; //LiuXh add 20180619 + +int NEW_DM=0; // Shen Yu add 2019/5/9 diff --git a/ABACUS.develop/source/src_global/global_variable.h b/ABACUS.develop/source/src_global/global_variable.h index b82760862f..b8b0b2a3e1 100644 --- a/ABACUS.develop/source/src_global/global_variable.h +++ b/ABACUS.develop/source/src_global/global_variable.h @@ -149,7 +149,6 @@ extern string global_wannier_card; extern string global_pseudo_dir; extern string global_pseudo_type; // mohan add 2013-05-20 (xiaohui add 2013-06-23) extern string global_out_dir; -extern string global_readin_dir; //zhengdy modified extern ofstream ofs_running; extern ofstream ofs_warning; @@ -196,5 +195,6 @@ extern int test_ion_dynamics; extern int test_deconstructor; extern bool FINAL_SCF; //LiuXh add 20180619 +extern int NEW_DM; // Shen Yu add 2019/5/9 #endif diff --git a/ABACUS.develop/source/src_global/gram_schmidt_orth-inl.h b/ABACUS.develop/source/src_global/gram_schmidt_orth-inl.h index dd985feffd..1358260fcd 100644 --- a/ABACUS.develop/source/src_global/gram_schmidt_orth-inl.h +++ b/ABACUS.develop/source/src_global/gram_schmidt_orth-inl.h @@ -10,7 +10,6 @@ #include "mathzone.h" #include "lapack_connector.h" -#include "math_integral.h" // mohan add 2021-04-03 template Gram_Schmidt_Orth::Gram_Schmidt_Orth( const vector &rab_in, const Coordinate &coordinate_in ) @@ -76,13 +75,13 @@ Func_Type Gram_Schmidt_Orth::cal_norm( const vector { case Coordinate::Cartesian: { - Integral::Simpson_Integral( f.size(), VECTOR_TO_PTR(f), VECTOR_TO_PTR(rab), norm); + Mathzone::Simpson_Integral( f.size(), VECTOR_TO_PTR(f), VECTOR_TO_PTR(rab), norm); break; } case Coordinate::Sphere: { const vector &&tmp_func = Mathzone::Pointwise_Product( f, radial_2 ); - Integral::Simpson_Integral( f.size(), VECTOR_TO_PTR(tmp_func), VECTOR_TO_PTR(rab), norm); + Mathzone::Simpson_Integral( f.size(), VECTOR_TO_PTR(tmp_func), VECTOR_TO_PTR(rab), norm); break; } default: @@ -94,4 +93,4 @@ Func_Type Gram_Schmidt_Orth::cal_norm( const vector return norm; } -#endif // GRAM_SCHMIDT_ORTH_INL_H +#endif // GRAM_SCHMIDT_ORTH_INL_H \ No newline at end of file diff --git a/ABACUS.develop/source/src_global/integral.cpp b/ABACUS.develop/source/src_global/integral.cpp index 6638d256e0..ea7430dccb 100644 --- a/ABACUS.develop/source/src_global/integral.cpp +++ b/ABACUS.develop/source/src_global/integral.cpp @@ -5,12 +5,12 @@ #include using namespace std; -int Integral_G::n_root = 512; -bool Integral_G::calc_wx = false; -double* Integral_G::gauleg_w; -double* Integral_G::gauleg_x; +int Integral::n_root = 512; +bool Integral::calc_wx = false; +double* Integral::gauleg_w; +double* Integral::gauleg_x; -double Integral_G::Gauss_Legendre +double Integral::Gauss_Legendre ( const double &a, const double &b, @@ -27,7 +27,7 @@ double Integral_G::Gauss_Legendre if(!calc_wx) { - Integral_G::gauleg(); + Integral::gauleg(); calc_wx = true; } @@ -55,7 +55,7 @@ double Integral_G::Gauss_Legendre return sum * dab / 2.0; } -void Integral_G::gauleg(void) +void Integral::gauleg() { int m, j, i; double z1,z,xm,xl,pp,p3,p2,p1; diff --git a/ABACUS.develop/source/src_global/integral.h b/ABACUS.develop/source/src_global/integral.h index f26ae67b59..7f1f3fde7e 100644 --- a/ABACUS.develop/source/src_global/integral.h +++ b/ABACUS.develop/source/src_global/integral.h @@ -1,12 +1,11 @@ -#ifndef INTEGRAL_G_H -#define INTEGRAL_G_H +#ifndef INTEGRAL_H +#define INTEGRAL_H -class Integral_G +class Integral { public: - - Integral_G(); - ~Integral_G(); + Integral(); + ~Integral(); static double Gauss_Legendre ( diff --git a/ABACUS.develop/source/src_global/lapack_connector.h b/ABACUS.develop/source/src_global/lapack_connector.h index 19f6476027..3494a65c18 100644 --- a/ABACUS.develop/source/src_global/lapack_connector.h +++ b/ABACUS.develop/source/src_global/lapack_connector.h @@ -1,3 +1,18 @@ +// ============================================================================= +// C++ Header File +// Project: LapackConnector +// File: LapackConnector.hpp +// Author: sltk +// Comment: LapackConnector provide the connector to the fortran Lapack routine. +// Warning: +// Start time: 2007-03-08 +// Last modified: 2008-08-12 ywcui : add zhegvx +// 2008-08-13 mohan : find bug,test. +// 2008-09-03 mohan : Add zgesv +// 2009-03-08 mohan : add ilaenv +// 2010-01-22 spshu : add dgesvd +// ============================================================================= + #ifndef LAPACKCONNECTOR_HPP #define LAPACKCONNECTOR_HPP @@ -8,7 +23,7 @@ #include "matrix.h" #include "complexmatrix.h" #include "blas_connector.h" -#include "global_function.h" +#include "src_global/global_function.h" extern "C" diff --git a/ABACUS.develop/source/src_global/math_integral.cpp b/ABACUS.develop/source/src_global/math_integral.cpp deleted file mode 100644 index 1b7b994e63..0000000000 --- a/ABACUS.develop/source/src_global/math_integral.cpp +++ /dev/null @@ -1,220 +0,0 @@ -#include "math_integral.h" -#include // use size_t -#include - -Integral::Integral(){} - -Integral::~Integral(){} - - -// Peize Lin accelerate 2017-10-02 -/* -void Integral::Simpson_Integral -( - const int mesh, - const double *func, - const double *rab, - double &asum -) -{ - // simpson's rule integration. On input: - // mesh = mhe number of grid points (should be odd) - // func(i)= function to be integrated - // rab(i) = r(i) * dr(i)/di * di - // For the logarithmic grid not including r=0 : - // r(i) = r_0*exp((i-1)*dx) ==> rab(i)=r(i)*dx - // For the logarithmic grid including r=0 : - // r(i) = a(exp((i-1)*dx)-1) ==> rab(i)=(r(i)+a)*dx - // Output in asum = \sum_i c_i f(i)*rab(i) = \int_0^\infty f(r) dr - // where c_i are alternativaly 2/3, 4/3 except c_1 = c_mesh = 1/3 - - // simpson's rule integrator for function stored on the - // radial logarithmic mesh - // routine assumes that mesh is an odd number so run check - if (mesh % 2 == 0) - { - cout << "\n error in subroutine simpson "; - cout << "\n routine assumes mesh is odd but mesh = " - << mesh << endl; - return; - } - - asum = 0.00; - const double r12 = 1.00 / 12.00; - double f3 = func [0] * rab [0] * r12; - for (int i = 1;i < mesh;i += 2) - { - const double f1 = f3; - const double f2 = func [i] * rab [i] * r12; - f3 = func [i + 1] * rab [i + 1] * r12; - asum += 4.00 * f1 + 16.00 * f2 + 4.00 * f3; - } - return; -}// end subroutine simpson -*/ - - -// Peize Lin accelerate 2017-10-02 -void Integral::Simpson_Integral -( - const int mesh, - const double * const func, - const double * const rab, - double &asum -) -{ - /* simpson's rule integration. On input: - ! mesh = mhe number of grid points (should be odd) - ! func(i)= function to be integrated - ! rab(i) = r(i) * dr(i)/di * di - ! For the logarithmic grid not including r=0 : - ! r(i) = r_0*exp((i-1)*dx) ==> rab(i)=r(i)*dx - ! For the logarithmic grid including r=0 : - ! r(i) = a(exp((i-1)*dx)-1) ==> rab(i)=(r(i)+a)*dx - ! Output in asum = \sum_i c_i f(i)*rab(i) = \int_0^\infty f(r) dr - ! where c_i are alternativaly 2/3, 4/3 except c_1 = c_mesh = 1/3 - */ - // simpson's rule integrator for function stored on the - // radial logarithmic mesh - // routine assumes that mesh is an odd number so run check - assert(mesh&1); - - asum = 0.00; - const size_t end = mesh-2; - for( size_t i=1; i!=end; i+=2 ) - { - const double f1 = func[i]*rab[i]; - asum += f1 + f1 + func[i+1]*rab[i+1]; - } - const double f1 = func[mesh-2]*rab[mesh-2]; - asum += f1+f1; - asum += asum; - asum += func[0]*rab[0] + func[mesh-1]*rab[mesh-1]; - asum /= 3.0; - return; -}// end subroutine simpson - - -// Peize Lin accelerate 2017-10-02 -void Integral::Simpson_Integral -( - const int mesh, - const double * const func, - const double dr, - double &asum -) -{ - /* simpson's rule integration. On input: - ! mesh = mhe number of grid points (should be odd) - ! func(i)= function to be integrated - ! rab(i) = r(i) * dr(i)/di * di - ! For the logarithmic grid not including r=0 : - ! r(i) = r_0*exp((i-1)*dx) ==> rab(i)=r(i)*dx - ! For the logarithmic grid including r=0 : - ! r(i) = a(exp((i-1)*dx)-1) ==> rab(i)=(r(i)+a)*dx - ! Output in asum = \sum_i c_i f(i)*rab(i) = \int_0^\infty f(r) dr - ! where c_i are alternativaly 2/3, 4/3 except c_1 = c_mesh = 1/3 - */ - // simpson's rule integrator for function stored on the - // radial logarithmic mesh - // routine assumes that mesh is an odd number so run check - assert(mesh&1); - - asum = 0.00; - const size_t end = mesh-2; - for(size_t i=1; i!=end; i+=2 ) - { - const double f1 = func[i]; - asum += f1 + f1 + func[i+1]; - } - const double f1 = func[mesh-2]; - asum += f1+f1; - asum += asum; - asum += func[0] + func[mesh-1]; - asum *= dr/3.0; - return; -}// end subroutine simpson - - -// Peize Lin add 2016-02-14 -void Integral::Simpson_Integral_0toall -( - const int mesh, - const double * const func, - const double * const rab, - double * const asum -) -{ - // asum(r) = \int_{r'=0}^{r} dr' f(r') - - const double r2=1.00/2.00, r3=1.00/3.00; - asum[0] = 0.00; - double f3 = func [0] * rab [0]; - for( int i=1; i0; i-=2) - { - const double f3 = f1; - if( i+3==mesh ) - { - const double f4 = func[mesh-1] * rab[mesh-1]; - asum[mesh-2] = r2*(f3 + f4); - } - const double f2 = func[i] * rab[i] ; - f1 = func[i-1] * rab[i-1] ; - asum[i-1] = asum[i+1] + r3*( f1 + 4.00*f2 + f3 ); - asum[i] = asum[i-1] - r2*( f1 + f2); - } - return; -}*/ - - -// Peize Lin add 2016-06-11 -// a little lower -void Integral::Simpson_Integral_alltoinf -( - const int mesh, - const double * const func, - const double * const rab, - double * const asum -) -{ - Integral::Simpson_Integral_0toall( mesh, func, rab, asum ); - - const double asum_all = asum[mesh-1]; - for (int i = 0;i < mesh; ++i) - { - asum[i] = asum_all - asum[i]; - } - return; -} diff --git a/ABACUS.develop/source/src_global/math_integral.h b/ABACUS.develop/source/src_global/math_integral.h deleted file mode 100644 index 16c64f6a9e..0000000000 --- a/ABACUS.develop/source/src_global/math_integral.h +++ /dev/null @@ -1,51 +0,0 @@ -#ifndef MATH_INTEGRAL_H -#define MATH_INTEGRAL_H - -// mohan add 2021-04-03 - -class Integral -{ - - public: - - Integral(); - ~Integral(); - - // Peize Lin accelerate 2017-10-02 - static void Simpson_Integral - ( - const int mesh, - const double * const func, - const double * const rab, - double &asum - ); - - // Peize Lin accelerate 2017-10-02 - static void Simpson_Integral - ( - const int mesh, - const double * const func, - const double dr, - double &asum - ); - - // Peize Lin add 2016-02-14 - static void Simpson_Integral_0toall - ( - const int mesh, - const double * const func, - const double * const rab, - double * const asum - ); - - // Peize Lin add 2016-02-14 - static void Simpson_Integral_alltoinf - ( - const int mesh, - const double * const func, - const double * const rab, - double * const asum - ); - -}; -#endif diff --git a/ABACUS.develop/source/src_global/mathzone.cpp b/ABACUS.develop/source/src_global/mathzone.cpp index 5acca148be..7a8f3176b1 100644 --- a/ABACUS.develop/source/src_global/mathzone.cpp +++ b/ABACUS.develop/source/src_global/mathzone.cpp @@ -1391,6 +1391,208 @@ int Mathzone::Semi_Fact(const int n) return semif; } +// Peize Lin accelerate 2017-10-02 +/* +void Mathzone::Simpson_Integral +( + const int mesh, + const double *func, + const double *rab, + double &asum +) +{ + // simpson's rule integration. On input: + // mesh = mhe number of grid points (should be odd) + // func(i)= function to be integrated + // rab(i) = r(i) * dr(i)/di * di + // For the logarithmic grid not including r=0 : + // r(i) = r_0*exp((i-1)*dx) ==> rab(i)=r(i)*dx + // For the logarithmic grid including r=0 : + // r(i) = a(exp((i-1)*dx)-1) ==> rab(i)=(r(i)+a)*dx + // Output in asum = \sum_i c_i f(i)*rab(i) = \int_0^\infty f(r) dr + // where c_i are alternativaly 2/3, 4/3 except c_1 = c_mesh = 1/3 + + // simpson's rule integrator for function stored on the + // radial logarithmic mesh + // routine assumes that mesh is an odd number so run check + if (mesh % 2 == 0) + { + cout << "\n error in subroutine simpson "; + cout << "\n routine assumes mesh is odd but mesh = " + << mesh << endl; + return; + } + + asum = 0.00; + const double r12 = 1.00 / 12.00; + double f3 = func [0] * rab [0] * r12; + for (int i = 1;i < mesh;i += 2) + { + const double f1 = f3; + const double f2 = func [i] * rab [i] * r12; + f3 = func [i + 1] * rab [i + 1] * r12; + asum += 4.00 * f1 + 16.00 * f2 + 4.00 * f3; + } + return; +}// end subroutine simpson +*/ + +// Peize Lin accelerate 2017-10-02 +void Mathzone::Simpson_Integral +( + const int mesh, + const double *func, + const double *rab, + double &asum +) +{ + /* simpson's rule integration. On input: + ! mesh = mhe number of grid points (should be odd) + ! func(i)= function to be integrated + ! rab(i) = r(i) * dr(i)/di * di + ! For the logarithmic grid not including r=0 : + ! r(i) = r_0*exp((i-1)*dx) ==> rab(i)=r(i)*dx + ! For the logarithmic grid including r=0 : + ! r(i) = a(exp((i-1)*dx)-1) ==> rab(i)=(r(i)+a)*dx + ! Output in asum = \sum_i c_i f(i)*rab(i) = \int_0^\infty f(r) dr + ! where c_i are alternativaly 2/3, 4/3 except c_1 = c_mesh = 1/3 + */ + // simpson's rule integrator for function stored on the + // radial logarithmic mesh + // routine assumes that mesh is an odd number so run check + assert(mesh&1); + + asum = 0.00; + const size_t end = mesh-2; + for( size_t i=1; i!=end; i+=2 ) + { + const double f1 = func[i]*rab[i]; + asum += f1 + f1 + func[i+1]*rab[i+1]; + } + const double f1 = func[mesh-2]*rab[mesh-2]; + asum += f1+f1; + asum += asum; + asum += func[0]*rab[0] + func[mesh-1]*rab[mesh-1]; + asum /= 3.0; + return; +}// end subroutine simpson + +// Peize Lin accelerate 2017-10-02 +void Mathzone::Simpson_Integral +( + const int mesh, + const double *func, + const double dr, + double &asum +) +{ + /* simpson's rule integration. On input: + ! mesh = mhe number of grid points (should be odd) + ! func(i)= function to be integrated + ! rab(i) = r(i) * dr(i)/di * di + ! For the logarithmic grid not including r=0 : + ! r(i) = r_0*exp((i-1)*dx) ==> rab(i)=r(i)*dx + ! For the logarithmic grid including r=0 : + ! r(i) = a(exp((i-1)*dx)-1) ==> rab(i)=(r(i)+a)*dx + ! Output in asum = \sum_i c_i f(i)*rab(i) = \int_0^\infty f(r) dr + ! where c_i are alternativaly 2/3, 4/3 except c_1 = c_mesh = 1/3 + */ + // simpson's rule integrator for function stored on the + // radial logarithmic mesh + // routine assumes that mesh is an odd number so run check + assert(mesh&1); + + asum = 0.00; + const size_t end = mesh-2; + for( size_t i=1; i!=end; i+=2 ) + { + const double f1 = func[i]; + asum += f1 + f1 + func[i+1]; + } + const double f1 = func[mesh-2]; + asum += f1+f1; + asum += asum; + asum += func[0] + func[mesh-1]; + asum *= dr/3.0; + return; +}// end subroutine simpson + +// Peize Lin add 2016-02-14 +void Mathzone::Simpson_Integral_0toall +( + const int mesh, + const double *func, + const double *rab, + double *asum +) +{ + // asum(r) = \int_{r'=0}^{r} dr' f(r') + + const double r2=1.00/2.00, r3=1.00/3.00; + asum[0] = 0.00; + double f3 = func [0] * rab [0]; + for( int i=1; i0; i-=2) + { + const double f3 = f1; + if( i+3==mesh ) + { + const double f4 = func[mesh-1] * rab[mesh-1]; + asum[mesh-2] = r2*(f3 + f4); + } + const double f2 = func[i] * rab[i] ; + f1 = func[i-1] * rab[i-1] ; + asum[i-1] = asum[i+1] + r3*( f1 + 4.00*f2 + f3 ); + asum[i] = asum[i-1] - r2*( f1 + f2); + } + return; +}*/ + +// Peize Lin add 2016-06-11 +// a little lower +void Mathzone::Simpson_Integral_alltoinf +( + const int mesh, + const double *func, + const double *rab, + double *asum +) +{ + Mathzone::Simpson_Integral_0toall( mesh, func, rab, asum ); + const double asum_all = asum[mesh-1]; + for (int i = 0;i < mesh; ++i) + asum[i] = asum_all - asum[i]; +} void Mathzone::To_Polar_Coordinate ( diff --git a/ABACUS.develop/source/src_global/mathzone.h b/ABACUS.develop/source/src_global/mathzone.h index c9e369c8ca..e6b58265b9 100644 --- a/ABACUS.develop/source/src_global/mathzone.h +++ b/ABACUS.develop/source/src_global/mathzone.h @@ -2,12 +2,9 @@ #define MATHZONE_H #include "realarray.h" -#include "vector3.h" -#include "matrix3.h" #include #include #include -#include using namespace std; class Mathzone @@ -147,6 +144,41 @@ class Mathzone static long double Fact(const int n); static int Semi_Fact(const int n); + // Peize Lin accelerate 2017-10-02 + static void Simpson_Integral + ( + const int mesh, + const double *func, + const double *rab, + double &asum + ); + // Peize Lin accelerate 2017-10-02 + static void Simpson_Integral + ( + const int mesh, + const double *func, + const double dr, + double &asum + ); + + // Peize Lin add 2016-02-14 + static void Simpson_Integral_0toall + ( + const int mesh, + const double *func, + const double *rab, + double *asum + ); + + // Peize Lin add 2016-02-14 + static void Simpson_Integral_alltoinf + ( + const int mesh, + const double *func, + const double *rab, + double *asum + ); + // Peize Lin add 2016-08-03 template< typename Type > static vector Pointwise_Product( const vector &f1, const vector &f2 ) diff --git a/ABACUS.develop/source/src_global/matrix.cpp b/ABACUS.develop/source/src_global/matrix.cpp index 7fbb7fc0a4..db726d667e 100644 --- a/ABACUS.develop/source/src_global/matrix.cpp +++ b/ABACUS.develop/source/src_global/matrix.cpp @@ -11,11 +11,7 @@ using namespace std; #include "matrix.h" - -#ifdef __NORMAL -#else #include "lapack_connector.h" -#endif //********************************************************* // The init() function is the main initialization routine. @@ -27,13 +23,7 @@ using namespace std; void matrixAlloc() { -// mohan add 2021-04-25 -#ifdef __NORMAL - cout << "Allocation error for Matrix" << endl; - exit(0); -#else WARNING_QUIT("matrix","Allocation error for Matrix"); -#endif } matrix::matrix( const int nrows, const int ncols, const bool flag_zero ) @@ -199,28 +189,19 @@ matrix operator*(const matrix &m1, const matrix &m2) // allocate the result and zero it out matrix mprod( m1.nr, m2.nc, false ); -#ifdef __NORMAL - mprod.zero_out(); // do the multiply and return - for (int i = 0;i < m1.nr;i++) - { - for (int j = 0;j < m2.nc;j++) - { - for (int k = 0;k < m1.nc;k++) - { - mprod(i, j) += m1(i, k) * m2(k, j); - } - } - } -#else +// for (int i = 0;i < m1.nr;i++) +// for (int j = 0;j < m2.nc;j++) +// for (int k = 0;k < m1.nc;k++) +// //mprod(i, j) += m2(i, k) * m1(k, j); +// mprod(i, j) += m1(i, k) * m2(k, j); + // Peize Lin accelerate 2017-10-27 LapackConnector::gemm( 'N', 'N', m1.nr, m2.nc, m1.nc, 1, m1.c, m1.nc, m2.c, m2.nc, 0, mprod.c, mprod.nc); -#endif - return mprod; } @@ -396,9 +377,7 @@ double matrix::min() const double value = std::numeric_limits::max(); const int size = nr * nc; for( int i=0; i Vector3 operator *(const Matrix3 &m, const Vector3 &u); //m*u // Peize Lin change Vector3 2017-01-10 template Vector3 operator *(const Vector3 &u, const Matrix3 &m); //u*m // Peize Lin change Vector3 2017-01-10 diff --git a/ABACUS.develop/source/src_global/poission.cpp b/ABACUS.develop/source/src_global/poission.cpp index ac78f9b579..378877899e 100644 --- a/ABACUS.develop/source/src_global/poission.cpp +++ b/ABACUS.develop/source/src_global/poission.cpp @@ -32,11 +32,11 @@ void Poission::SolPoissonEq //value at the beginning a = r[0]; b = r[mesh-1]; - pot[0] = Integral_G::Gauss_Legendre(a, b, rad_f2, r, mesh) * 4.0 * PI * e2; + pot[0] = Integral::Gauss_Legendre(a, b, rad_f2, r, mesh) * 4.0 * PI * e2; //value at the end assert(r[mesh-1] > tiny); - pot[mesh-1] = Integral_G::Gauss_Legendre(a, b, rad_f1, r, mesh) * 4.0 * PI / r[mesh-1] * e2; + pot[mesh-1] = Integral::Gauss_Legendre(a, b, rad_f1, r, mesh) * 4.0 * PI / r[mesh-1] * e2; //points in the interval for(int ir = 1; ir < mesh-1; ir++) @@ -46,10 +46,10 @@ void Poission::SolPoissonEq c = r[mesh-1]; //integrate inside - const double inside = Integral_G::Gauss_Legendre(a, b, rad_f1, r, mesh) / r[ir]; + const double inside = Integral::Gauss_Legendre(a, b, rad_f1, r, mesh) / r[ir]; //integrate outside - const double outside = Integral_G::Gauss_Legendre(b, c, rad_f2, r, mesh); + const double outside = Integral::Gauss_Legendre(b, c, rad_f2, r, mesh); //inside + outside pot[ir] = (inside + outside) * 4.0 * PI * e2; diff --git a/ABACUS.develop/source/src_global/sph_bessel.h b/ABACUS.develop/source/src_global/sph_bessel.h index c83dc6e9c4..4b5a7391e1 100644 --- a/ABACUS.develop/source/src_global/sph_bessel.h +++ b/ABACUS.develop/source/src_global/sph_bessel.h @@ -1,6 +1,7 @@ #ifndef SPH_BESSEL_H #define SPH_BESSEL_H +#include "realarray.h" using namespace std; class Sph_Bessel diff --git a/ABACUS.develop/source/src_global/sph_bessel_recursive-d1.cpp b/ABACUS.develop/source/src_global/sph_bessel_recursive-d1.cpp index e65ce87ccc..231a18e4b8 100644 --- a/ABACUS.develop/source/src_global/sph_bessel_recursive-d1.cpp +++ b/ABACUS.develop/source/src_global/sph_bessel_recursive-d1.cpp @@ -4,13 +4,18 @@ //========================================================== #include "sph_bessel_recursive.h" -#include "constants.h" + +#include "src_global/constants.h" #include #include +// Peize Lin test +#include +#include +using namespace std; -std::vector Sph_Bessel_Recursive_Pool::D1::sb_pool; +vector Sph_Bessel_Recursive_Pool::D1::sb_pool; void Sph_Bessel_Recursive::D1::set_dx( const double dx_in ) { @@ -23,7 +28,7 @@ void Sph_Bessel_Recursive::D1::set_dx( const double dx_in ) } } -const std::vector> & Sph_Bessel_Recursive::D1::cal_jlx( const int lmax, const size_t ix_size ) +const vector> & Sph_Bessel_Recursive::D1::cal_jlx( const int lmax, const size_t ix_size ) { if(lmax<0) throw std::invalid_argument("Sph_Bessel_Recursive::jlx l<0"); diff --git a/ABACUS.develop/source/src_global/sph_bessel_recursive-d2.cpp b/ABACUS.develop/source/src_global/sph_bessel_recursive-d2.cpp index f012cd25e4..945f691f69 100644 --- a/ABACUS.develop/source/src_global/sph_bessel_recursive-d2.cpp +++ b/ABACUS.develop/source/src_global/sph_bessel_recursive-d2.cpp @@ -4,12 +4,20 @@ //========================================================== #include "sph_bessel_recursive.h" -#include "constants.h" + +#include "src_global/constants.h" #include #include -std::vector Sph_Bessel_Recursive_Pool::D2::sb_pool; +// Peize Lin test +#include +#include +#include"src_external/src_test/src_ri/exx_lcao-test.h" +#include"src_lcao/global_fp.h" +using namespace std; + +vector Sph_Bessel_Recursive_Pool::D2::sb_pool; void Sph_Bessel_Recursive::D2::set_dx( const double dx_in ) { @@ -22,7 +30,7 @@ void Sph_Bessel_Recursive::D2::set_dx( const double dx_in ) } } -const std::vector>> & Sph_Bessel_Recursive::D2::cal_jlx( const int lmax, const size_t ix1_size, const size_t ix2_size ) +const vector>> & Sph_Bessel_Recursive::D2::cal_jlx( const int lmax, const size_t ix1_size, const size_t ix2_size ) { if(lmax<0) throw std::invalid_argument("Sph_Bessel_Recursive::jlx l<0"); @@ -42,7 +50,7 @@ void Sph_Bessel_Recursive::D2::cal_jlx_0( const int l_size, const size_t ix1_siz const double jlx0 = (0==l) ? 1.0 : 0.0; if( jlx[l].size()(1,jlx0)); + jlx[l].resize(ix1_size,vector(1,jlx0)); if( jlx[l][0].size() -#include"stddef.h" +using namespace std; class Sph_Bessel_Recursive { @@ -21,14 +21,14 @@ class Sph_Bessel_Recursive class Sph_Bessel_Recursive::D1 { public: - const std::vector> & cal_jlx( const int lmax, const size_t ix_size ); - const std::vector> & get_jlx()const{ return jlx; } + const vector> & cal_jlx( const int lmax, const size_t ix_size ); + const vector> & get_jlx()const{ return jlx; } void set_dx(const double dx_in); double get_dx()const{ return dx; } private: - std::vector> jlx; // jlx[l][x] + vector> jlx; // jlx[l][x] double dx; bool finish_set_dx = false; @@ -45,14 +45,14 @@ class Sph_Bessel_Recursive::D1 class Sph_Bessel_Recursive::D2 { public: - const std::vector>> & cal_jlx( const int lmax, const size_t ix1_size, const size_t ix2_size ); - const std::vector>> & get_jlx()const{ return jlx; } + const vector>> & cal_jlx( const int lmax, const size_t ix1_size, const size_t ix2_size ); + const vector>> & get_jlx()const{ return jlx; } void set_dx(const double dx_in); double get_dx()const{ return dx; } private: - std::vector>> jlx; // jlx[l][x1][x2] + vector>> jlx; // jlx[l][x1][x2] double dx; bool finish_set_dx = false; @@ -72,12 +72,12 @@ class Sph_Bessel_Recursive_Pool class D1 { public: - static std::vector sb_pool; + static vector sb_pool; }; class D2 { public: - static std::vector sb_pool; + static vector sb_pool; }; }; diff --git a/ABACUS.develop/source/src_global/vector3.h b/ABACUS.develop/source/src_global/vector3.h index d321ad53e4..a80c3d03b7 100644 --- a/ABACUS.develop/source/src_global/vector3.h +++ b/ABACUS.develop/source/src_global/vector3.h @@ -1,3 +1,6 @@ +//========================================================== +// +//========================================================== #ifndef VECTOR3_H #define VECTOR3_H @@ -39,20 +42,20 @@ class Vector3 void print(void)const ; // mohan add 2009-11-29 }; -template inline Vector3 operator+( const Vector3 &u, const Vector3 &v ) { return Vector3( u.x+v.x, u.y+v.y, u.z+v.z ); } -template inline Vector3 operator-( const Vector3 &u, const Vector3 &v ) { return Vector3( u.x-v.x, u.y-v.y, u.z-v.z ); } +template Vector3 operator+( const Vector3 &u, const Vector3 &v ) { return Vector3( u.x+v.x, u.y+v.y, u.z+v.z ); } +template Vector3 operator-( const Vector3 &u, const Vector3 &v ) { return Vector3( u.x-v.x, u.y-v.y, u.z-v.z ); } //u.v=(ux*vx)+(uy*vy)+(uz*vz) -template inline T operator*( const Vector3 &u, const Vector3 &v ) { return ( u.x*v.x + u.y*v.y + u.z*v.z ); } -template inline Vector3 operator*( const T &s, const Vector3 &u ) { return Vector3( u.x*s, u.y*s, u.z*s ); } -template inline Vector3 operator*( const Vector3 &u, const T &s ) { return Vector3( u.x*s, u.y*s, u.z*s ); } // mohan add 2009-5-10 -template inline Vector3 operator/( const Vector3 &u, const T &s ) { return Vector3( u.x/s, u.y/s, u.z/s ); } +template T operator*( const Vector3 &u, const Vector3 &v ) { return ( u.x*v.x + u.y*v.y + u.z*v.z ); } +template Vector3 operator*( const T &s, const Vector3 &u ) { return Vector3( u.x*s, u.y*s, u.z*s ); } +template Vector3 operator*( const Vector3 &u, const T &s ) { return Vector3( u.x*s, u.y*s, u.z*s ); } // mohan add 2009-5-10 +template Vector3 operator/( const Vector3 &u, const T &s ) { return Vector3( u.x/s, u.y/s, u.z/s ); } //u.v=(ux*vx)+(uy*vy)+(uz*vz) -template inline T dot ( const Vector3 &u, const Vector3 &v ) { return ( u.x*v.x + u.y*v.y + u.z*v.z ); } +template T dot ( const Vector3 &u, const Vector3 &v ) { return ( u.x*v.x + u.y*v.y + u.z*v.z ); } // | i j k | // | ux uy uz | // | vx vy vz | // u.v=(uy*vz-uz*vy)i+(-ux*vz+uz*vx)j+(ux*vy-uy*vx)k -template inline Vector3 operator^(const Vector3 &u,const Vector3 &v) +template Vector3 operator^(const Vector3 &u,const Vector3 &v) { return Vector3 ( u.y * v.z - u.z * v.y, -u.x * v.z + u.z * v.x, @@ -62,7 +65,7 @@ template inline Vector3 operator^(const Vector3 &u,const Vector3 // | ux uy uz | // | vx vy vz | // u.v=(uy*vz-uz*vy)i+(-ux*vz+uz*vx)j+(ux*vy-uy*vzx)k -template inline Vector3 cross(const Vector3 &u,const Vector3 &v) +template Vector3 cross(const Vector3 &u,const Vector3 &v) { return Vector3 ( u.y * v.z - u.z * v.y, -u.x * v.z + u.z * v.x, @@ -77,9 +80,9 @@ template inline Vector3 cross(const Vector3 &u,const Vector3 //} //whether m1 != m2 -template inline bool operator !=(const Vector3 &u, const Vector3 &v){ return !(u == v); } +template bool operator !=(const Vector3 &u, const Vector3 &v){ return !(u == v); } //whether u == v -template inline bool operator ==(const Vector3 &u, const Vector3 &v) +template bool operator ==(const Vector3 &u, const Vector3 &v) { if(u.x == v.x && u.y == v.y && u.z == v.z) return true; diff --git a/ABACUS.develop/source/src_global/ylm.cpp b/ABACUS.develop/source/src_global/ylm.cpp index e1284e9c4b..1b0c2b7088 100644 --- a/ABACUS.develop/source/src_global/ylm.cpp +++ b/ABACUS.develop/source/src_global/ylm.cpp @@ -1045,7 +1045,7 @@ void Ylm::grad_rl_sph_harm return; } -void Ylm::set_coefficients(void) +void Ylm::set_coefficients () { Ylm::ylmcoef[0] = 1.0 / sqrt(FOUR_PI); Ylm::ylmcoef[1] = sqrt (3.0 / FOUR_PI); @@ -1086,7 +1086,6 @@ void Ylm::set_coefficients(void) return; } - void Ylm::test1 (void) { Vector3 R (20.0, 0.0, 0.0); @@ -1122,7 +1121,6 @@ void Ylm::test1 (void) return; } - void Ylm::test2 (void) { Vector3 R (0.1,-0.2,0.5); @@ -1517,8 +1515,7 @@ void Ylm::rlylm return; } - -void Ylm::test(void) +void Ylm::test() { Vector3 R(0.0, 0.0, 1.0); @@ -1612,7 +1609,6 @@ void Ylm::test(void) return; } - void Ylm::ZEROS(double u[], const int& n) { for(int i = 0; i < n; i++) @@ -1622,7 +1618,6 @@ void Ylm::ZEROS(double u[], const int& n) return; } - //========================================================== // MEMBER FUNCTION : // NAME : Fact ( n! ) @@ -1642,7 +1637,6 @@ long double Ylm::Fact(const int n) return f; } - int Ylm::Semi_Fact(const int n) { int semif = 1; @@ -1653,10 +1647,10 @@ int Ylm::Semi_Fact(const int n) return semif; } - double Ylm::sgn(const double x) { if(x < 0.0) return -1.0; if(x > 0.0) return 1.0; return 0.0; } + diff --git a/ABACUS.develop/source/src_io/bessel_basis.cpp b/ABACUS.develop/source/src_io/bessel_basis.cpp index 07134ef02c..47f7a40d8e 100644 --- a/ABACUS.develop/source/src_io/bessel_basis.cpp +++ b/ABACUS.develop/source/src_io/bessel_basis.cpp @@ -1,7 +1,6 @@ #include "bessel_basis.h" #include "../src_pw/global.h" #include "../src_parallel/parallel_common.h" -#include "../src_global/math_integral.h" Bessel_Basis::Bessel_Basis() { @@ -261,8 +260,8 @@ void Bessel_Basis::init_TableOne( //caoyu add 2021-3-10 //=========output .orb format============= - ofs << setiosflags(ios::right) << setw(20) << "Type"<< setw(20) << "L" << setw(20) << "N" << endl; - ofs << setiosflags(ios::right) << setw(20) << "0"<< setw(20) << l << setw(20) << ie << endl; + ofs << setiosflags(ios::right) << setw(20) << "L" << setw(20) << "N" << endl; + ofs << setiosflags(ios::right) << setw(20) << l << setw(20) << ie << endl; for (int ir = 0; ir < rmesh; ir++) { ofs << setiosflags(ios::scientific) @@ -307,7 +306,7 @@ void Bessel_Basis::init_TableOne( } // make table value - Integral::Simpson_Integral(rmesh, function, rab, this->TableOne(l, ie, ik) ); + Mathzone::Simpson_Integral(rmesh, function, rab, this->TableOne(l, ie, ik) ); } }// end ie diff --git a/ABACUS.develop/source/src_io/cal_r_overlap_R.cpp b/ABACUS.develop/source/src_io/cal_r_overlap_R.cpp index 31d94aa6d1..ff803ecd56 100644 --- a/ABACUS.develop/source/src_io/cal_r_overlap_R.cpp +++ b/ABACUS.develop/source/src_io/cal_r_overlap_R.cpp @@ -61,7 +61,7 @@ void cal_r_overlap_R::init() ORB.get_dR(),// delta R, for making radial table ORB.get_dk()); // delta k, for integration in k space - MOT.init_Table_Spherical_Bessel (2, 3, Lmax_used, Lmax, Exx_Abfs::Lmax); + MOT.init_Table_Spherical_Bessel (2, 3, Lmax_used, Lmax); Ylm::set_coefficients(); diff --git a/ABACUS.develop/source/src_io/energy_dos.cpp b/ABACUS.develop/source/src_io/energy_dos.cpp index 101a00c8ab..4f54e904cf 100644 --- a/ABACUS.develop/source/src_io/energy_dos.cpp +++ b/ABACUS.develop/source/src_io/energy_dos.cpp @@ -326,22 +326,8 @@ void energy::perform_dos(void) atom_arrange::set_sr_NL(); atom_arrange::search( SEARCH_RADIUS );//qifeng-2019-01-21 - // mohan update 2021-04-16 - hm.orb_con.set_orb_tables( - UOT, - ORB, - ucell.ntype, - ucell.lmax, - INPUT.lcao_ecut, - INPUT.lcao_dk, - INPUT.lcao_dr, - INPUT.lcao_rmax, - ucell.lat0, - INPUT.out_descriptor, - INPUT.out_r_matrix, - Exx_Abfs::Lmax, - MY_RANK); - + // mohan update 2021-02-10 + hm.orb_con.set_orb_tables(); LM.allocate_HS_R(LNNR.nnr); LM.zeros_HSR('S', LNNR.nnr); UHM.genH.calculate_S_no(); @@ -423,7 +409,7 @@ void energy::perform_dos(void) atom_arrange::delete_vector( SEARCH_RADIUS ); #endif // mohan update 2021-02-10 - hm.orb_con.clear_after_ions(UOT, ORB, INPUT.out_descriptor); + hm.orb_con.clear_after_ions(); }//else MPI_Reduce(pdosk[is].c, pdos[is].c , NUM , MPI_DOUBLE , MPI_SUM, 0, MPI_COMM_WORLD); diff --git a/ABACUS.develop/source/src_io/mulliken_charge.cpp b/ABACUS.develop/source/src_io/mulliken_charge.cpp index 64448b4144..a2b3fd15bf 100644 --- a/ABACUS.develop/source/src_io/mulliken_charge.cpp +++ b/ABACUS.develop/source/src_io/mulliken_charge.cpp @@ -166,25 +166,7 @@ void Mulliken_Charge::cal_mulliken(void) mud[0].create(ParaO.ncol,ParaO.nrow); atom_arrange::set_sr_NL(); atom_arrange::search( SEARCH_RADIUS );//qifeng-2019-01-21 - - // 2021-04-16 - hm.orb_con.set_orb_tables( - UOT, - ORB, - ucell.ntype, - ucell.lmax, - INPUT.lcao_ecut, - INPUT.lcao_dk, - INPUT.lcao_dr, - INPUT.lcao_rmax, - ucell.lat0, - INPUT.out_descriptor, - INPUT.out_r_matrix, - Exx_Abfs::Lmax, - MY_RANK); - - - + hm.orb_con.set_orb_tables(); LM.allocate_HS_R(LNNR.nnr); LM.zeros_HSR('S', LNNR.nnr); UHM.genH.calculate_S_no(); @@ -242,7 +224,7 @@ void Mulliken_Charge::cal_mulliken(void) #ifdef __MPI atom_arrange::delete_vector( SEARCH_RADIUS ); #endif - hm.orb_con.clear_after_ions(UOT, ORB, INPUT.out_descriptor); + hm.orb_con.clear_after_ions(); }//else MPI_Reduce(MecMulP[is], DecMulP[is] , NLOCAL , MPI_DOUBLE , MPI_SUM, 0, MPI_COMM_WORLD); diff --git a/ABACUS.develop/source/src_io/read_atoms.cpp b/ABACUS.develop/source/src_io/read_atoms.cpp index f112febe8e..3e8f51bf46 100644 --- a/ABACUS.develop/source/src_io/read_atoms.cpp +++ b/ABACUS.develop/source/src_io/read_atoms.cpp @@ -32,12 +32,6 @@ void UnitCell_pseudo::read_atom_species(ifstream &ifa) << setw(12) << atom_mass[i] << setw(18) << pseudo_fn[i]; } - - // Peize Lin test for bsse 2021.04.07 - const string bsse_label = "empty"; - this->atoms[i].flag_empty_element = - (search( atom_label[i].begin(), atom_label[i].end(), bsse_label.begin(), bsse_label.end() ) != atom_label[i].end()) - ? true : false; } } @@ -77,10 +71,6 @@ void UnitCell_pseudo::read_atom_species(ifstream &ifa) } } - // caoyu add 2021-03-16 - if (SCAN_BEGIN(ifa, "NUMERICAL_DESCRIPTOR")) { - ifa >> ORB.descriptor_file; - } } // Peize Lin add 2016-09-23 @@ -185,7 +175,7 @@ bool UnitCell_pseudo::read_atom_positions(ifstream &ifpos) ofs_warning << " Cartesian_angstrom_center_xz" << endl; ofs_warning << " Cartesian_angstrom_center_yz" << endl; ofs_warning << " Cartesian_angstrom_center_xyz" << endl; - return 0; // means something wrong + return 0; } Vector3 v; @@ -211,9 +201,7 @@ bool UnitCell_pseudo::read_atom_positions(ifstream &ifpos) for(int it2=0; it2atoms[it].label == this->atom_label[it] ) - { - found = true; - } + found = true; } if(!found) { @@ -264,110 +252,146 @@ bool UnitCell_pseudo::read_atom_positions(ifstream &ifpos) // int atoms[it].nwl // int* atoms[it].l_nchi; //=========================================== - if (BASIS_TYPE == "lcao" || BASIS_TYPE == "lcao_in_pw") - { - ifstream ifs(ORB.orbital_file[it].c_str(), ios::in); // pengfei 2014-10-13 - - // mohan add return 2021-04-26 - if (!ifs) - { - cout << " Element index " << it+1 << endl; - cout << " orbital file: " << ORB.orbital_file[it] << endl; - WARNING("read_atom_positions","ABACUS Cannot find the ORBITAL file (basis sets)"); - return 0; // means something wrong - } - - char word[80]; - delete[] this->atoms[it].l_nchi; - this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1]; - this->atoms[it].nw = 0; - int L =0; - - while (ifs.good()) - { - ifs >> word; - if (strcmp("Lmax", word) == 0) - { - READ_VALUE(ifs, this->atoms[it].nwl); - } - assert(this->atoms[it].nwl<10); - - if (strcmp("Cutoff(a.u.)", word) == 0) // pengfei Li 16-2-29 - { - READ_VALUE(ifs, this->atoms[it].Rcut); - } - - if (strcmp("Sorbital-->", word) == 0) - { - READ_VALUE(ifs, this->atoms[it].l_nchi[L]); - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - L++; - } - if (strcmp("Porbital-->", word) == 0) - { - READ_VALUE(ifs, this->atoms[it].l_nchi[L]); - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - L++; - } - if (strcmp("Dorbital-->", word) == 0) - { - READ_VALUE(ifs, this->atoms[it].l_nchi[L]); - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - L++; - } - if (strcmp("Forbital-->", word) == 0) - { - READ_VALUE(ifs, this->atoms[it].l_nchi[L]); - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - L++; - } - if (strcmp("Gorbital-->", word) == 0) - { - READ_VALUE(ifs, this->atoms[it].l_nchi[L]); - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - L++; - } - } - ifs.close(); - } - else + /*READ_VALUE(ifpos, this->atoms[it].nwl); + assert(this->atoms[it].nwl<10); + OUT(ofs_running,"L max for local orbitals",atoms[it].nwl); + + delete[] this->atoms[it].l_nchi; + this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1]; + this->atoms[it].nw = 0; + for(int L=0; Latoms[it].l_nchi; - this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1]; - this->atoms[it].nw = 0; - - this->atoms[it].nwl = 2; - //cout << INPUT.lmaxmax << endl; - if ( INPUT.lmaxmax != 2 ) - { - this->atoms[it].nwl = INPUT.lmaxmax; - } - for(int L=0; Latoms[it].l_nchi[L] = 1; - // calculate the number of local basis(3D) - this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + READ_VALUE(ifpos, this->atoms[it].l_nchi[L]); - stringstream ss; - ss << "L=" << L << ", number of zeta"; - OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); - } - } // end basis type + // calculate the number of local basis(3D) + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + }*/ + if (BASIS_TYPE == "lcao" || BASIS_TYPE == "lcao_in_pw") + { + ifstream ifs(ORB.orbital_file[it].c_str(), ios::in); // pengfei 2014-10-13 + if (!ifs) + { + cout << " Can't find the ORBITAL file." << endl; + } + + char word[80]; + delete[] this->atoms[it].l_nchi; + this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1]; + this->atoms[it].nw = 0; + int L =0; + + while (ifs.good()) + { + ifs >> word; + if (strcmp("Lmax", word) == 0) + { + READ_VALUE(ifs, this->atoms[it].nwl); + } + assert(this->atoms[it].nwl<10); + + if (strcmp("Cutoff(a.u.)", word) == 0) // pengfei Li 16-2-29 + { + READ_VALUE(ifs, this->atoms[it].Rcut); + } + + //cout << "atoms[it].nwl = "<", word) == 0) + { + READ_VALUE(ifs, this->atoms[it].l_nchi[L]); + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + L++; + } + if (strcmp("Porbital-->", word) == 0) + { + READ_VALUE(ifs, this->atoms[it].l_nchi[L]); + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + L++; + } + if (strcmp("Dorbital-->", word) == 0) + { + READ_VALUE(ifs, this->atoms[it].l_nchi[L]); + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + L++; + } + if (strcmp("Forbital-->", word) == 0) + { + READ_VALUE(ifs, this->atoms[it].l_nchi[L]); + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + L++; + } + if (strcmp("Gorbital-->", word) == 0) + { + READ_VALUE(ifs, this->atoms[it].l_nchi[L]); + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + L++; + } + //cout <<" atoms[it].nw = "<atoms[it].l_nchi; + this->atoms[it].l_nchi = new int[ this->atoms[it].nwl+1]; + this->atoms[it].nw = 0; + + this->atoms[it].nwl = 2; + //cout << INPUT.lmaxmax << endl; + if ( INPUT.lmaxmax != 2 ) + { + this->atoms[it].nwl = INPUT.lmaxmax; + } + for(int L=0; Latoms[it].l_nchi[L] = 1; + // calculate the number of local basis(3D) + this->atoms[it].nw += (2*L + 1) * this->atoms[it].l_nchi[L]; + + stringstream ss; + ss << "L=" << L << ", number of zeta"; + OUT(ofs_running,ss.str(),atoms[it].l_nchi[L]); + } + + /* this->atoms[it].l_nchi[0] = 1; + this->atoms[it].nw += (2*0 + 1) * this->atoms[it].l_nchi[0]; + // stringstream s0; + // s0 << "L=" << 0 << ", number of zeta"; + // OUT(ofs_running,s0.str(),atoms[it].l_nchi[0]); + + this->atoms[it].l_nchi[1] = 1; + this->atoms[it].nw += (2*1 + 1) * this->atoms[it].l_nchi[1]; + // stringstream s1; + // s1 << "L=" << 1 << ", number of zeta"; + // OUT(ofs_running,s1.str(),atoms[it].l_nchi[1]); + + this->atoms[it].l_nchi[2] = 1; + this->atoms[it].nw += (2*2 + 1) * this->atoms[it].l_nchi[2];*/ + // stringstream s2; + // s2 << "L=" << 2 << ", number of zeta"; + // OUT(ofs_running,s2.str(),atoms[it].l_nchi[2]);*/ + + } //OUT(ofs_running,"Total number of local orbitals",atoms[it].nw); diff --git a/ABACUS.develop/source/src_io/read_pp.cpp b/ABACUS.develop/source/src_io/read_pp.cpp deleted file mode 100644 index aece76274f..0000000000 --- a/ABACUS.develop/source/src_io/read_pp.cpp +++ /dev/null @@ -1,308 +0,0 @@ -#include "../src_io/output.h" -#include "read_pp.h" -#include -#include -#include -#include -#include -#include // Peize Lin fix bug about strcpy 2016-08-02 - - -using namespace std; - -Pseudopot_upf::Pseudopot_upf() -{ - this->els = new string[1]; - this->lchi = new int[1]; - this->oc = new double[1]; - - this->r = new double[1]; - this->rab = new double[1]; - this->vloc = new double[1]; - - this->kkbeta = new int[1]; - this->lll = new int[1]; - - this->rho_at = new double[1]; - this->rho_atc = new double[1]; - - this->nn = new int[1];//zhengdy-soc - this->jchi = new double[1]; - this->jjj = new double[1]; - - functional_error = 0;//xiaohui add 2015-03-24 -} - -Pseudopot_upf::~Pseudopot_upf() -{ - delete [] els; - delete [] lchi; - delete [] oc; - - delete [] r; //mesh_1 - delete [] rab; //mesh_2 - delete [] vloc; //local_1 - - delete [] kkbeta; // nl_1 - delete [] lll; // nl_2 - - delete [] rho_at;// psrhoatom_1 - delete [] rho_atc; - - delete [] nn; - delete [] jjj; - delete [] jchi; -} - -int Pseudopot_upf::init_pseudo_reader(const string &fn) -{ - TITLE("Pseudopot_upf","init"); - // First check if this pseudo-potential has spin-orbit information - ifstream ifs(fn.c_str(), ios::in); - - // can't find the file. - if (!ifs) - { - return 1; - } - - if(global_pseudo_type=="auto") //zws - { - set_pseudo_type(fn); - } - - // read in the .UPF type of pseudopotentials - if(global_pseudo_type=="upf") - { - int info = read_pseudo_upf(ifs); - return info; - } - // read in the .vwr type of pseudopotentials - else if(global_pseudo_type=="vwr") - { - int info = read_pseudo_vwr(ifs); - return info; - } - else if(global_pseudo_type=="upf201") - { - int info = read_pseudo_upf201(ifs); - return info; - } - - return 0; -} - - -//---------------------------------------------------------- -// setting the type of the pseudopotential file -//---------------------------------------------------------- -int Pseudopot_upf::set_pseudo_type(const string &fn) //zws add -{ - ifstream pptype_ifs(fn.c_str(), ios::in); - string dummy; - string strversion; - - if (pptype_ifs.good()) - { - getline(pptype_ifs,dummy); - - stringstream wdsstream(dummy); - getline(wdsstream,strversion,'"'); - getline(wdsstream,strversion,'"'); - - if ( trim(strversion) == "2.0.1" ) - { - global_pseudo_type = "upf201"; - } - else - { - global_pseudo_type = "upf"; - } - } - return 0; -} - -string& Pseudopot_upf::trim(string &in_str) -{ - static const string deltri = " \t" ; // delete tab or space - string::size_type position = in_str.find_first_of(deltri, position); - if (position == string::npos) - { - return in_str; - } - return trim(in_str.erase(position, 1) ); -} - -string Pseudopot_upf::trimend(string &in_str) -{ - const string &deltri =" \t" ; - string::size_type position = in_str.find_last_not_of(deltri)+1; - string tmpstr=in_str.erase(position); - return tmpstr.erase(0,tmpstr.find_first_not_of(deltri)); -} //zws - - -int Pseudopot_upf::average_p(void) -{ - int error = 0; - if(!this->has_so && LSPINORB) - { - error++; - cout<<"warning_quit! no soc upf used for lspinorb calculation, error!"<has_so || LSPINORB) - { - return error; - } - - int new_nbeta = 0; //calculate the new nbeta - for(int nb=0; nb< this->nbeta; nb++) - { - new_nbeta++; - if(this->lll[nb] != 0 && abs(this->jjj[nb] - this->lll[nb] - 0.5) < 1e-6) //two J = l +- 0.5 average to one - { - new_nbeta--; - } - } - - this->nbeta = new_nbeta; - matrix dion_new; - dion_new.create(this->nbeta, this->nbeta); - - int old_nbeta=-1; - for(int nb=0; nbnbeta; nb++) - { - old_nbeta++; - int l = this->lll[old_nbeta]; - int ind=0, ind1=0; - if(l != 0) - { - if(abs(this->jjj[old_nbeta] - this->lll[old_nbeta] + 0.5) < 1e-6) - { - if(abs(this->jjj[old_nbeta+1]-this->lll[old_nbeta+1]-0.5)>1e-6) - WARNING_QUIT("average_p", "error beta function 1 !"); - ind = old_nbeta +1; - ind1 = old_nbeta; - } - else - { - if(abs(this->jjj[old_nbeta+1]-this->lll[old_nbeta+1]+0.5)>1e-6) - WARNING_QUIT("average_p", "error beta function 2 !"); - ind = old_nbeta; - ind1 = old_nbeta +1; - } - double vion1 = ((l+1.0) * this->dion(ind,ind) + l * this->dion(ind1,ind1)) / (2.0*l+1.0); - //average beta (betar) - for(int ir = 0; irmesh;ir++) - { - this->beta(nb, ir) = 1.0 / (2.0 * l + 1.0) * - ( (l + 1.0) * sqrt(this->dion(ind,ind) / vion1) * - this->beta(ind, ir) + - l * sqrt(this->dion(ind1,ind1) / vion1) * - this->beta(ind1, ir) ) ; - } - //average the dion matrix - this->dion(nb, nb) = vion1; - old_nbeta++; - } - else - { - for(int ir = 0; irmesh;ir++) - this->beta(nb, ir) = this->beta(old_nbeta, ir); - this->dion(nb, nb) = this->dion(old_nbeta, old_nbeta); - } - this->lll[nb] = this->lll[old_nbeta]; //reset the lll index, ignore jjj index - } - - //store the old dion and then recreate dion - for(int i=0;inbeta; i++) - { - for(int j=0;jnbeta;j++) - { - dion_new(i,j) = this->dion(i,j); - } - } - - this->dion = dion_new; -// this->dion.create(this->nbeta, this->nbeta); -// for(int i=0;inbeta; i++) -// for(int j=0;jnbeta;j++) -// this->dion(i,j) = dion_new(i,j); - - int new_nwfc = 0; - for(int nb=0; nbnwfc; nb++) - { - new_nwfc++; - if(this->lchi[nb] != 0 && abs(this->jchi[nb] - this->lchi[nb] - 0.5)<1e-6) - { - new_nwfc--; - } - } - - this->nwfc = new_nwfc; - int old_nwfc=0; - for(int nb=0; nbnwfc; nb++) - { - old_nwfc++; - int l = this->lchi[old_nwfc]; - int ind=0, ind1=0; - if(l!=0) - { - if(abs(this->jchi[old_nwfc] - this->lchi[old_nwfc] + 0.5) < 1e-6) - { - if(abs(this->jchi[old_nwfc+1]-this->lchi[old_nwfc+1]-0.5)>1e-6) - {error++; cout<<"warning_quit! error chi function 1 !"<jchi[old_nwfc+1]-this->lchi[old_nwfc+1]+0.5)>1e-6) - {error++; cout<<"warning_quit! error chi function 2 !"<mesh;ir++) - { - this->chi(nb, ir) = 1.0 / (2.0 * l + 1.0) * - ( (l+1.0)*this->chi(ind,ir) + (l*this->chi(ind1,ir)) ); - old_nwfc++; - } - } - else{ - for(int ir = 0; irmesh;ir++) - this->chi(nb, ir) = this->chi(old_nwfc, ir); - } - this->lchi[nb] = this->lchi[old_nwfc]; //reset lchi index - } - this->has_so = 0; - return error; -} - -// Peize Lin add for bsse 2021.04.07 -void Pseudopot_upf::set_empty_element(void) -{ - this->zp = 0; - for(int ir=0; irvloc[ir] = 0; - } - for(int i=0; idion(i,j) = 0; - } - } - for(int ir=0; irrho_at[ir] = 0; - } - return; -} diff --git a/ABACUS.develop/source/src_io/read_pp_upf100.cpp b/ABACUS.develop/source/src_io/read_pp_upf100.cpp deleted file mode 100644 index 68a76fa9f6..0000000000 --- a/ABACUS.develop/source/src_io/read_pp_upf100.cpp +++ /dev/null @@ -1,482 +0,0 @@ -#include "read_pp.h" - -// read pseudopot_upf potential "upf" in the Unified -// Pseudopot_upfpotential Format -int Pseudopot_upf::read_pseudo_upf(ifstream &ifs) -{ - string dummy; - int ierr = 0; - this->has_so = false; - - //addinfo_loop - ifs.rdstate(); - - while (ifs.good()) - { - ifs >> dummy; - if(dummy=="") - { - ierr = 1; - break; - } - ifs.rdstate(); - } - - if (ierr == 1) - { - has_so = true; - } - - // Search for Header - // This version doesn't use the new routine SCAN_BEGIN - // because this search must set extra flags for - // compatibility with other pp format reading - - ierr = 0; - - ifs.clear(); - ifs.seekg(0); - ifs.rdstate(); - - // header_loop: - while (ifs.good()) - { - ifs >> dummy; - if(dummy=="") - { - ierr = 1; - //--------------------- - // call member function - //--------------------- - read_pseudo_header(ifs); - SCAN_END(ifs, ""); - break; - } - } - - if (ierr == 0) - { - // 2: something in pseudopotential file not match. - return 2; - } - - // Search for mesh information - if ( SCAN_BEGIN(ifs, "") ) - { - //--------------------- - // call member function - //--------------------- - read_pseudo_mesh(ifs); - SCAN_END(ifs, ""); - } - - // If present, search for nlcc - if (this->nlcc) - { - SCAN_BEGIN(ifs, ""); - //--------------------- - // call member function - //--------------------- - read_pseudo_nlcc(ifs); - SCAN_END(ifs, ""); - } - - // Search for Local potential - SCAN_BEGIN(ifs, ""); - //--------------------- - // call member function - //--------------------- - read_pseudo_local(ifs); - SCAN_END(ifs, ""); - - // Search for Nonlocal potential - SCAN_BEGIN(ifs, ""); - //--------------------- - // call member function - //--------------------- - read_pseudo_nl(ifs); - SCAN_END(ifs, ""); - - // Search for atomic wavefunctions - SCAN_BEGIN(ifs, ""); - //--------------------- - // call member function - //--------------------- - read_pseudo_pswfc(ifs); - SCAN_END(ifs, ""); - - // Search for atomic charge - SCAN_BEGIN(ifs, ""); - //--------------------- - // call member function - //--------------------- - read_pseudo_rhoatom(ifs); - SCAN_END(ifs, ""); - - // Search for add_info - if (has_so) - { - SCAN_BEGIN (ifs,"");//added by zhengdy-soc - //--------------------- - // call member function - //--------------------- - read_pseudo_so (ifs); - SCAN_END (ifs,""); - } - - ifs.clear(); - ifs.seekg(0); - - // return 0: read in sucessfully. - return 0; -}// end subroutine read_pseudopot_upf - - -void Pseudopot_upf::read_pseudo_header(ifstream &ifs) -{ - READ_VALUE(ifs, this->nv);// Version number - READ_VALUE(ifs, this->psd);// Element label - - // Type of pseudo : NC or US - READ_VALUE(ifs, this->pp_type); - if(pp_type=="US") - { - this->tvanp = true; - } - else if(pp_type=="NC") - { - this->tvanp = false; - } - else - { - // A bug here!!! can't quit together. - cout << " pp_type=" << pp_type << endl; - WARNING_QUIT("Pseudopot_upf::read_pseudo_header","unknown pseudo type"); - } - - // If use nlcc - string nlc; - READ_VALUE(ifs, nlc); - - if (nlc == "T") - { - this->nlcc = true; - } - else - { - this->nlcc = false; - } - - // mohan modify 2009-12-15 - ifs >> dft[0] >> dft[1] >> dft[2]; - READ_VALUE(ifs, this->dft[3]); - - // dft functional enforced to modify - // mohan add 2010-07-15 - if(DFT_FUNCTIONAL!="none") - { - /*xiaohui modify 2015-03-24 - dft[0] = DFT_FUNCTIONAL; - dft[1] = DFT_FUNCTIONAL; - dft[2] = DFT_FUNCTIONAL; - dft[3] = DFT_FUNCTIONAL; - xiaohui modify 2015-03-24*/ - - //xiaohui add 2015-03-23 - string dft_functional; - if(dft[1] == "PZ") - { - dft_functional = "lda"; - } - else if(dft[1] == "PW") - { - dft_functional = "pbe"; - } - - if(dft_functional != DFT_FUNCTIONAL) - { - functional_error = 1; - - cout << " dft_functional readin is: " << DFT_FUNCTIONAL << endl; - cout << " dft_functional in pseudopot file is: " << dft_functional << endl; - ofs_warning << " dft_functional readin is: " << DFT_FUNCTIONAL << endl; - ofs_warning << " dft_functional in pseudopot file is: " << dft_functional << endl; - //WARNING_QUIT("Pseudopot_upf::read_pseudo_header","input xc functional does not match that in pseudopot file"); - } - } - - READ_VALUE(ifs, this->zp); - READ_VALUE(ifs, this->etotps); - - ifs >> this->ecutwfc >> this->ecutrho; - ifs.ignore(75, '\n'); - - READ_VALUE(ifs, this->lmax); - READ_VALUE(ifs, this->mesh); - - ifs >> this->nwfc >> this->nbeta ; - ifs.ignore(75, '\n'); - ifs.ignore(75, '\n'); - - delete[] els; - delete[] lchi; - delete[] oc; - this->els = new string[nwfc]; - this->lchi = new int[nwfc]; - this->oc = new double[nwfc]; - - ZEROS(lchi, nwfc); // angular momentum of each orbital - ZEROS(oc, nwfc);//occupation of each orbital - - for(int i=0;i> els[i] >> this->lchi[i] >> this->oc[i]; - } - return; -} - -void Pseudopot_upf::read_pseudo_mesh(ifstream &ifs) -{ - assert(mesh>0); - - delete[] r; - delete[] rab; - this->r = new double[mesh]; - this->rab = new double[mesh]; - ZEROS(r,mesh); - ZEROS(rab,mesh); - - int ir = 0; - - if( SCAN_BEGIN(ifs, "", false) ) - { - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->r[ir]; - } - SCAN_END(ifs, ""); - } - - if( SCAN_BEGIN(ifs, "", false) ) - { - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->rab[ir]; - } - SCAN_END(ifs, ""); - } - return; -} - -void Pseudopot_upf::read_pseudo_nlcc(ifstream &ifs) -{ - assert(mesh>0); - delete[] rho_atc; - this->rho_atc = new double[mesh]; - ZEROS(rho_atc, mesh); - for (int ir = 0;ir < mesh;ir++) - { - ifs >> this->rho_atc[ir]; - } - return; -} - -void Pseudopot_upf::read_pseudo_local(ifstream &ifs) -{ - assert(mesh>0); - delete[] vloc; - this->vloc = new double[mesh]; - ZEROS(vloc, mesh); - - for (int ir = 0;ir < mesh;ir++) - { - ifs >> this->vloc[ir]; - } - - - // for test -/* - ofstream ofs("vloc_UPF.dat"); - for(int ir=0; irkkbeta = new int[1]; - this->lll = new int[1]; - this->beta.create(1, 1); - this->dion.create(1, 1); - return; - } - else - { - delete[] kkbeta; - delete[] lll; - this->kkbeta = new int[nbeta]; - this->lll = new int[nbeta]; - this->beta.create(nbeta , mesh); - this->dion.create(nbeta , nbeta); - - for(int i=0;i", false); - ifs >> idum; - READ_VALUE(ifs, this->lll[i]);// nl_1 - READ_VALUE(ifs, this->kkbeta[i]);// nl_2 - // number of mesh points for projectors - - for (ir=0;ir> this->beta(i, ir);// nl_3 - - // --------- FOR TEST --------- - // mohan test bug - if(i>2) - { - beta(i,ir) = 0.0; - } - // --------- FOR TEST --------- - } - SCAN_END(ifs, ""); - } - - // DIJ - SCAN_BEGIN(ifs, "", false); - READ_VALUE(ifs, this->nd);//nl_4 - for (int i=0; ind; i++) - { - double swap; - ifs >> nb >> mb >> swap; - nb--; - mb--; - assert( nb >= 0); // mohan add 2011-03-10 - assert( mb >= 0); - this->dion(mb, nb) = swap;// nl_5 - this->dion(nb, mb) = swap; - } - SCAN_END(ifs, ""); - - // QIJ - if (tvanp) - { - WARNING_QUIT("read_pseudo_nl","Ultra Soft Pseudopotential not available yet."); - } - else // not tvanp - { - } - } - return; -} - -void Pseudopot_upf::read_pseudo_pswfc(ifstream &ifs) -{ - this->chi.create(this->nwfc, this->mesh); - for (int i=0;i> OrbitalName >> BelongToL >> occupation >> dummy; - for (int ir = 0;ir < mesh;ir++) - { - ifs >> this->chi(i, ir); - } - } - return; -} - -void Pseudopot_upf::read_pseudo_rhoatom(ifstream &ifs) -{ - delete[] rho_at; - this->rho_at = new double[mesh]; - ZEROS(rho_at, mesh); - for (int ir = 0;ir < mesh;ir++) - { - ifs >> this->rho_at[ir]; - } - return; -} - -void Pseudopot_upf::read_pseudo_so(ifstream &ifs) -{ - //read soc info from upf, added by zhengdy-soc - if(!this->has_so) return; - delete[] nn; - delete[] jchi; - delete[] jjj; - this->nn = new int[nwfc]; - this->jchi = new double[nwfc]; - this->jjj = new double[nbeta]; - ZEROS(nn,nwfc); - ZEROS(jchi,nwfc); - ZEROS(jjj,nbeta); - //RELWFC - for(int nw=0;nw< nwfc;nw++) - { - ifs >> this->els[nw] >>this->nn[nw] >> this->lchi[nw] >> this->jchi[nw] >> this->oc[nw]; - if(this->lchi[nw]-this->jchi[nw]-0.5>1e-7 && this->lchi[nw]-this->jchi[nw]-0.5<1e-7) - { - cout<<"Ignore ADDINFO section"<has_so = 0; - } - } - //RELBETA - for(int nb = 0;nb < nbeta;nb++) - { - ifs >> this->lll[nb] >> this->jjj[nb]; - if(this->lll[nb]-this->jjj[nb]-0.5>1e-7 && this->lll[nb]-this->jjj[nb]-0.5<1e-7) - { - cout<<"Ignore ADDINFO section"<has_so = 0; - } - } - return; -} - - -void Pseudopot_upf::print_pseudo_upf(ofstream &ofs) -{ - TITLE("Pseudopot_upf","print_pseudo_upf"); - ofs << " ==== read_pseudo_upf === " << endl; - - // print header - ofs << " has_so: " << has_so << endl; - ofs << " Version number : " << nv << endl; - ofs << " Element label : " << psd << endl; - ofs << " pp_type: " << pp_type << endl; - ofs << " tvanp: " << tvanp << endl; - ofs << " nlcc: " << nlcc << endl; - ofs << " dft: " << dft[0] << " " << dft[1] << " " << dft[2] << " " << dft[3] << endl; - ofs << " zp: " << zp << endl; - ofs << " etotps: " << etotps << endl; - ofs << " ecutwfc: " << ecutwfc << endl; - ofs << " ecutrho: " << ecutrho << endl; - ofs << " lmax: " << lmax << endl; - ofs << " mesh: " << mesh << endl; - ofs << " nwfc: " << nwfc << endl; - ofs << " nbeta: " << nbeta << endl; - for(int i=0; i> dummy; - // We start from PP_Header - if(dummy=="psd,'"'); - getline(wdsstream,this->psd,'"'); - - ifs >> word; // pseudo_type - if(word == "pseudo_type=\"") - { - ifs >> word; - get_char(word); - this->pp_type = word.substr(0,Number[0]); - } - else - { - get_char(word); - this->pp_type = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - } - - if(pp_type!="NC") - { - WARNING_QUIT("Pseudopot_upf::read_pseudo_header","unknown pseudo type"); - } - - READ_VALUE(ifs, word); // relativistic - READ_VALUE(ifs, word); // is_ultrasoft - if ( word.find("\"T\"") < word.length() ) // zws add 20160108 - { - cout << "\n WARNING: ULTRASOFT PSEUDOPOTENTIAL IS NOT SUPPORTED !!! \n" << endl; - } - READ_VALUE(ifs, word); // is_paw - if ( word.find("\"T\"") < word.length() ) - { - cout << "\n WARNING: PAW PSEUDOPOTENTIAL IS NOT SUPPORTED !!! \n" << endl; - } - - READ_VALUE(ifs, word); // is_coulomb - ifs >> word; // has_so - string so; - - if(word == "has_so=\"") - { - ifs >> word; - get_char(word); - so = word.substr(0,Number[0]); - } - else - { - get_char(word); - so = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - } - - if (so == "T") - { - this->has_so = true; - } - else - { - this->has_so = false; - } - - READ_VALUE(ifs, word); // has_wfc - READ_VALUE(ifs, word); // has_gipaw - - string nlc; - //char p[13] = "paw_as_gipaw"; - ifs >> word; // paw_as_gipaw? - //cout << "word.substr(0,30) = " << word.substr(0,30) << "."<< endl; - if( word.substr(0,13) == "paw_as_gipaw" ) - { - ONCVPSP = 0; - ifs >> word; // core_correction - if(word == "core_correction=\"") - { - ifs >> word; - get_char(word); - nlc = word.substr(0,Number[0]); - } - else - { - get_char(word); - nlc = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - } - - } - else - { - ONCVPSP = 1; // Generated using ONCVPSP code by D. R. Hamann, SG15 DOJO - if(word == "core_correction=\"") - { - ifs >> word; - get_char(word); - nlc = word.substr(0,Number[0]); - } - else - { - get_char(word); - nlc = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - } - } - - //cout << "nlc = " << nlc << endl; - - if (nlc == "T") - { - this->nlcc = true; - } - else - { - this->nlcc = false; - } - - READ_VALUE(ifs, word); // functional - //cout << "word = " << word << endl; - // this->dft[0]="SLA"; - // this->dft[1]="PZ"; - // this->dft[2]="NOGX"; - // this->dft[3]="NOGC"; - - string funcstr; //{zws 01-06-16 - wdsstream.str(""); - wdsstream.clear(); - wdsstream << word; - for ( int idft = 0; idft < 2; idft++) - { - getline(wdsstream,funcstr,'"'); - } - wdsstream.str(""); - wdsstream.clear(); - wdsstream << funcstr; - - for( int idft = 0; idft < 4; idft++ ) - { - getline(wdsstream,dft[idft],'-'); - } - - do - { - getline(ifs, word); - //cout << "word = " << word << endl; - word.erase(0,word.find_first_not_of(" ") ); - word.erase(word.find_last_not_of(" ")+1 ); - //word = trim(word); - //cout << "trim(word) = " << word << endl; - get_char(word); - //cout << " Number = " << Number[0] << ", " << Number[1] << endl; - //cout << word.substr(0,Number[0]) << "__" << word.substr(Number[0]+1, Number[1]-Number[0]-1) << endl; - dummy = word.substr(0,Number[0]) ; - //cout << " dummy = " << dummy << endl; - if( dummy == "z_valence=" ) - { - this->zp = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - else if ( dummy == "total_psenergy=" ) - { - this->etotps = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - else if ( dummy == "rho_cutoff=" ) - { - } - else if ( dummy == "wfc_cutoff=" ) - { - } - else if ( dummy == "l_max=" ) - { - this->lmax = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - else if ( dummy == "mesh_size=" ) - { - this->mesh = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - else if ( dummy == "number_of_wfc=" ) - { - this->nwfc = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - else if ( dummy == "number_of_proj=" ) - { - this->nbeta = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - //break; - - }while( word.substr(word.length()-1, 1) !=">" ); - //cout << "word.substr(word.length()-1, 1)=" << word.substr(word.length()-1, 1) << endl; - //exit(0); - - - //ifs >> word; // zp - ////cout << "word = " << word << endl; - //{ - // if(word == "z_valence=\"") - // { - // ifs >> word; - // get_char(word); - // this->zp = atoi(word.substr(0,Number[0]).c_str()); - // } - // else - // { - // get_char(word); - // this->zp = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - // } - // //cout << "zp = " << this->zp << endl; - //} - - //ifs >> word; // total_psenergy - //{ - // if(word == "total_psenergy=\"") - // { - // ifs >> word; - // get_char(word); - // this->etotps = atof(word.substr(0,Number[0]).c_str()); - // } - // else - // { - // get_char(word); - // this->etotps = atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - // } - // //cout << "etotps = " << this->etotps << endl; - //} - ////cout << " word (total_psenergy) = " << word << endl; - - - //if(ONCVPSP == 0) //zws modify 20160108 - //{ - // READ_VALUE(ifs, word); // wfc_cutoff - // //cout << "word = " << word << endl; - //} - //READ_VALUE(ifs, word); // rho_cutoff - //cout << "word (cutoff) = " << word << endl; - - - //ifs >> word; // lmax - ////cout << "word (lmax) = " << word << endl; - //{ - // if(word == "l_max=\"") - // { - // ifs >> word; - // get_char(word); - // this->lmax = atoi(word.substr(0,Number[0]).c_str()); - // } - // else - // { - // get_char(word); - // this->lmax = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - // } - - //} - - ////cout << "lmax = " << this->lmax << endl; - - //if(ONCVPSP == 0) - //{ - // READ_VALUE(ifs, word); // l_max_rho - //} - - //READ_VALUE(ifs, word); // l_local - - //ifs >> word; // mesh_size - ////cout << "word (mesh) = " << word << endl; - //{ - // if(word == "mesh_size=\"") - // { - // ifs >> word; - // get_char(word); - // this->mesh = atoi(word.substr(0,Number[0]).c_str()); - // } - // else - // { - // get_char(word); - // this->mesh = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - // } - // //cout << "mesh = " << this->mesh << endl; - //} - - - - //ifs >> word; // number_of_wfc - ////cout << "word = " << word << endl; - //{ - // if(word == "number_of_wfc=\"") - // { - // ifs >> word; - // get_char(word); - // this->nwfc = atoi(word.substr(0,Number[0]).c_str()); - - // } - // else - // { - // get_char(word); - // this->nwfc = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - // } - // //cout << "nwfc = " << this->nwfc << endl; - //} - // - //ifs >> word; // number_of_proj - ////cout << "word = " << word << endl; - //{ - // if(word == "number_of_proj=\"") - // { - // ifs >> word; - // get_char(word); - // this->nbeta = atoi(word.substr(0,Number[0]).c_str()); - - // } - // else - // { - // get_char(word); - // this->nbeta = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - // } - // //cout << "nbeta = " << this->nbeta << endl; - //} - - - // READ Mesh - if(ONCVPSP == 0) - { - SCAN_BEGIN(ifs, ""); - } - - assert(mesh>0); - if(ONCVPSP == 0) - { - ifs >> word; // dx - ifs >> word; // mesh - ifs >> word; // xmin - ifs >> word; // rmax - ifs >> word; // zmesh - } - - SCAN_BEGIN(ifs, "> rmesh0; - // if ( abs(rmesh0) < 1.0e-15 ) - // { - // mesh -= 1; - // nmeshdel += 1; - // } - // cout << " mesh =" << mesh << endl; - // if (mesh%2 == 0) - // { - // mesh -= 1; - // nmeshdel += 1; - // } //}zws add 20160108 - // cout << " nmeshdel =" << nmeshdel << endl; - - - delete[] r; - delete[] rab; - this->r = new double[mesh]; - this->rab = new double[mesh]; - ZEROS(r,mesh); - ZEROS(rab,mesh); - - - // if (nmeshdel == 0) //{zws add160108 delete160328 - // { - // this->r[0] = rmesh0; - // for (ir = 1;ir < mesh;ir++) - // { - // ifs >> this->r[ir]; - // } - // } - // else - // { - // for ( int idel=0; idel < nmeshdel-1; idel++) - // { - // cout << "skip " << nmeshdel << "grid point(s) in PP mesh" << endl; - // double tmpdel; - // ifs >> tmpdel; - // } - // for (ir = 0;ir < mesh;ir++) - // { - // ifs >> this->r[ir]; - // } - // } //}zws 20160108 - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->r[ir]; - } - SCAN_END(ifs, ""); - - SCAN_BEGIN(ifs, "> tmpdel; - // } //}zws add 20160108 - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->rab[ir]; - } - SCAN_END(ifs, ""); - SCAN_END(ifs, ""); - - // READ NLCC - if (this->nlcc) - { - SCAN_BEGIN(ifs, "0); - delete[] rho_atc; - this->rho_atc = new double[mesh]; - ZEROS(rho_atc, mesh); - - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->rho_atc[ir]; - } - SCAN_END(ifs, ""); - - } - - // READ VLOCAL - SCAN_BEGIN(ifs, "0); - delete[] vloc; - this->vloc = new double[mesh]; - ZEROS(vloc, mesh); - - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->vloc[ir]; - } - - SCAN_END(ifs, ""); - - // READ NONLOCAL - SCAN_BEGIN(ifs, ""); - - delete[] kkbeta; - delete[] lll; - this->kkbeta = new int[nbeta]; - this->lll = new int[nbeta]; - this->beta.create(nbeta , mesh); - this->dion.create(nbeta , nbeta); - - for(i=0;i> word; //number - ifs >> word; //type - if(word == "type=\"") - { - ifs >> word; - } - ifs >> word; //size - if(word == "size=\"") - { - ifs >> word; - } - - ifs >> word; //columns - if(word == "columns=\"") - { - ifs >> word; - } - - ifs >> word; //index - { - if(word == "index=\"") - { - ifs >> word; - get_char(word); - //idum = atoi(word.substr(0,Number[0]).c_str()); - } - else - { - get_char(word); - //idum = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - //cout << "idum = " << idum << endl; - } - - if(ONCVPSP == 0) - { - ifs >> word; //label - } - - ifs >> word; //angular_momentum - if(word == "angular_momentum=\"") - { - ifs >> word; - get_char(word); - this->lll[i] = atoi(word.substr(0,Number[0]).c_str()); - - } - else - { - get_char(word); - this->lll[i] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - - ifs >> word; //cutoff_radius_index - if(word == "cutoff_radius_index=\"") - { - ifs >> word; - get_char(word); - this->kkbeta[i] = atoi(word.substr(0,Number[0]).c_str()); - - } - else - { - get_char(word); - this->kkbeta[i] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - //cout << "kkbeta[i] = " << this->kkbeta[i] << endl; - - if(ONCVPSP ==0) - { - ifs >> word; //cutoff_radius - ifs >> word; //ultrasoft_cutoff_radius - } - else - { - READ_VALUE(ifs, word); // cutoff_radius - } - - for (ir=0;ir> this->beta(i, ir); - - } - - ifs >> word; //number - - } - - // READ DIJ - SCAN_BEGIN(ifs, "nd = nbeta * nbeta; - for(i=0;i> dion(i,j); - if ( i != j && dion(i,j) != 0.0 ) - { - cout << " error: for i != j, Dij of Pseudopotential must be 0.0 " << endl; - exit(1); - } - } - } - SCAN_END(ifs, ""); - - SCAN_END(ifs, ""); - - // READ PSWFC - SCAN_BEGIN(ifs, ""); - - delete[] els; - delete[] lchi; - delete[] oc; - this->els = new string[nwfc]; - this->lchi = new int[nwfc]; - this->oc = new double[nwfc]; - ZEROS(lchi, nwfc); // angular momentum of each orbital - ZEROS(oc, nwfc);//occupation of each orbital - - this->chi.create(this->nwfc, this->mesh); - for (i=0;i> word; // number - ifs >> word; // type - ifs >> word; // size - { - if(word == "size=\"") - { - ifs >> word; - word = "\"" + word ; - } - } - ifs >> word; // columns - ifs >> word; // index - ifs >> word; // occupation - { - if(word == "occupation=\"") - { - ifs >> word; - word = "\"" + word ; - } - get_char(word); - oc[i] = atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - - ifs >> word; // pseudo_energy - if(word == "pseudo_energy=\"") - { - ifs >> word; - word = "\"" + word ; - } - get_char(word); - - ifs >> word; // label - if(word == "label=\"") - { - ifs >> word; - word = "\"" + word ; - } - get_char(word); - els[i] = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - - ifs >> word; // l - if(word == "l=\"") - { - ifs >> word; - word = "\"" + word ; - } - get_char(word); - lchi[i] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - //cout << " lchi[i] = " << lchi[i] << endl; - - ifs >> word; // > - if ( word != ">" ) - { - cout << " error: bad end while reading CHI" << i << " of PSWFC" << endl; - exit(1); - } - - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->chi(i, ir); - } - ifs >> word; // number - } - - SCAN_END(ifs, ""); - - // READ RHOATOM - SCAN_BEGIN(ifs, "rho_at = new double[mesh]; - ZEROS(rho_at, mesh); - - for (ir = 0;ir < mesh;ir++) - { - ifs >> this->rho_at[ir]; - } - SCAN_END(ifs, ""); - - SCAN_BEGIN(ifs, ""); - //added by zhengdy-soc - delete[] this->jchi; - delete[] this->jjj; - delete[] this->nn; - this->jchi = new double [nwfc]; - this->jjj = new double [nbeta]; - this->nn = new int [nwfc]; - ZEROS(jchi,nwfc); - ZEROS(jjj,nbeta); - ZEROS(nn,nwfc); - - for(int round=0;round<2;round++) - { - ifs>>word; - if(word==">word; //RELBETA - ifs>>word; //index - ifs>>word; //lll - get_char(word); - this->lll[nb] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - ifs>>word; //jjj - get_char(word); - this->jjj[nb] = atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - } - } - else if(word==">word; //RELWFC - ifs>>word; //index - ifs>>word; //els - get_char(word); - this->els[nw]= word.substr(Number[0]+1,(Number[1]-Number[0]-1)); - ifs>>word; //nn - get_char(word); - this->nn[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - ifs>>word; //lchi - get_char(word); - this->lchi[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - ifs>>word; //jchi - get_char(word); - this->jchi[nw]= atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - ifs>>word; //oc - get_char(word); - this->oc[nw]= atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - - } - } - else - { - for(int nw = 0;nw>word;//RELWFC - ifs>>word; //index - ifs>>word; //lchi - get_char(word); - this->lchi[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - ifs>>word; //jchi - get_char(word); - this->jchi[nw]= atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - ifs>>word; - get_char(word); - this->nn[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); - - } - } - } - else if(round==0) - { - this->has_so = 0; - // cout<<"ignore SPIN_ORB part!"<"); - - if (mesh%2 == 0) - { - mesh -= 1; - } - - SCAN_END(ifs, ""); - break; - } - } - return 0; -} - - -void Pseudopot_upf::get_char( string ss) -{ - int i, q; - //char b[1]; //LiuXh 20171109 - char b='\"'; //LiuXh 20171109 - q =0; - //strcpy(b,"\""); //LiuXh 20171109 - - for(i=0;i<200;i++) - { - //if(ss[i]== b[0]) //LiuXh 20171109 - if(ss[i]== b) //LiuXh 20171109 - { - Number[q] = i; - q++; - } - - } - - return; -} diff --git a/ABACUS.develop/source/src_io/read_pp_vwr.cpp b/ABACUS.develop/source/src_io/read_pp_vwr.cpp deleted file mode 100644 index af60c4a5d0..0000000000 --- a/ABACUS.develop/source/src_io/read_pp_vwr.cpp +++ /dev/null @@ -1,407 +0,0 @@ -#include "read_pp.h" - -//---------------------------------------------------------- -// This code is used to read in vwr pseudopotential format, -// Now we only use LDA, so if PBE or other functionals are used, -// one needs to change the following code. The vwr format -// needs we to generate NL projectors by ourself. -// One way to check this is correct -// is to use opium to generate .ncpp pseudopotential first, -// which contains the same informaiton in vwr, then we had -// both UPF format from upftools in Quantum Espresso and -// we can write a short code to transform ncpp to vwr. -// Then compare the two results. -// mohan 2013-05-25 -//----------------------------------------------------------- -int Pseudopot_upf::read_pseudo_vwr(ifstream &ifs) -{ - ofs_running << " -------------------------------------------------" << endl; - cout << " READ IN VWR TYPE PSEUDOPOTENTIALS." << endl; - ofs_running << " Read in vwr type pseudopotentials " << endl; - - - // -------------------------------------- - // (1) read in data - // -------------------------------------- - this->dft[0]="SLA"; - this->dft[1]="PZ"; - this->dft[2]="NOGX"; - this->dft[3]="NOGC"; - this->pp_type="NC"; - this->tvanp=false; - ofs_running << " Always use PZ-LDA by now." << endl; - - - // (1) read in mesh - string value; - int length=0; - ifs >> value; length = value.find(","); value.erase(length,1); - mesh = std::atoi( value.c_str() ); - //the mesh should be odd, which is forced in Simpson integration - if(mesh%2==0) - { - mesh=mesh-1; - ofs_running << " Mesh number - 1, we need odd number, \n this may affect some polar atomic orbitals." << endl; - } - ofs_running << setw(15) << "MESH" << setw(15) << mesh << endl; - // (2) read in nlcc: nonlinear core correction - ifs >> value; length = value.find(","); value.erase(length,1); - nlcc = std::atoi( value.c_str() ); - ofs_running << setw(15) << "NLCC" << setw(15) << nlcc << endl; - // (3) iatom : index for atom - ifs >> value; length = value.find(","); value.erase(length,1); - psd = value; - ofs_running << setw(15) << "ATOM" << setw(15) << psd << endl; - // (4) valence electron number - ifs >> value; length = value.find(","); value.erase(length,1); - zp = std::atoi( value.c_str() ); - ofs_running << setw(15) << "Z(VALENCE)" << setw(15) << zp << endl; - // (5) spd_loc, which local pseudopotential should I choose - ifs >> value; length = value.find(","); value.erase(length,1); - spd_loc = std::atoi( value.c_str() ); - ofs_running << setw(15) << "LOC(spd)" << setw(15) << spd_loc << endl; - // (6) read in the occupations - double* tmp_oc = new double[3]; - ifs >> value; length = value.find(","); value.erase(length,1); - tmp_oc[0]= std::atoi( value.c_str() ); - ifs >> value; length = value.find(","); value.erase(length,1); - tmp_oc[1]= std::atoi( value.c_str() ); - ifs >> value; length = value.find(","); value.erase(length,1); - tmp_oc[2]= std::atoi( value.c_str() ); - ofs_running << setw(15) << "OCCUPATION" << setw(15) << tmp_oc[0] - << setw(15) << tmp_oc[1] << setw(15) << tmp_oc[2] << endl; - // (7) spin orbital - ifs >> has_so; - - - // label to count the projector or atomic wave functions - getline(ifs,value); - int iref_s, iref_p, iref_d; - ifs >> iref_s >> iref_p >> iref_d; - ofs_running << setw(15) << "Vnl_USED" << setw(15) << iref_s - << setw(15) << iref_p << setw(15) << iref_d << endl; - if(spd_loc==1) iref_s=0; - else if(spd_loc==2) iref_p=0; - else if(spd_loc==3) iref_d=0; - ifs >> iTB_s >> iTB_p >> iTB_d; - ofs_running << setw(15) << "Orb_USED" << setw(15) << iTB_s - << setw(15) << iTB_p << setw(15) << iTB_d << endl; - - - // calculate the number of wave functions - this->nwfc = 0; - if(iTB_s) ++nwfc; - if(iTB_p) ++nwfc; - if(iTB_d) ++nwfc; - ofs_running << setw(15) << "NWFC" << setw(15) << nwfc << endl; - // allocate occupation number array for wave functions - delete[] this->oc; - delete[] els; - this->oc = new double[nwfc]; - els = new string[nwfc]; - // set the value of occupations - delete[] lchi; - lchi = new int[nwfc]; - int iwfc=0; - if(iTB_s){oc[iwfc]=tmp_oc[0];lchi[iwfc]=0;els[iwfc]="S";++iwfc;} - if(iTB_p){oc[iwfc]=tmp_oc[1];lchi[iwfc]=1;els[iwfc]="P";++iwfc;} - if(iTB_d){oc[iwfc]=tmp_oc[2];lchi[iwfc]=2;els[iwfc]="D";++iwfc;} - delete[] tmp_oc; - getline(ifs,value); - - - // global variables that will be used - // in other classes. - delete[] r; - delete[] rab; - delete[] vloc; - this->r = new double[mesh]; - this->rab = new double[mesh]; - this->vloc = new double[mesh]; - ZEROS(r,mesh); - ZEROS(rab,mesh); - ZEROS(vloc,mesh); - delete[] rho_at; - delete[] rho_atc; - rho_at = new double[mesh]; - rho_atc = new double[mesh]; - ZEROS(rho_at, mesh); - ZEROS(rho_atc, mesh); - // local variables in this function - this->vs = new double[mesh]; - this->vp = new double[mesh]; - this->vd = new double[mesh]; - this->ws = new double[mesh]; - this->wp = new double[mesh]; - this->wd = new double[mesh]; - ZEROS(vs,mesh); - ZEROS(vp,mesh); - ZEROS(vd,mesh); - ZEROS(ws,mesh); - ZEROS(wp,mesh); - ZEROS(wd,mesh); - string line; - if(spd_loc>0 && nlcc==0) - { - for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] - >> ws[ir] >> wp[ir] >> wd[ir]; - getline(ifs, line); - } - } - else if(spd_loc==0 && nlcc==0) - { - for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] - >> ws[ir] >> wp[ir] >> wd[ir] >> vloc[ir]; - getline(ifs, line); - } - } - else if(spd_loc>0 && nlcc==1) - { - for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] - >> ws[ir] >> wp[ir] >> wd[ir] >> rho_atc[ir]; - getline(ifs, line); - } - } - else if(spd_loc==0 && nlcc==1) - { - for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] - >> ws[ir] >> wp[ir] >> wd[ir] >> vloc[ir] >> rho_atc[ir]; - getline(ifs, line); - } - } - // Hartree to Rydberg - for(int ir=0; ir 0.2 && (iTB_s==1 || iref_s==1)) {return 3;} - if( abs(unitp-1.0) > 0.2 && (iTB_p==1 || iref_p==1)) {return 3;} - if( abs(unitd-1.0) > 0.2 && (iTB_d==1 || iref_d==1)) {return 3;} - - - // calculate the phi*r*sqrt(4pi) - this->chi.create(nwfc,mesh); - for(int ir=0; irnbeta = 0; - if(iref_s==1) ++nbeta; // add one s projector - if(iref_p==1) ++nbeta; // add one p projector - if(iref_d==1) ++nbeta; // add one p projector - ofs_running << setw(15) << "NPROJ" << setw(15) << nbeta << endl; - this->nd = this->nbeta; - ofs_running << setw(15) << "N-Dij" << setw(15) << nd << endl; - // calculate the angular momentum for each beta - delete[] lll; - lll = new int[nbeta]; - int icount=0; - if(iref_s==1) {lll[icount]=0; ++icount;}// s projector - if(iref_p==1) {lll[icount]=1; ++icount;}// p projector - if(iref_d==1) {lll[icount]=2; ++icount;}// p projector - for(int i=0; i integration must have 4pi, - // this 4pi is also needed in < phi | phi > = 1 integration. - // However, this phi has sqrt(sphi) already because I - // found < phi | phi > = 1 directly. - ofs_running << " Projector index = " << ib+1 << ", L = " << lnow << endl; - for(int ir=2; ir=0.0) dion(ib,ib) = 1.0; - //!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - // suppose wave function have sqrt(4pi) already - //!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - coef=1.0/sqrt(abs(coef)); - ofs_running << setw(25) << "1/sqrt()" << setw(15) << coef << endl; - for(int ir=0; ir2) - { -// beta(ib,ir) *= 0.0; // for test, disable Non-local - } - // --------- FOR TEST --------- - } - - } - - // print out the projector. - /* - ofs_running << " Nonlocal projector : " << endl; - for(int ir=0; irpseudo_fn[i]; + //error = upf.read_pseudo_upf( pp_address ); xiaohui modify 2013-06-23 error = upf.init_pseudo_reader( pp_address ); //xiaohui add 2013-06-23 - - if(error==0) // mohan add 2021-04-16 - { - if(this->atoms[i].flag_empty_element) // Peize Lin add for bsse 2021.04.07 - { - upf.set_empty_element(); - } - //average pseudopotential if needed - error_ap = upf.average_p(); //added by zhengdy 2020-10-20 - } + //average pseudopotential if needed + error_ap = upf.average_p(); //added by zhengdy 2020-10-20 } #ifdef __MPI @@ -45,25 +48,23 @@ void UnitCell_pseudo::read_cell_pseudopots(const string &pp_dir) Parallel_Common::bcast_int(error_ap); #endif - if(error_ap) - { - WARNING_QUIT("UnitCell_pseudo::read_pseudopot","error when average the pseudopotential."); - } + if(error_ap) WARNING_QUIT("UnitCell_pseudo::read_pseudopot","error when average the pseudopotential."); if(error==1) { cout << " Pseudopotential directory now is : " << pp_address << endl; ofs_warning << " Pseudopotential directory now is : " << pp_address << endl; - WARNING_QUIT("read_pseudopot","Couldn't find pseudopotential file."); + WARNING_QUIT("UnitCell_pseudo::read_pseudopot","Couldn't find pseudopotential file."); } else if(error==2) { - WARNING_QUIT("read_pseudopot","Pseudopotential data do not match."); + WARNING_QUIT("UnitCell_pseudo::read_pseudopot","Something in pseudopotential not match."); } else if(error==3) { - WARNING_QUIT("read_pseudopot","Check the reference states in pseudopotential .vwr file.\n Also the norm of the read in pseudo wave functions\n explicitly please check S, P and D channels.\n If the norm of the wave function is \n unreasonable large (should be near 1.0), ABACUS would quit. \n The solution is to turn off the wave functions \n and the corresponding non-local projectors together\n in .vwr pseudopotential file."); + WARNING_QUIT("UnitCell_pseudo::read_pseudopot","Please check the reference states in pseudopotential .vwr file.\n Also the norm of the read in pseudo wave functions\n explicitly please check S, P and D channels.\n If the norm of the wave function is \n unreasonable large (should be near 1.0), ABACUS would quit. \n The solution is to turn off the wave functions \n and the corresponding non-local projectors together\n in .vwr pseudopotential file."); } +// OUT(ofs_running,"PP_ERRROR",error); //xiaohui add 2015-03-24 #ifdef __MPI @@ -78,7 +79,7 @@ void UnitCell_pseudo::read_cell_pseudopots(const string &pp_dir) if(MY_RANK==0) { // upf.print_pseudo_upf( ofs ); - atoms[i].set_pseudo_nc( upf ); + atoms[i].set_pseudo_us( upf ); ofs_running << "\n Read in pseudopotential file is " << pseudo_fn[i] << endl; OUT(ofs_running,"pseudopotential type",atoms[i].pp_type); diff --git a/ABACUS.develop/source/src_io/to_wannier90.cpp b/ABACUS.develop/source/src_io/to_wannier90.cpp index 9d9685cfdf..6601106b13 100644 --- a/ABACUS.develop/source/src_io/to_wannier90.cpp +++ b/ABACUS.develop/source/src_io/to_wannier90.cpp @@ -1,6 +1,6 @@ #include "to_wannier90.h" #include "../src_lcao/global_fp.h" // mohan add 2021-01-30, this module should be modified -#include "../src_global/math_integral.h" + toWannier90::toWannier90(int num_kpts, Matrix3 recip_lattice) @@ -1430,7 +1430,7 @@ void toWannier90::integral(const int meshr, const double *psir, const double *r, } double unit = 0.0; - Integral::Simpson_Integral(meshr, inner_part, rab, unit); + Mathzone::Simpson_Integral(meshr, inner_part, rab, unit); delete[] inner_part; double *aux = new double[meshr]; @@ -1445,7 +1445,7 @@ void toWannier90::integral(const int meshr, const double *psir, const double *r, } double vqint = 0.0; - Integral::Simpson_Integral(meshr, vchi, rab, vqint); + Mathzone::Simpson_Integral(meshr, vchi, rab, vqint); table[iq] = vqint * pref; } diff --git a/ABACUS.develop/source/src_io/unk_overlap_lcao.cpp b/ABACUS.develop/source/src_io/unk_overlap_lcao.cpp index f9ccb7432d..82e6c6b57e 100644 --- a/ABACUS.develop/source/src_io/unk_overlap_lcao.cpp +++ b/ABACUS.develop/source/src_io/unk_overlap_lcao.cpp @@ -69,7 +69,7 @@ void unkOverlap_lcao::init() ORB.get_dR(),// delta R, for making radial table ORB.get_dk()); // delta k, for integration in k space - MOT.init_Table_Spherical_Bessel (2, 3, Lmax_used, Lmax, Exx_Abfs::Lmax); + MOT.init_Table_Spherical_Bessel (2, 3, Lmax_used, Lmax); Ylm::set_coefficients (); diff --git a/ABACUS.develop/source/src_io/write_input.cpp b/ABACUS.develop/source/src_io/write_input.cpp index 5db6d49b03..c715edc478 100644 --- a/ABACUS.develop/source/src_io/write_input.cpp +++ b/ABACUS.develop/source/src_io/write_input.cpp @@ -32,6 +32,7 @@ void Input::Print(const string &fn)const OUTP(ofs,"nche_sto",nche_sto,"number of orders for Chebyshev expansion in stochastic DFT"); OUTP(ofs,"symmetry",symmetry,"turn symmetry on or off"); OUTP(ofs,"nelec",nelec,"input number of electrons"); + OUTP(ofs,"newdm",newDM,""); ofs << "\n#Parameters (2.PW)" << endl; OUTP(ofs,"ecutwfc",ecutwfc,"#energy cutoff for wave functions"); @@ -56,7 +57,6 @@ void Input::Print(const string &fn)const OUTP(ofs,"out_band",out_band,"output energy and band structure"); OUTP(ofs,"restart_save",restart_save,"print to disk every step for restart"); OUTP(ofs,"restart_load",restart_load,"restart from disk"); - OUTP(ofs,"read_file_dir",read_file_dir,"directory of files for reading"); OUTP(ofs,"nx",nx,"number of points along x axis for FFT grid"); OUTP(ofs,"ny",ny,"number of points along y axis for FFT grid"); OUTP(ofs,"nz",nz,"number of points along z axis for FFT grid"); @@ -91,7 +91,6 @@ void Input::Print(const string &fn)const ofs << "\n#Parameters (4.LCAO)" << endl; OUTP(ofs,"basis_type",basis_type,"PW; LCAO in pw; LCAO"); - OUTP(ofs,"new_dm",new_dm,"Type of density matrix; 0: old 1: new"); if(ks_solver=="HPSEPS" || ks_solver=="genelpa" || ks_solver=="scalapack_gvx") { OUTP(ofs,"nb2d",nb2d,"2d distribution of atoms"); @@ -209,7 +208,7 @@ void Input::Print(const string &fn)const OUTP(ofs,"kernel_type",kernel_type,"the kernel type: rpa, tdlda ..."); OUTP(ofs,"eels_method",eels_method,"0: hilbert_transform method; 1: standard method"); OUTP(ofs,"absorption_method",absorption_method,"0: vasp's method 1: pwscf's method"); - OUTP(ofs,"system",system_type,"the calculate system"); + OUTP(ofs,"system",system,"the calculate system"); OUTP(ofs,"eta",eta,"eta(Ry)"); OUTP(ofs,"domega",domega,"domega(Ry)"); OUTP(ofs,"nomega",nomega,"nomega"); diff --git a/ABACUS.develop/source/src_ions/ions_move_basic.cpp b/ABACUS.develop/source/src_ions/ions_move_basic.cpp index 723b2e854a..dbac3e1158 100644 --- a/ABACUS.develop/source/src_ions/ions_move_basic.cpp +++ b/ABACUS.develop/source/src_ions/ions_move_basic.cpp @@ -36,13 +36,19 @@ void Ions_Move_Basic::setup_gradient(double* pos, double *grad, const matrix &fo // the unit of pos: Bohr. // the unit of force: Ry/Bohr. // the unit of gradient: - ucell.save_cartesian_position(pos); int iat=0; for(int it = 0;it < ucell.ntype;it++) { Atom* atom = &ucell.atoms[it]; for(int ia =0;ia< ucell.atoms[it].na;ia++) { + pos[3*iat ] = atom->tau[ia].x*ucell.lat0; + pos[3*iat+1] = atom->tau[ia].y*ucell.lat0; + pos[3*iat+2] = atom->tau[ia].z*ucell.lat0; + + // mohan remove mbl constrain 2010-04-26 + // mohan add mbl constrain 2010-07-11 + // mohan add ucell.lat0 2010-07-27 if(atom->mbl[ia].x == 1) { grad[3*iat ] = -force(iat, 0)*ucell.lat0; @@ -71,12 +77,15 @@ void Ions_Move_Basic::move_atoms(double *move, double *pos) assert(move!=NULL); assert(pos!=NULL); + // unit: Bohr + int iat=0; + //------------------------ // for test only //------------------------ if(test_ion_dynamics) { - int iat=0; + iat=0; ofs_running << "\n movement of ions (unit is Bohr) : " << endl; ofs_running << " " << setw(12) << "Atom" << setw(15) << "x" << setw(15) << "y" << setw(15) << "z" << endl; for(int it = 0;it < ucell.ntype;it++) @@ -96,20 +105,89 @@ void Ions_Move_Basic::move_atoms(double *move, double *pos) assert( iat == ucell.nat ); } - const double move_threshold = 1.0e-10; - const int total_freedom = ucell.nat * 3; - for(int i =0;i move_threshold ) + Atom* atom = &ucell.atoms[it]; + for(int ia =0;ia< atom->na;ia++) { - pos[i] += move[i]; + // mohan add 2010-08-06 + // otherwise, there might be bug for + // sltk_grid, on system CO when C + // atom is put on (0,0,0) + for(int i=0; i<3; i++) + { + if( abs(move[3*iat+i]) < move_threshold ) + { + move[3*iat+i] = 0.0; + } + } + + // mohan modify 2010-04-26 + if(atom->mbl[ia].x!=0) + { + atom->tau[ia].x = (move[3*iat]+pos[3*iat])/ucell.lat0; + } + if(atom->mbl[ia].y!=0) + { + atom->tau[ia].y = (move[3*iat+1]+pos[3*iat+1])/ucell.lat0; + } + if(atom->mbl[ia].z!=0) + { + atom->tau[ia].z = (move[3*iat+2]+pos[3*iat+2])/ucell.lat0; + } + + // the direct coordinates also need to be updated. + atom->taud[ia] = atom->tau[ia] * ucell.GT; +// cout << " tau=" << atom->tau[ia].x << " " << atom->tau[ia].y << " " << atom->tau[ia].z << endl; + iat++; } } - ucell.update_pos_tau(pos); + assert(iat == ucell.nat); + + //---------------------------------------------- + // because of the periodic boundary condition + // we need to adjust the atom positions, + // first adjust direct coordinates, + // then update them into cartesian coordinates, + //---------------------------------------------- + for(int it=0; itna; ia++) + { + // mohan update 2011-03-21 + if(atom->taud[ia].x<0) atom->taud[ia].x += 1.0; + if(atom->taud[ia].y<0) atom->taud[ia].y += 1.0; + if(atom->taud[ia].z<0) atom->taud[ia].z += 1.0; + if(atom->taud[ia].x>=1.0) atom->taud[ia].x -= 1.0; + if(atom->taud[ia].y>=1.0) atom->taud[ia].y -= 1.0; + if(atom->taud[ia].z>=1.0) atom->taud[ia].z -= 1.0; + + if(atom->taud[ia].x<0 || atom->taud[ia].y<0 + || atom->taud[ia].z<0 || + atom->taud[ia].x>=1.0 || + atom->taud[ia].y>=1.0 || + atom->taud[ia].z>=1.0) + { + ofs_warning << " it=" << it+1 << " ia=" << ia+1 << endl; + ofs_warning << "d=" << atom->taud[ia].x << " " << + atom->taud[ia].y << " " << atom->taud[ia].z << endl; + WARNING_QUIT("Ions_Move_Basic::move_ions","the movement of atom is larger than the length of cell."); + } - ucell.periodic_boundary_adjustment(); - - ucell.bcast_atoms_tau(); + atom->tau[ia] = atom->taud[ia] * ucell.latvec; + } + } +//2015-09-16 +#ifdef __MPI + MPI_Barrier(MPI_COMM_WORLD); + for (int i=0;i1) + if(NEW_DM>1) { OUT(ofs_running,"pnum",pnum); OUT(ofs_running,"prow",prow); @@ -182,7 +182,7 @@ int Local_Orbital_Charge::setAlltoallvParameter(MPI_Comm comm_2D, int blacs_ctxt sender_2D_index, sender_size_process, sender_displacement_process, MPI_INT, comm_2D); - if(INPUT.new_dm>1) + if(NEW_DM>1) { ofs_running<<"receiver_size is "<1) + if(NEW_DM>1) // outputDM( ParaO.blacs_ctxt, ParaO.nb); { // int myid; @@ -319,7 +319,7 @@ void Local_Orbital_Charge::cal_dk_gamma_from_2D(void) // so the row and column index should be switched if(sender_buffer[i]!=0) ++nNONZERO; } - if(INPUT.new_dm>1) + if(NEW_DM>1) { OUT(ofs_running,"number of non-zero elements in sender_buffer",nNONZERO); OUT(ofs_running,"sender_size",sender_size); @@ -348,7 +348,7 @@ void Local_Orbital_Charge::cal_dk_gamma_from_2D(void) if(receiver_buffer[i]!=0) ++nNONZERO; } - if(INPUT.new_dm>1) + if(NEW_DM>1) { OUT(ofs_running,"number of non-zero elements in receiver_buffer",nNONZERO); OUT(ofs_running,"receiver_size",receiver_size); diff --git a/ABACUS.develop/source/src_lcao/FORCE_STRESS.cpp b/ABACUS.develop/source/src_lcao/FORCE_STRESS.cpp index 3b79f59215..770a3d4bf9 100644 --- a/ABACUS.develop/source/src_lcao/FORCE_STRESS.cpp +++ b/ABACUS.develop/source/src_lcao/FORCE_STRESS.cpp @@ -5,7 +5,6 @@ // new #include "../src_pw/H_XC_pw.h" #include "src_pw/vdwd2.h" -#include "src_pw/vdwd3.h" double Force_Stress_LCAO::force_invalid_threshold_ev = 0.00; double Force_Stress_LCAO::output_acc = 1.0e-8; @@ -155,35 +154,20 @@ void Force_Stress_LCAO::getForceStress( stress_vdw = vdwd2.get_stress().to_matrix(); } } - // jiyy add 2019-05-18, update 2021-05-02 - else if(vdwd3_para.flag_vdwd3) + // jiyy add 2019-05-18 + else if(vdwd3.vdwD3) { - if(isforce) - { - force_vdw.create(nat,3); - Vdwd3 vdwd3(ucell,vdwd3_para); - vdwd3.cal_force(); - for(int iat=0; iatprint_force("EFIELD FORCE",fefield,1,ry); } - if(vdwd2_para.flag_vdwd2||vdwd3_para.flag_vdwd3) + if(vdwd2_para.flag_vdwd2||vdwd3.vdwD3) { this->print_force("VDW FORCE",force_vdw,1,ry); } @@ -374,7 +358,7 @@ void Force_Stress_LCAO::getForceStress( + sigmahar(i,j);// hartree stress //VDW stress from linpz and jiyy - if(vdwd2_para.flag_vdwd2||vdwd3_para.flag_vdwd3) + if(vdwd2_para.flag_vdwd2||vdwd3.vdwD3) { scs(i,j) += stress_vdw(i , j); } @@ -430,7 +414,7 @@ void Force_Stress_LCAO::getForceStress( sc_pw.print_stress("cc STRESS",sigmacc,TEST_STRESS,ry); // sc_pw.print_stress("NLCC STRESS",sigmacc,TEST_STRESS,ry); sc_pw.print_stress("XC STRESS",sigmaxc,TEST_STRESS,ry); - if(vdwd2_para.flag_vdwd2||vdwd3_para.flag_vdwd3) + if(vdwd2_para.flag_vdwd2||vdwd3.vdwD3) { sc_pw.print_stress("VDW STRESS",sigmaxc,TEST_STRESS,ry); } diff --git a/ABACUS.develop/source/src_lcao/FORCE_gamma.cpp b/ABACUS.develop/source/src_lcao/FORCE_gamma.cpp index 3244b37df9..9a06374dbe 100644 --- a/ABACUS.develop/source/src_lcao/FORCE_gamma.cpp +++ b/ABACUS.develop/source/src_lcao/FORCE_gamma.cpp @@ -3,10 +3,12 @@ #include "dftu.h" //Quxin add for DFT+U on 20201029 Force_LCAO_gamma::Force_LCAO_gamma () -{} +{ +} Force_LCAO_gamma::~Force_LCAO_gamma () -{} +{ +} // be called in force_lo.cpp void Force_LCAO_gamma::ftable_gamma ( @@ -31,7 +33,7 @@ void Force_LCAO_gamma::ftable_gamma ( // calculate the 'energy density matrix' here. this->cal_foverlap(isforce, isstress, foverlap, soverlap); - if(INPUT.new_dm>0) + if(NEW_DM>0) { this->cal_ftvnl_dphi(LOC.wfc_dm_2d.dm_gamma, isforce, isstress, ftvnl_dphi, stvnl_dphi); this->cal_fvnl_dbeta(LOC.wfc_dm_2d.dm_gamma, isforce, isstress, fvnl_dbeta, svnl_dbeta); @@ -205,6 +207,31 @@ void Force_LCAO_gamma::finish_ftable_gamma(void) } +void Force_LCAO_gamma::DerivT_PW(void) +{ + WARNING_QUIT("Force_LCAO_gamma::DerivT_PW","no use for a long time."); + /* + //------------------------------------------ + //TEST OUTPUT OF S Deriv Matrix in PW + //------------------------------------------ + //test under pw basis + hm.hon.genH.ForcedT = new matrix[3]; + this->dt = hm.hon.genH.ForcedT; + for (int i = 0; i < 3; i++) this->dt[i].create (NLOCAL, NLOCAL); + + hm.hon.genH.build_ST (1, 'T', true); + + cout << "\n===========================================================================" << endl; + out.printrm("Force_LCAO_gamma, X Directional Derivatives of T Matrix in PW", this->dt[0]); + cout << "\n===========================================================================" << endl; + + for (int i = 0; i < 3; i++) this->dt[i].freemem (); + delete[] this->dt; + */ + return; +} + + void Force_LCAO_gamma::test_gamma(double* mm, const string &name) { cout << "\n PRINT " << name << endl; diff --git a/ABACUS.develop/source/src_lcao/FORCE_gamma.h b/ABACUS.develop/source/src_lcao/FORCE_gamma.h index 0fbdfca8d6..4e57209567 100644 --- a/ABACUS.develop/source/src_lcao/FORCE_gamma.h +++ b/ABACUS.develop/source/src_lcao/FORCE_gamma.h @@ -34,6 +34,8 @@ class Force_LCAO_gamma void finish_ftable_gamma(void); + void DerivT_PW (void); + void average_force(double* fm); void test_gamma(double* mm, const string &name); diff --git a/ABACUS.develop/source/src_lcao/FORCE_gamma_edm.cpp b/ABACUS.develop/source/src_lcao/FORCE_gamma_edm.cpp index 6b725fe446..e82c9e9e1c 100644 --- a/ABACUS.develop/source/src_lcao/FORCE_gamma_edm.cpp +++ b/ABACUS.develop/source/src_lcao/FORCE_gamma_edm.cpp @@ -655,7 +655,7 @@ void Force_LCAO_gamma::cal_foverlap( timer::tick("Force_LCAO_gamma","cal_foverlap",'G'); // set energy density matrix. - if(INPUT.new_dm>0) + if(NEW_DM>0) { timer::tick("Force_LCAO_gamma","cal_edm_2d",'H'); diff --git a/ABACUS.develop/source/src_lcao/FORCE_gamma_tvnl.cpp b/ABACUS.develop/source/src_lcao/FORCE_gamma_tvnl.cpp index 02865464c3..372d371b77 100644 --- a/ABACUS.develop/source/src_lcao/FORCE_gamma_tvnl.cpp +++ b/ABACUS.develop/source/src_lcao/FORCE_gamma_tvnl.cpp @@ -149,7 +149,7 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( atom2->iw2l[kk], // L1 atom2->iw2m[kk], // m1 atom2->iw2n[kk], // n1 - tau0, it, ucell.atoms[it].dion); + tau0, it); double nlm1[3] = {0,0,0}; @@ -165,7 +165,7 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( atom1->iw2l[jj], // L1 atom1->iw2m[jj], // m1 atom1->iw2n[jj], // n1 - tau0, it, ucell.atoms[it].dion); + tau0, it); } const int index = mu * ParaO.ncol + nu; @@ -365,7 +365,7 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( atom2->iw2l[kk], // L1 atom2->iw2m[kk], // m1 atom2->iw2n[kk], // n1 - tau0, it, ucell.atoms[it].dion); + tau0, it); double nlm1[3] = {0,0,0}; if(isstress) UOT.snap_psibeta( nlm1, 1, @@ -377,7 +377,7 @@ void Force_LCAO_gamma::cal_fvnl_dbeta( atom1->iw2l[jj], // L1 atom1->iw2m[jj], // m1 atom1->iw2n[jj], // n1 - tau0, it, ucell.atoms[it].dion); + tau0, it); const int index = mu * ParaO.ncol + nu; diff --git a/ABACUS.develop/source/src_lcao/FORCE_k.cpp b/ABACUS.develop/source/src_lcao/FORCE_k.cpp index 155848526b..7ba5aa0cc8 100644 --- a/ABACUS.develop/source/src_lcao/FORCE_k.cpp +++ b/ABACUS.develop/source/src_lcao/FORCE_k.cpp @@ -829,7 +829,7 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( atom1->iw2l[ j ], // L1 atom1->iw2m[ j ], // m1 atom1->iw2n[ j ], // N1 - tau0, T0, ucell.atoms[T0].dion + tau0, T0 ); double nlm1[3]={0,0,0}; @@ -847,7 +847,7 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( atom2->iw2l[ k ], // L2 atom2->iw2m[ k ], // m2 atom2->iw2n[ k ], // N2 - tau0, T0, ucell.atoms[T0].dion + tau0, T0 ); } /// only one projector for each atom force, but another projector for stress @@ -864,8 +864,7 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( { for(int ipol=0;ipol<3;ipol++) { - svnl_dbeta(jpol, ipol) += dm2d[is][iir] * - (nlm[jpol] * r1[ipol] + nlm1[jpol] * r0[ipol]); + svnl_dbeta(jpol, ipol) += dm2d[is][iir] * (nlm[jpol] * r1[ipol] + nlm1[jpol] * r0[ipol]); } } } @@ -884,8 +883,7 @@ void Force_LCAO_k::cal_fvnl_dbeta_k( assert( iir == LNNR.nnr ); - if(isstress) - { + if(isstress){ for(int i=0;i<3;i++) { for(int j=0;j<3;j++) diff --git a/ABACUS.develop/source/src_lcao/LCAO_descriptor.cpp b/ABACUS.develop/source/src_lcao/LCAO_descriptor.cpp deleted file mode 100644 index c2ced8db93..0000000000 --- a/ABACUS.develop/source/src_lcao/LCAO_descriptor.cpp +++ /dev/null @@ -1,412 +0,0 @@ -//caoyu add 2021-03-29 -#include "LCAO_descriptor.h" -#include "LCAO_matrix.h" -#include "../src_global/lapack_connector.h" -#include "../src_global/intarray.h" -#include "../src_global/complexmatrix.h" -#include "global_fp.h" -#include "../src_pw/global.h" -#include "../src_io/winput.h" - -LCAO_Descriptor::LCAO_Descriptor() -{ - S_mu_alpha = new double[1]; - PDM = new double[1]; - mu_index = new IntArray[1]; - d = new double[1]; -} -LCAO_Descriptor::~LCAO_Descriptor() -{ - delete[] S_mu_alpha; - delete[] PDM; - delete[] mu_index; - delete[] d; -} - -void LCAO_Descriptor::build_S_descriptor(const bool &calc_deri) -{ - TITLE("LCAO_Descriptor", "build_S_descriptor"); - - // =======init============== - // cal n(descriptor) per atom , related to Lmax, nchi(L) and m. (not total_nchi!) - this->des_per_atom=0; // mohan add 2021-04-21 - for (int l = 0; l <= ORB.get_lmax_d(); l++) - { - this->des_per_atom += ORB.Alpha[0].getNchi(l) * (2 * l + 1); - } - this->n_descriptor = ucell.nat * this->des_per_atom; - const long Ssize = this->n_descriptor * NLOCAL; - delete[] S_mu_alpha; - S_mu_alpha = new double[Ssize]; - ZEROS(S_mu_alpha, Ssize); - - this->init_mu_index(); - // =======init============== - - //array to store data - double olm[3] = {0.0, 0.0, 0.0}; - - //\sum{T} e**{ikT} <\phi_{ia}|d\phi_{k\beta}(T)> //??? - Vector3 tau1, tau2, dtau; - Vector3 dtau1, dtau2, tau0; - for (int T1 = 0; T1 < ucell.ntype; ++T1) - { - Atom *atom1 = &ucell.atoms[T1]; - for (int I1 = 0; I1 < atom1->na; ++I1) - { - tau1 = atom1->tau[I1]; - //GridD.Find_atom(tau1); - GridD.Find_atom(tau1, T1, I1); - int *T2arr = new int[GridD.getAdjacentNum() + 1]; - int *I2arr = new int[GridD.getAdjacentNum() + 1]; - for (int ad = 0; ad < GridD.getAdjacentNum() + 1; ++ad) - { - T2arr[ad] = GridD.getType(ad); - I2arr[ad] = GridD.getNatom(ad); - } - for (int ad = 0; ad < GridD.getAdjacentNum() + 1; ++ad) - { - //const int T2 = GridD.getType(ad); - //const int I2 = GridD.getNatom(ad); - Atom *atom2 = &ucell.atoms[T2arr[ad]]; - tau2 = GridD.getAdjacentTau(ad); - dtau = tau2 - tau1; - double distance = dtau.norm() * ucell.lat0; - double rcut = ORB.Phi[T1].getRcut() + ORB.Alpha[0].getRcut(); //Rcut is subject to ORB.Phi to keep dimension of S_mu_alpha same as Sloc - if (distance < rcut) - { - int iw1_all = ucell.itiaiw2iwt(T1, I1, 0); //iw1_all = combined index (it, ia, iw) - - for (int jj = 0; jj < atom1->nw * NPOL; ++jj) - { - const int jj0 = jj / NPOL; - const int L1 = atom1->iw2l[jj0]; - const int N1 = atom1->iw2n[jj0]; - const int m1 = atom1->iw2m[jj0]; - - //init iw2_all - int iw2_all = 0; - int iatom = 0; - for (int it = 0; it < T2arr[ad]; it++) - { - for (int ia = 0; ia < ucell.atoms[it].na; ia++) - { - iatom++; // cal how many atoms before ad in ucell - } - } - iatom += I2arr[ad]; - iw2_all = iatom * this->des_per_atom; - - for (int L2 = 0; L2 <= ORB.Alpha[0].getLmax(); ++L2) - { - for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); ++N2) - { - for (int m2 = 0; m2 < 2 * L2 + 1; ++m2) - { - olm[0] = olm[1] = olm[2] = 0.0; - if (!calc_deri) - { - UOT.snap_psialpha(olm, 0, tau1, - T1, L1, m1, N1, GridD.getAdjacentTau(ad), - T2arr[ad], L2, m2, N2); - if (GAMMA_ONLY_LOCAL) - { - this->set_S_mu_alpha(iw1_all, iw2_all, olm[0]); - } - } - ++iw2_all; - } //m2 - } //N2 - } //nw2(L2) - ++iw1_all; - } // nw1 - } // distance - } // ad - delete[] T2arr; - delete[] I2arr; - } // I1 - } // T1 - if (!GAMMA_ONLY_LOCAL) - { - WARNING_QUIT("LCAO_Descriptor::build_S_descriptor", "muti-kpoint method for descriptor is not implemented yet! "); - } - return; -} - -void LCAO_Descriptor::set_S_mu_alpha(const int &iw1_all, const int &iw2_all, const double &v) -{ - //const int ir = ParaO.trace_loc_row[iw1_all]; - //const int ic = ParaO.trace_loc_col[iw2_all]; - //no parellel yet - const int ir = iw1_all; - const int ic = iw2_all; - //const int index = ir * ParaO.ncol + ic; - long index; - if (KS_SOLVER == "genelpa" || KS_SOLVER == "scalapack_gvx") // save the matrix as column major format - { - index = ic * NLOCAL + ir; - } - else - { - index = ir * this->n_descriptor + ic; //row: lcao orbitals; col: descriptor basis - } - this->S_mu_alpha[index] += v; - return; -} - -void LCAO_Descriptor::cal_projected_DM() -{ - //step 1: get dm: the coefficient of wfc, not charge density - double *dm = new double[NLOCAL * NLOCAL]; - ZEROS(dm, NLOCAL * NLOCAL); - for (int i = 0; i < LOC.wfc_dm_2d.dm_gamma[0].nr; i++) - { - for (int j = 0; j < LOC.wfc_dm_2d.dm_gamma[0].nc; j++) - { - dm[i * NLOCAL + j] = LOC.wfc_dm_2d.dm_gamma[0](i, j); //only consider default NSPIN = 1 - } - } -/* - //===============test============== - cout << "test: out wfc_dm_2d.dm_gamma[0](i, j)" << endl; - for (int ir = 0; ir < NLOCAL; ir++) - { - for (int ic = 0; ic < NLOCAL; ic++) - { - cout << dm[ir * NLOCAL + ic] << " "; - } - cout << endl; - } - //===============\test============== -*/ - //step 2: get SS_alpha_mu and SS_nu_beta - double *ss = this->S_mu_alpha; //SS_nu_beta -/* - //===============test============== - cout << "test: out S_nu_beta" << endl; - for (int ir = 0; ir < NLOCAL; ir++) - { - for (int ic = 0; ic < this->n_descriptor; ic++) - { - cout << ss[ir * this->n_descriptor + ic] << " "; - } - cout << endl; - } - //===============\test============== -*/ - //step 3 : multiply - //cal ssT*DM*ss - - const long tmp_PDM_size = NLOCAL * this->n_descriptor; - double *tmp_PDM = new double[tmp_PDM_size]; - ZEROS(tmp_PDM, tmp_PDM_size); - const long PDM_size = this->n_descriptor * this->n_descriptor; - delete[] this->PDM; - this->PDM = new double[PDM_size]; - ZEROS(this->PDM, PDM_size); - - const char t = 'T'; //transpose - const char nt = 'N'; //non transpose - const double alpha = 1; - const double beta = 0; - double *a = dm; - double *b = ss; - double *c = tmp_PDM; - dgemm_(&nt, &nt, &NLOCAL, &n_descriptor, &NLOCAL, &alpha, a, &NLOCAL, b, &NLOCAL, &beta, c, &NLOCAL); //S_nu_nu*SS_nu_beta - a = ss; - b = c; - c = this->PDM; - dgemm_(&t, &nt, &n_descriptor, &n_descriptor, &NLOCAL, &alpha, a, &NLOCAL, b, &NLOCAL, &beta, c, &n_descriptor); //SS_alpha_mu*S_mu_mu*DM*S_nu_nu*SS_nu_beta -/* - //===============test============== - cout << "test: out PDM" << endl; - for (int ir = 0; ir < n_descriptor; ir++) - { - for (int ic = 0; ic < n_descriptor; ic++) - { - cout << this->PDM[ir * n_descriptor + ic] << " "; - } - cout << endl; - } - //===============\test============== -*/ - delete[] tmp_PDM; - delete[] dm; - return; -} - -void LCAO_Descriptor::cal_descriptor() -{ - delete[] d; - d = new double[this->n_descriptor]; - //==========print preparation============= - ofs_running << " print out each DM_Inl" << endl; - ofstream ofs; - stringstream ss; - ss << winput::spillage_outdir << "/" - << "projected_DM.dat"; - if (MY_RANK == 0) - { - ofs.open(ss.str().c_str()); - } - //==========print preparation============= - const int lmax = ORB.get_lmax_d(); - int id = 0; - for (int it = 0; it < ucell.ntype; it++) - { - for (int ia = 0; ia < ucell.atoms[it].na; ia++) - { - ofs << ucell.atoms[it].label << " atom_index " << ia + 1 << " n_descriptor " << this->des_per_atom << endl; - for (int l = 0; l <= lmax; l++) - { - int nmax = ORB.Alpha[0].getNchi(l); - for (int n = 0; n < nmax; n++) - { - const int dim = 2 * l + 1; - // descriptor for atom (it, ia) - ComplexMatrix des(dim, dim); - for (int m = 0; m < 2 * l + 1; m++) - { - const int ii = mu_index[it](ia, l, n, m); - for (int m2 = 0; m2 < 2 * l + 1; m2++) - { - const int jj = mu_index[it](ia, l, n, m2); - - long index = ii * this->n_descriptor + jj; - assert(index >= 0); - assert(index < this->n_descriptor * this->n_descriptor); - complex tmp(this->PDM[index], 0); - des(m, m2) += tmp; - } - } - - this->print_projected_DM(ofs, des, it, ia, l, n); - - //ofs_running << "dimension of des is " << 2 * l + 1 << endl; - if (l == 0) - { - this->d[id] = des(0, 0).real(); - ++id; - } - else - { - // diagonalizae - // assume des matrix is Hermitian - char jobz = 'N'; // eigenvalues only - char uplo = 'U'; // upper matrix is stored - int ndim = des.nr; - double *tmpd = new double[ndim](); - const int lwork = 2 * ndim; - complex *work = new complex[lwork](); - double *rwork = new double[3 * ndim - 2](); - int infor = 0; - // diag by calling zheev - LapackConnector::zheev(jobz, uplo, ndim, des, ndim, tmpd, work, lwork, rwork, &infor); - // put the eigenvalues into d (descriptor) - for (int idim = 0; idim < ndim; ++idim) - { - this->d[id] = tmpd[idim]; - ++id; - } - delete[] tmpd; - delete[] rwork; - delete[] work; - } - } //n - } //l - } //ia - } //it - this->print_descriptor(); - return; -} - -void LCAO_Descriptor::init_mu_index(void) -{ - ofs_running << " Initialize the mu index for deepks (lcao line)" << endl; - const int lmax = ORB.get_lmax_d(); - const int nmax = ORB.get_nchimax_d(); - assert(lmax >= 0); - assert(nmax >= 0); - ofs_running << " lmax = " << lmax << endl; - ofs_running << " nmax = " << nmax << endl; - - delete[] this->mu_index; - this->mu_index = new IntArray[ucell.ntype]; - - int mu = 0; - for (int it = 0; it < ucell.ntype; it++) - { - this->mu_index[it].create( - ucell.atoms[it].na, - lmax + 1, // l starts from 0 - nmax, - 2 * lmax + 1); // m ==> 2*l+1 - - ofs_running << "Type " << it + 1 - << " number_of_atoms " << ucell.atoms[it].na << endl; - - for (int ia = 0; ia < ucell.atoms[it].na; ia++) - { - for (int l = 0; l < lmax + 1; l++) - { - for (int n = 0; n < ORB.Alpha[0].getNchi(l); n++) - { - for (int m = 0; m < 2 * l + 1; m++) - { - this->mu_index[it](ia, l, n, m) = mu; - mu++; - } - } - } - } - } - assert(this->n_descriptor == mu); - ofs_running << "descriptors_per_atom " << this->des_per_atom << endl; - ofs_running << "total_descriptors " << this->n_descriptor << endl; - - return; -} - -void LCAO_Descriptor::print_projected_DM(ofstream &ofs, ComplexMatrix &des, const int &it, const int &ia, const int &l, const int &n) -{ - ofs << "L=" << l << " N=" << n << endl; - for (int i = 0; i < 2 * l + 1; i++) - { - for (int j = 0; j < 2 * l + 1; j++) - { - ofs << des(i, j).real() << " "; - } - ofs << endl; - } - return; -} -void LCAO_Descriptor::print_descriptor() -{ - TITLE("LCAO_Descriptor", "print_descriptor"); - ofstream ofs; - stringstream ss; - // the parameter 'winput::spillage_outdir' is read from INPUTw. - ss << winput::spillage_outdir << "/" - << "descriptor.dat"; - if (MY_RANK == 0) - { - ofs.open(ss.str().c_str()); - } - for (int it = 0; it < ucell.ntype; it++) - { - for (int ia = 0; ia < ucell.atoms[it].na; ia++) - { - ofs << ucell.atoms[it].label << " atom_index " << ia + 1 << " n_descriptor " << this->des_per_atom << endl; - int id0 = this->mu_index[it](ia, 0, 0, 0); - for (int id = id0; id < id0 + this->des_per_atom; ++id) - { - if ((id - id0) > 0 && (id - id0) % 8 == 0) - ofs << endl; - ofs << d[id] << " "; - } - ofs << endl << endl; - } - } - ofs_running << "descriptors are printed" << endl; - return; -} diff --git a/ABACUS.develop/source/src_lcao/LCAO_descriptor.h b/ABACUS.develop/source/src_lcao/LCAO_descriptor.h deleted file mode 100644 index c92c1b67d1..0000000000 --- a/ABACUS.develop/source/src_lcao/LCAO_descriptor.h +++ /dev/null @@ -1,59 +0,0 @@ -#ifndef LCAO_DESCRIPTOR_H -#define LCAO_DESCRIPTOR_H - -#include "../src_global/intarray.h" -#include "../src_global/complexmatrix.h" - -//caoyu add 2021-03-29 -class LCAO_Descriptor -{ -public: - - LCAO_Descriptor(); - ~LCAO_Descriptor(); - - // cal S_alpha_mu: overlap between lcao basis Phi and descriptor basis Al - void build_S_descriptor(const bool &calc_deri); - - // cal PDM: S_alpha_mu * inv(Sloc) * DM * inv(Sloc) * S_nu_beta - void cal_projected_DM(void); - - // cal d: EIGENVALUE of PDM in block of I_n_l - void cal_descriptor(void); - void print_descriptor(void); - -private: - - // overlap between lcao and descriptor basis - double *S_mu_alpha; - - // projected density matrix - double *PDM; - - // descriptors - double *d; - - int n_descriptor; - - // \sum_L{Nchi(L)*(2L+1)} - int des_per_atom; - - IntArray *mu_index; - - void init_mu_index(void); - - void set_S_mu_alpha( - const int &iw1_all, - const int &iw2_all, - const double &v); - - void print_projected_DM( - ofstream &ofs, - ComplexMatrix &des, - const int &it, - const int &ia, - const int &l, - const int &n); -}; - -#endif diff --git a/ABACUS.develop/source/src_lcao/LCAO_gen_fixedH.cpp b/ABACUS.develop/source/src_lcao/LCAO_gen_fixedH.cpp index 214756109f..3de837ddda 100644 --- a/ABACUS.develop/source/src_lcao/LCAO_gen_fixedH.cpp +++ b/ABACUS.develop/source/src_lcao/LCAO_gen_fixedH.cpp @@ -357,7 +357,7 @@ void LCAO_gen_fixedH::test_Nonlocal() atom2->iw2l[ k0 ], // L2 atom2->iw2m[ k0 ], // m2 atom2->iw2n[ k0 ], // n2 - tau0, T0, ucell.atoms[T0].dion + tau0, T0 ); //vnltest[ mu * ParaO.ncol + nu ] += nlm[0]; @@ -545,7 +545,7 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) atom2->iw2l[ k0 ], // L2 atom2->iw2m[ k0 ], // m2 atom2->iw2n[ k0 ], // n2 - tau0, T0, ucell.atoms[T0].dion, + tau0, T0, nlm2, is0 //for soc ); @@ -586,7 +586,7 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) atom2->iw2l[ k0 ], // L2 atom2->iw2m[ k0 ], // m2 atom2->iw2n[ k0 ], // n2 - tau0, T0, ucell.atoms[T0].dion + tau0, T0 ); // sum all projectors for one atom. @@ -609,7 +609,7 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) atom1->iw2l[ j0 ], // L1 atom1->iw2m[ j0 ], // m1 atom1->iw2n[ j0 ], // N1 - tau0, T0, ucell.atoms[T0].dion + tau0, T0 ); @@ -649,21 +649,11 @@ void LCAO_gen_fixedH::build_Nonlocal_mu(const bool &calc_deri) } -void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liuyu 2021-04-07 +void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) { TITLE("LCAO_gen_fixedH","build_Nonlocal_beta"); timer::tick ("LCAO_gen_fixedH","build_Nonlocal_beta",'G'); - matrix Rcut; - Rcut.create(ucell.ntype, ucell.ntype); - for(int i=0; i tau1 = GridD.getAdjacentTau(ad); const Atom* atom1 = &ucell.atoms[T1]; - const int nw1_tot = atom1->nw*NPOL; // use to label < mu | H | nu(prime) > - //int nnr = LNNR.nlocstart[iat]; + int nnr = LNNR.nlocstart[iat]; //(3) for (int ad2=0; ad2 < GridD.getAdjacentNum()+1 ; ad2++) { - //if(ad2 tau2 = GridD.getAdjacentTau(ad2); const Atom* atom2 = &ucell.atoms[T2]; - const int nw2_tot = atom2->nw*NPOL; Vector3 dtau = tau2 - tau1; double distance = dtau.norm() * ucell.lat0; - double rcut = Rcut(T1,T2); - //double rcut = ORB.Phi[T1].getRcut() + ORB.Phi[T2].getRcut(); + double rcut = ORB.Phi[T1].getRcut() + ORB.Phi[T2].getRcut(); if(distance < rcut) { // ------------- enter the nnr increaing zone -------------- - //for (int j=0; jnw*NPOL; j++) - for (int j=0; jnw*NPOL; j++) { + const int j0 = j/NPOL; const int iw1_all = start + j; const int mu = ParaO.trace_loc_row[iw1_all]; - if(mu < 0)continue; - const int j0 = j/NPOL; + if(mu < 0)continue; // mohan fix bug 2010-12-20 // atom2[T2] -> atom2. - //for (int k=0; knw*NPOL; k++) - for (int k=0; knw*NPOL; k++) { + const int k0 = k/NPOL; const int iw2_all = start2 + k; const int nu = ParaO.trace_loc_col[iw2_all]; if(nu < 0)continue; - const int k0 = k/NPOL; double nlm[3]; nlm[0] = nlm[1] = nlm[2] = 0.0; @@ -737,21 +721,20 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu atom2->iw2l[ k0 ], // L2 atom2->iw2m[ k0 ], // m2 atom2->iw2n[ k0 ], // n2 - ucell.atoms[T0].tau[I0], T0, ucell.atoms[T0].dion + ucell.atoms[T0].tau[I0], T0 ); - //if(GAMMA_ONLY_LOCAL) - //{ + if(GAMMA_ONLY_LOCAL) + { LM.set_HSgamma(iw1_all,iw2_all,nlm[0],'N');//N stands for nonlocal. - //if(ad!=ad2) LM.set_HSgamma(iw2_all,iw1_all,nlm[0],'N'); //add by liuyu 20210406 - //} - // else - // { - // WARNING_QUIT("LCAO_gen_fixedH::build_Nonlocal_beta","not consistent with k point algorithm."); + } + else + { + WARNING_QUIT("LCAO_gen_fixedH::build_Nonlocal_beta","not consistent with k point algorithm."); // assert( nnr < LNNR.nnr ); // LM.Hloc_fixedR[ nnr ] += nlm[0]; // ++nnr; - // } + } } else // calculate force { @@ -764,22 +747,22 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu atom2->iw2l[ k0 ], // L2 atom2->iw2m[ k0 ], // m2 atom2->iw2n[ k0 ], // n2 - ucell.atoms[T0].tau[I0], T0, ucell.atoms[T0].dion + ucell.atoms[T0].tau[I0], T0 ); - //if(GAMMA_ONLY_LOCAL) - //{ + if(GAMMA_ONLY_LOCAL) + { //add part of nonlocal ps derivatives to T matrix LM.set_force(iw1_all, iw2_all, nlm[0], nlm[1], nlm[2], 'N'); - //} - //else - //{ - //WARNING_QUIT("LCAO_gen_fixedH::build_Nonlocal_beta","not consistent with k point algorithm."); + } + else + { + WARNING_QUIT("LCAO_gen_fixedH::build_Nonlocal_beta","not consistent with k point algorithm."); //LM.DHloc_fixedR_x[ nnr ] += nlm[0]; //LM.DHloc_fixedR_y[ nnr ] += nlm[1]; //LM.DHloc_fixedR_z[ nnr ] += nlm[2]; - //++nnr; - //} + ++nnr; + } } }// end k }// j @@ -787,7 +770,7 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu }// ad2 // mohan add 2011-06-16 - /*if(!GAMMA_ONLY_LOCAL) // mohan fix bug 2011-06-26 + if(!GAMMA_ONLY_LOCAL) // mohan fix bug 2011-06-26 { if( iat < ucell.nat-1 ) { @@ -799,7 +782,7 @@ void LCAO_gen_fixedH::build_Nonlocal_beta(const bool& calc_deri) //update by liu WARNING_QUIT("build_Nonlocal_beta","nnr"); } } - }*/ + } }// ad }// end I0 }// end T0 diff --git a/ABACUS.develop/source/src_lcao/LOOP_elec.cpp b/ABACUS.develop/source/src_lcao/LOOP_elec.cpp index da728a60ae..bc22cd4735 100644 --- a/ABACUS.develop/source/src_lcao/LOOP_elec.cpp +++ b/ABACUS.develop/source/src_lcao/LOOP_elec.cpp @@ -20,7 +20,6 @@ #include "src_ri/exx_abfs.h" #include "src_ri/exx_opt_orb.h" #include "src_pw/vdwd2.h" -#include "src_pw/vdwd3.h" void LOOP_elec::solve_elec_stru(const int &istep) @@ -148,12 +147,11 @@ void LOOP_elec::solver(const int &istep) vdwd2.cal_energy(); en.evdw = vdwd2.get_energy(); } - // jiyy add 2019-05-18, update 2021.05.02 - else if(vdwd3_para.flag_vdwd3) + // jiyy add 2019-05-18 + else if(vdwd3.vdwD3) { - Vdwd3 vdwd3(ucell,vdwd3_para); - vdwd3.cal_energy(); - en.evdw = vdwd3.get_energy(); + vdwd3.energy(); + en.evdw = vdwd3.energy_result; } // self consistent calculations for electronic ground state diff --git a/ABACUS.develop/source/src_lcao/LOOP_ions.cpp b/ABACUS.develop/source/src_lcao/LOOP_ions.cpp index 31e62e301a..42e865710d 100644 --- a/ABACUS.develop/source/src_lcao/LOOP_ions.cpp +++ b/ABACUS.develop/source/src_lcao/LOOP_ions.cpp @@ -13,8 +13,6 @@ #include "ELEC_scf.h" #include "src_global/sltk_atom_arrange.h" #include "src_pw/vdwd2.h" -#include "src_pw/vdwd3.h" -#include "LCAO_descriptor.h" LOOP_ions::LOOP_ions() {} @@ -110,10 +108,32 @@ void LOOP_ions::opt_ions(void) time_t eend = time(NULL); - //for second-order extrapolation + // PLEASE move the details of CE to other places + // mohan add 2021-03-25 + //xiaohui add 2014-07-07, for second-order extrapolation + int iat=0; if(CALCULATION=="relax" || CALCULATION=="cell-relax") { - CE.update_all_pos(ucell); + for(int it = 0;it < ucell.ntype;it++) + { + Atom* atom = &ucell.atoms[it]; + for(int ia =0;ia< ucell.atoms[it].na;ia++) + { + CE.pos_old2[3*iat ] = CE.pos_old1[3*iat ]; + CE.pos_old2[3*iat+1] = CE.pos_old1[3*iat+1]; + CE.pos_old2[3*iat+2] = CE.pos_old1[3*iat+2]; + + CE.pos_old1[3*iat ] = CE.pos_now[3*iat ]; + CE.pos_old1[3*iat+1] = CE.pos_now[3*iat+1]; + CE.pos_old1[3*iat+2] = CE.pos_now[3*iat+2]; + + CE.pos_now[3*iat ] = atom->tau[ia].x*ucell.lat0; + CE.pos_now[3*iat+1] = atom->tau[ia].y*ucell.lat0; + CE.pos_now[3*iat+2] = atom->tau[ia].z*ucell.lat0; + + iat++; + } + } } // PLEASE design a proper interface to output potentials, @@ -133,14 +153,6 @@ void LOOP_ions::opt_ions(void) { this->output_HS_R(); //LiuXh add 2019-07-15 } - //caoyu add 2021-03-31 - if (INPUT.out_descriptor) - { - LCAO_Descriptor ld; - ld.build_S_descriptor(0); //derivation not needed yet - ld.cal_projected_DM(); - ld.cal_descriptor(); - } time_t fstart = time(NULL); if (CALCULATION=="scf" || CALCULATION=="relax" || CALCULATION=="cell-relax") @@ -152,9 +164,21 @@ void LOOP_ions::opt_ions(void) // PLEASE move the details of CE to other places // mohan add 2021-03-25 //xiaohui add 2014-07-07, for second-order extrapolation + iat=0; if(FORCE) { - CE.save_pos_next(ucell); + for(int it = 0;it < ucell.ntype;it++) + { + Atom* atom = &ucell.atoms[it]; + for(int ia =0;ia< ucell.atoms[it].na;ia++) + { + CE.pos_next[3*iat ] = atom->tau[ia].x*ucell.lat0; + CE.pos_next[3*iat+1] = atom->tau[ia].y*ucell.lat0; + CE.pos_next[3*iat+2] = atom->tau[ia].z*ucell.lat0; + + iat++; + } + } } if(OUT_LEVEL=="i") @@ -201,7 +225,7 @@ void LOOP_ions::opt_ions(void) } // mohan update 2021-02-10 - hm.orb_con.clear_after_ions(UOT, ORB, INPUT.out_descriptor); + hm.orb_con.clear_after_ions(); timer::tick("LOOP_ions","opt_ions",'B'); return; @@ -249,7 +273,7 @@ bool LOOP_ions::force_stress( } else // ions are not converged { - CE.update_istep(istep); + CE.istep = istep; CE.extrapolate_charge(); if(pot.extra_pot=="dm") @@ -363,7 +387,7 @@ xiaohui modify 2014-08-09*/ } else { - CE.update_istep(force_step); + CE.istep = force_step; CE.extrapolate_charge(); if(pot.extra_pot=="dm") @@ -448,11 +472,10 @@ void LOOP_ions::final_scf(void) vdwd2.cal_energy(); en.evdw = vdwd2.get_energy(); } - else if(vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 + else if(vdwd3.vdwD3) //jiyy add 2019-05-18 { - Vdwd3 vdwd3(ucell,vdwd3_para); - vdwd3.cal_energy(); - en.evdw = vdwd3.get_energy(); + vdwd3.energy(); + en.evdw = vdwd3.energy_result; } diff --git a/ABACUS.develop/source/src_lcao/ORB_atomic.cpp b/ABACUS.develop/source/src_lcao/ORB_atomic.cpp index 2cd425c7f9..9d68cbfb44 100644 --- a/ABACUS.develop/source/src_lcao/ORB_atomic.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_atomic.cpp @@ -1,3 +1,7 @@ +//========================================================= +//AUTHOR : liaochen +//DATE : 2008-11-12 +//========================================================= #include "ORB_atomic.h" Vector3 Numerical_Orbital::R1; diff --git a/ABACUS.develop/source/src_lcao/ORB_atomic.h b/ABACUS.develop/source/src_lcao/ORB_atomic.h index 3763daa701..6f4e2defea 100644 --- a/ABACUS.develop/source/src_lcao/ORB_atomic.h +++ b/ABACUS.develop/source/src_lcao/ORB_atomic.h @@ -1,11 +1,12 @@ +//========================================================= +//AUTHOR : liaochen +//DATE : 2008-11-12 +//Last Update : 2009-4-23 +//========================================================= #ifndef NUMERICAL_ORBITAL_H #define NUMERICAL_ORBITAL_H -#include -using namespace std; - -#include "../src_global/intarray.h" -#include "../src_global/vector3.h" +#include "../src_pw/tools.h" #include "ORB_atomic_lm.h" //========================================================= diff --git a/ABACUS.develop/source/src_lcao/ORB_atomic_lm.cpp b/ABACUS.develop/source/src_lcao/ORB_atomic_lm.cpp index f053668714..7a6d724c19 100644 --- a/ABACUS.develop/source/src_lcao/ORB_atomic_lm.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_atomic_lm.cpp @@ -1,8 +1,10 @@ +//========================================================= +//AUTHOR : liaochen, mohan +//DATE : 2008-11-12 +//========================================================= #include "ORB_atomic_lm.h" -#include "../src_global/sph_bessel_recursive.h" -#include "../src_global/lapack_connector.h" -#include "../src_global/timer.h" -#include "../src_global/math_integral.h" +#include "src_global/sph_bessel_recursive.h" +#include "src_global/lapack_connector.h" #include Numerical_Orbital_Lm::Numerical_Orbital_Lm() @@ -25,7 +27,12 @@ Numerical_Orbital_Lm::Numerical_Orbital_Lm() } Numerical_Orbital_Lm::~Numerical_Orbital_Lm() -{} +{ + if(test_deconstructor) + { + cout << " ~Numerical_Orbital_Lm()" << endl; + } +} void Numerical_Orbital_Lm::set_orbital_info ( @@ -210,14 +217,10 @@ void Numerical_Orbital_Lm::extra_uniform(const double &dr_uniform_in) this->psi_uniform.resize(nr_uniform,0); // do interpolation here to make grid more dense - -#ifdef __OPENMP #pragma omp parallel for schedule(static) -#endif for (int ir = 0; ir < this->nr_uniform; ir++) { - const double psi_uniform_tmp = - Mathzone_Add1::Uni_RadialF(VECTOR_TO_PTR(this->psi), this->nr, this->rab[0], ir * dr_uniform); + const double psi_uniform_tmp = Mathzone_Add1::Uni_RadialF(VECTOR_TO_PTR(this->psi), this->nr, this->rab[0], ir * dr_uniform); this->psi_uniform[ir] = psi_uniform_tmp; // this->psi_uniform[ir] = Mathzone::Polynomial_Interpolation(this->psi, this->nr, this->rab[0], ir * dr_uniform); } @@ -393,7 +396,7 @@ void Numerical_Orbital_Lm::cal_kradial(void) integrated_func[ir] = this->psir[ir] * this->r_radial[ir] * jl[ir]; } - Integral::Simpson_Integral( + Mathzone::Simpson_Integral( this->nr, integrated_func, VECTOR_TO_PTR(this->rab), @@ -447,7 +450,7 @@ void Numerical_Orbital_Lm::cal_kradial_sbpool(void) const vector &jlk = jl[ik]; for (int ir = 0; ir < nr; ir++) integrated_func[ir] = psir2[ir] * jlk[ir]; - Integral::Simpson_Integral( + Mathzone::Simpson_Integral( this->nr, VECTOR_TO_PTR(integrated_func), dr, @@ -465,22 +468,16 @@ void Numerical_Orbital_Lm::cal_kradial_sbpool(void) // dr must be all the same for Sph_Bessel_Recursive_Pool const double dr = this->rab[0]; - for( int ir=1; irnr; ++ir ) - { assert( dr == this->rab[ir] ); - } Sph_Bessel_Recursive::D2* pSB = nullptr; for( auto & sb : Sph_Bessel_Recursive_Pool::D2::sb_pool ) - { if( this->dk * dr == sb.get_dx() ) { pSB = &sb; break; } - } - if(!pSB) { Sph_Bessel_Recursive_Pool::D2::sb_pool.push_back({}); @@ -494,45 +491,20 @@ void Numerical_Orbital_Lm::cal_kradial_sbpool(void) vector r_tmp(nr); for( int ir=0; ir!=nr; ++ir ) - { r_tmp[ir] = this->psir[ir] * this->r_radial[ir] * this->rab[ir]; - } - constexpr double one_three=1.0/3.0, two_three=2.0/3.0, four_three=4.0/3.0; - r_tmp[0]*=one_three; - r_tmp[nr-1]*=one_three; - + r_tmp[0]*=one_three; r_tmp[nr-1]*=one_three; for( int ir=1; ir!=nr-1; ++ir ) - { r_tmp[ir] *= (ir&1) ? four_three : two_three; - } -#ifdef __NORMAL - // need to be checked (avoid using Lapack) - for(int ik=0; iknr, VECTOR_TO_PTR(r_tmp), 1, VECTOR_TO_PTR(jl[ik]), 1 ) ; + const double psi_f_tmp = pref * LapackConnector::dot( this->nr, VECTOR_TO_PTR(r_tmp), 1, VECTOR_TO_PTR(jl[ik]), 1 ) ; this->psif[ik] = psi_f_tmp; this->psik[ik] = psi_f_tmp * k_radial[ik]; this->psik2[ik] = this->psik[ik] * k_radial[ik]; } -#endif - return; } // Peize Lin add 2017-12-11 @@ -596,7 +568,7 @@ void Numerical_Orbital_Lm::norm_test(void)const double sumr = 0.0; //double sumk = 0.0; - Integral::Simpson_Integral(this->nr, f, VECTOR_TO_PTR(this->rab), sumr); + Mathzone::Simpson_Integral(this->nr, f, VECTOR_TO_PTR(this->rab), sumr); delete[] f; f = new double[nk]; @@ -605,7 +577,7 @@ void Numerical_Orbital_Lm::norm_test(void)const f[ik] = this->psik[ik] * this->psik[ik]; } -// Integral::Simpson_Integral(this->nk, f, this->k_radial, sumk); +// Mathzone::Simpson_Integral(this->nk, f, this->k_radial, sumk); //means nothing. //ofs_running << setw(12) << sumk << endl; diff --git a/ABACUS.develop/source/src_lcao/ORB_control.cpp b/ABACUS.develop/source/src_lcao/ORB_control.cpp index a094b42411..302e93083f 100644 --- a/ABACUS.develop/source/src_lcao/ORB_control.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_control.cpp @@ -1,32 +1,22 @@ -//#include "../src_pw/tools.h" +#include "../src_pw/tools.h" +#include "../src_pw/global.h" #include "ORB_control.h" -//#include "src_global/sltk_atom_arrange.h" +#include "src_global/sltk_atom_arrange.h" #include "ORB_gen_tables.h" #include "build_st_pw.h" -#include "../src_pdiag/pdiag_double.h" - -//#include "../src_pw/global.h" ORB_control::ORB_control() {} ORB_control::~ORB_control() -{} +{ + if(test_deconstructor) + { + cout << " ~ORB_control()" << endl; + } +} -void ORB_control::set_orb_tables( - ORB_gen_tables &OGT, - LCAO_Orbitals &orb, - const int &ntype, // mohan add 2021-04-26 - const int &lmax, // mohan add 2021-04-26 - const double &lcao_ecut_in, // mohan add 2021-04-16 - const double &lcao_dk_in, // mohan add 2021-04-16 - const double &lcao_dr_in, // mohan add 2021-04-16 - const double &lcao_rmax_in, // mohan add 2021-04-16 - const double &lat0, - const int &out_descriptor, - const int &out_r_matrix, - const int &Lmax_exx, - const int &my_rank) // mohan add 2021-04-26 +void ORB_control::set_orb_tables(void) { TITLE("ORB_control","set_orb_tables"); timer::tick("ORB_control","set_orb_tables",'B'); @@ -35,27 +25,7 @@ void ORB_control::set_orb_tables( // (1) FUNCTION : use 'info' to generate 'Numerical Orbital' // (1) RESULT : We have 'Numerical Orbital' for calculate S-table and T-table. //============================================================================= - - // mohan add 2021-04-16 - assert(ntype>0); - assert(lmax>=0); - assert(lcao_ecut_in>0.0); - assert(lcao_dk_in>0.0); - assert(lcao_dr_in>0.0); - assert(lcao_rmax_in>0.0); - - // mohan add 2021-04-16 - orb.ecutwfc = lcao_ecut_in; - orb.dk = lcao_dk_in; - orb.dR = lcao_dr_in; - orb.Rmax = lcao_rmax_in; - - orb.Read_Orbitals( - ntype, - lmax, - out_descriptor, - out_r_matrix, - my_rank); + ORB.Read_Orbitals(); if(CALCULATION=="test") { @@ -64,7 +34,7 @@ void ORB_control::set_orb_tables( } //============================================================================= - // (2) FUNCTION : Generate Gaunt_Coefficients and S-table using OGT.init + // (2) FUNCTION : Generate Gaunt_Coefficients and S-table using UOT.init // Must have 'Numerical Orbital' infomation // (2) RESULT : we have tabulated S table for use. //============================================================================= @@ -73,30 +43,23 @@ void ORB_control::set_orb_tables( // 1: generate overlap table // 2: generate kinetic table // 3: generate overlap & kinetic table - OGT.gen_tables(job0, orb, Lmax_exx, out_descriptor); + UOT.gen_tables(job0); // init lat0, in order to interpolated value from this table. - - assert(lat0>0.0); - OGT.set_unit(lat0); + UOT.set_unit(ucell.lat0); timer::tick("ORB_control","set_orb_tables",'B'); return; } -void ORB_control::clear_after_ions( - ORB_gen_tables &OGT, - LCAO_Orbitals &orb, - const int &out_descriptor) +void ORB_control::clear_after_ions(void) { TITLE("ORB_control","clear_after_ions"); - OGT.MOT.Destroy_Table(orb); - OGT.tbeta.Destroy_Table_Beta(orb); - - //caoyu add 2021-03-18 - if (out_descriptor>0) - { - OGT.talpha.Destroy_Table_Alpha(); + UOT.MOT.Destroy_Table(); + UOT.tbeta.Destroy_Table_Beta(); + //caoyu add 2021-03-18 + if (INPUT.out_descriptor && BASIS_TYPE == "lcao") { + UOT.talpha.Destroy_Table_Alpha(); } return; } diff --git a/ABACUS.develop/source/src_lcao/ORB_control.h b/ABACUS.develop/source/src_lcao/ORB_control.h index 4fbc0aa075..c69397bc1d 100644 --- a/ABACUS.develop/source/src_lcao/ORB_control.h +++ b/ABACUS.develop/source/src_lcao/ORB_control.h @@ -1,8 +1,14 @@ +//========================================================== +// AUTHOR : mohan, ywcui +// Last Update: 2021-02-10 +//========================================================== #ifndef ORB_CONTROL_H #define ORB_CONTROL_H +#include "../src_pw/tools.h" + #include "ORB_gen_tables.h" -#include "ORB_read.h" +#include "../src_pdiag/pdiag_double.h" class ORB_control { @@ -13,25 +19,8 @@ class ORB_control ~ORB_control(); // Generate the S(overlap),T,NL matrix. - void set_orb_tables( - ORB_gen_tables &OGT, - LCAO_Orbitals &orb, - const int &ntype, // number of speceies, mohan add 2021-04-26 - const int &lmax, // value of Lmax for basis, mohan add 2021-04-26 - const double &lcao_ecut_in, // mohan add 2021-04-16 - const double &lcao_dk_in, // mohan add 2021-04-16 - const double &lcao_dr_in, // mohan add 2021-04-16 - const double &lcao_rmax_in, // mohan add 2021-04-16 - const double &lat0, - const int &out_descriptor, // mohan add 2021-04-25 - const int &out_r_matrix, // mohan add 2021-04-26 - const int &Lmax_exx, - const int &my_rank); // mohan add 2021-04-26; - - void clear_after_ions( - ORB_gen_tables &OGT, - LCAO_Orbitals &orb, - const int &out_descriptor); + void set_orb_tables(); + void clear_after_ions(); }; #endif diff --git a/ABACUS.develop/source/src_lcao/ORB_gaunt_table.cpp b/ABACUS.develop/source/src_lcao/ORB_gaunt_table.cpp index 411b3cd502..b36b373ff0 100644 --- a/ABACUS.develop/source/src_lcao/ORB_gaunt_table.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_gaunt_table.cpp @@ -1,12 +1,4 @@ -#include -#include #include "ORB_gaunt_table.h" -#include "../src_global/timer.h" -#include "../src_global/memory.h" -#include "../src_global/mathzone.h" -#include "../src_global/global_function.h" -#include "../src_global/vector3.h" -#include "../src_global/constants.h" ORB_gaunt_table::ORB_gaunt_table(){} ORB_gaunt_table::~ORB_gaunt_table(){} @@ -45,30 +37,64 @@ void ORB_gaunt_table::init_Gaunt(const int &lmax) Gaunt_Coefficients(dim1, dim2, dim) = this->Get_Gaunt_SH (L1, m1, L2, m2, L, m); - }// m2 - }// L2 - }// m1 - }// L1 - }// m - }// L + + /* + if (dim1 == 1 && dim2 == 1 && dim == 4) + { + cout << "\nGaunt_Coef = " << Gaunt_Coefficients (dim1, dim2, dim) << endl; + cout << "\nGet_Gaunt_SH = " << Get_Gaunt_SH (L1, m1, L2, m2, L, m) << endl; + } + */ + + // Gaunt_Coefficients(dim1, dim2, dim) = + // this->Cal_Gaunt_single(L1, m1, L2, m2, L, m, 0.0, PI, 0.0, TWO_PI); + + //test +// double G_revers = this->Cal_Gaunt_single(L2, m2, L1, m1, L, m, 0.0, pi, 0.0, tpi); + +// cout << Gaunt_Coefficients(dim1, dim2, dim3) << setw(20) << G_revers << endl; + + /* + //test + int M1, M2, M; + if(m1 % 2 == 0) M1 = - m1 / 2; + else M1 = (m1+1) / 2; + if(m2 % 2 == 0) M2 = - m2 / 2; + else M2 = (m2+1) / 2; + if(m % 2 == 0) M = - m / 2; + else M = (m+1) / 2; + */ + + /* + double G1 = Get_Gaunt_SH(L1, m1, L2, m2, L, m); + + if( fabs(Gaunt_Coefficients(dim1, dim2, dim) - G1) > 1e-5) + { + cout << "\nl1 = " << L1 << " m1 = " << m1 << " l2 = " << L2 << " m2 = " << m2 + << " L = " << L << " M = " << m << endl; + + cout << Gaunt_Coefficients(dim1, dim2, dim) << setw(20) << G1 << setw(20) + << Gaunt_Coefficients(dim1, dim2, dim) - G1 << endl; + } + */ + } + } + } + } + } + } timer::tick("ORB_gaunt_table", "init_Gaunt",'D'); return; } - double ORB_gaunt_table::Cal_Gaunt_single ( - const int &L1, - const int &m1, - const int &L2, - const int &m2, - const int &L, - const int &m, - const double &s1, - const double &e1, - const double &s2, - const double &e2 + const int &L1, const int &m1, + const int &L2, const int &m2, + const int &L, const int &m, + const double &s1, const double &e1, + const double &s2, const double &e2 ) { timer::tick("ORB_gaunt_table", "Cal_Gaunt_single"); @@ -95,6 +121,7 @@ double ORB_gaunt_table::Cal_Gaunt_single for (int j = 0;j < 16;j++) { double theta = ((s1 + e1) + (e1 - s1) * absc[i]) / 2; + //double phi = ((s2 + e2) + (e2 - s2) * absc[j]) / 2; result += weight[i] * weight[j] * sin(theta) * this->Ylm_Gaunt( this->get_lm_index(L1, m1), 16 * i + j) * @@ -108,14 +135,11 @@ double ORB_gaunt_table::Cal_Gaunt_single return result; } - void ORB_gaunt_table::init_Ylm_Gaunt ( const int &lmax, - const double &s1, - const double &e1, - const double &s2, - const double &e2 + const double &s1, const double &e1, + const double &s2, const double &e2 ) { TITLE("ORB_gaunt_table", "init_Ylm_Gaunt"); @@ -129,6 +153,12 @@ void ORB_gaunt_table::init_Ylm_Gaunt 0.09501250983763744, 0.2816035507792589, 0.4580167776572274, 0.6178762444026438, 0.755404408355003, 0.8656312023878318, 0.9445750230732326, 0.9894009349916499 }; + //static double weight[16] = { + // 0.02715245941175406, 0.06225352393864778, 0.0951585116824929, 0.1246289712555339, + // 0.1495959888165768, 0.1691565193950026, 0.1826034150449236, 0.1894506104550685, + // 0.1894506104550685, 0.1826034150449236, 0.1691565193950026, 0.1495959888165768, + // 0.1246289712555339, 0.0951585116824929, 0.06225352393864778, 0.02715245941175406 }; + //initialization of ylm_map Vector3 g_gaunt[256]; @@ -152,25 +182,21 @@ void ORB_gaunt_table::init_Ylm_Gaunt return; } - -int ORB_gaunt_table::get_lm_index( - const int l, - const int m) +int ORB_gaunt_table::get_lm_index(const int l, const int m) { return l*l+m; } - /********************** //Rasch and Yu's Method ***********************/ + //total pointers int ORB_gaunt_table::P_EL(const int& L) { return (L+1) * (L+2) * (L+3) * (L+4) / 24; } - //effective pointers int ORB_gaunt_table::EP_EL(const int& L) { @@ -178,7 +204,6 @@ int ORB_gaunt_table::EP_EL(const int& L) else return (L+1) * (L+3) * (L+5) * (3*L+5) / 192; } - int ORB_gaunt_table::index_func ( const int& l1, @@ -194,7 +219,6 @@ int ORB_gaunt_table::index_func return aux1 + aux2 + aux3 + m3; } - void ORB_gaunt_table::init_Gaunt_CH(const int& Lmax) { TITLE("ORB_gaunt_table","init_Gaunt_CH"); @@ -248,16 +272,15 @@ void ORB_gaunt_table::init_Gaunt_CH(const int& Lmax) } ic1++; - }// m3 - }// l3 - }// l2 - } // l1 + } + } + } + } timer::tick("ORB_gaunt_table","init_Gaunt_CH",'D'); return; } - //using wigner 3j expression double ORB_gaunt_table::Calc_Gaunt_CH ( @@ -301,7 +324,6 @@ double ORB_gaunt_table::Calc_Gaunt_CH timer::tick("ORB_gaunt_table","Calc_Gaunt_CH"); } - double ORB_gaunt_table::Get_Gaunt_CH ( const int& l1, @@ -360,7 +382,6 @@ double ORB_gaunt_table::Get_Gaunt_CH catch( out_of_range ){ return 0; } } - //Input value //m1, m2, m3 are restricted within 0 to 2l+1 //and should be transformed first @@ -445,6 +466,19 @@ double ORB_gaunt_table::Get_Gaunt_SH timer::tick("ORB_gaunt_table","Get_Gaunt_SH"); } +/* // Peize Lin delete 2016-08-26 +void ORB_gaunt_table::ZEROS() +{ + for(int ir = 0; ir < 5000; ir++) + { + for(int ic = 0; ic < 30; ic++) + { + Gaunt_CH[ir][ic] = 0.0; + } + } + return; +} +*/ double ORB_gaunt_table::Fact(const int& n) { @@ -456,12 +490,7 @@ double ORB_gaunt_table::Fact(const int& n) return val; } - -void ORB_gaunt_table::Swap( - int& l1, - int& m1, - int& l2, - int & m2) +void ORB_gaunt_table::Swap(int& l1, int& m1, int& l2, int & m2) { int tmp1, tmp2; if(l1 >= l2) return; @@ -479,7 +508,6 @@ void ORB_gaunt_table::Swap( return; } - int ORB_gaunt_table::Index_M(const int& m) { if(m % 2 == 0) return (- m / 2); diff --git a/ABACUS.develop/source/src_lcao/ORB_gaunt_table.h b/ABACUS.develop/source/src_lcao/ORB_gaunt_table.h index 0f0b265eb3..aa09f9c51e 100644 --- a/ABACUS.develop/source/src_lcao/ORB_gaunt_table.h +++ b/ABACUS.develop/source/src_lcao/ORB_gaunt_table.h @@ -1,9 +1,12 @@ +//========================================================= +//AUTHOR : Mohan +//DATE : 2009-04-23 +//========================================================= #ifndef ORB_GAUNT_TABLE_H #define ORB_GAUNT_TABLE_H +#include "../src_pw/tools.h" #include -#include "../src_global/realarray.h" -#include "../src_global/matrix.h" class ORB_gaunt_table { @@ -56,64 +59,52 @@ class ORB_gaunt_table //============================================================ // (1) Make Ylm_Gaunt Table. //============================================================ - void init_Ylm_Gaunt( - const int &lmax, - const double &s1, - const double &e1, - const double &s2, - const double &e2); + void init_Ylm_Gaunt(const int &lmax, const double &s1,const double &e1, + const double &s2,const double &e2); //============================================================ // (2) Use Ylm_Gaunt to calculate Gaunt Coefficinets element //============================================================ double Cal_Gaunt_single( - const int &l1, - const int &m1, - const int &l2, - const int &m2, - const int &l, - const int &m, - const double &s1, - const double &e1, - const double &s2, - const double &e2); + const int &l1, const int &m1, + const int &l2, const int &m2, + const int &l, const int &m, + const double &s1, const double &e1, + const double &s2, const double &e2); //============================================================ // (3) Make the whole Gaunt Coefficients table //============================================================ void init_Gaunt(const int &lmax); + //======================================================== // Small function //======================================================== static int get_lm_index(const int l, const int m); - static int Index_M(const int& m); private: - // Index Function - // Yu's mehtod + //Index Function + //Yu's mehtod // Peize Lin delete void ZEROS(); 2016-08-26 int P_EL(const int& L); - int EP_EL(const int& L); - int index_func( - const int& l1, - const int& l2, - const int& l3, - const int& m3 ); + const int& l1, + const int& l2, + const int& l3, + const int& m3 ); double Fact(const int& n); - void Swap( - int& l1, - int& m1, - int& l2, - int& m2 ); - + int& l1, + int& m1, + int& l2, + int& m2 ); + //2*Lmax+1 std::map> Gaunt_CH; // Peize Lin update 2016-08-26 diff --git a/ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp b/ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp index e1e0eab6a7..c9b2ff6a32 100644 --- a/ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_gen_tables.cpp @@ -1,1045 +1,1003 @@ -#include "ORB_read.h" -#include "ORB_gen_tables.h" -#include "../src_global/ylm.h" - -// here is a member of ORB_gen_tables class -ORB_gen_tables UOT; - -ORB_gen_tables::ORB_gen_tables() {} -ORB_gen_tables::~ORB_gen_tables() {} - -// call in hamilt_linear::init_before_ions. -void ORB_gen_tables::gen_tables( - const int &job0, - LCAO_Orbitals &orb, - const int &Lmax_exx, - const int &out_descriptor) -{ - TITLE("ORB_gen_tables", "gen_tables"); - timer::tick("ORB_gen_tables", "gen_tables", 'C'); - - ofs_running << "\n SETUP THE TWO-CENTER INTEGRATION TABLES" << endl; - - //========================================= - // (1) MOT: make overlap table. - //========================================= - MOT.allocate( - orb.get_ntype(), // number of atom types - orb.get_lmax(), // max L used to calculate overlap - orb.get_kmesh(), // kpoints, for integration in k space - orb.get_Rmax(), // max value of radial table - orb.get_dR(), // delta R, for making radial table - orb.get_dk()); // delta k, for integration in k space - - tbeta.allocate( - orb.get_ntype(), // number of atom types - orb.get_lmax(), // max L used to calculate overlap - orb.get_kmesh(), // kpoints, for integration in k space - orb.get_Rmax(), // max value of radial table - orb.get_dR(), // delta R, for making radial table - orb.get_dk()); // delta k, for integration in k space - - //caoyu add 2021-03-18 - //mohan update 2021-04-22 - if (out_descriptor>0) - { - talpha.allocate( - orb.get_ntype(), // number of atom types - orb.get_lmax(), // max L used to calculate overlap - orb.get_kmesh(), // kpoints, for integration in k space - orb.get_Rmax(), // max value of radial table - orb.get_dR(), // delta R, for making radial table - orb.get_dk()); // delta k, for integration in k space - } - - // OV: overlap - MOT.init_OV_Tpair(orb); - MOT.init_OV_Opair(orb); - - // NL: nonlocal - tbeta.init_NL_Tpair(); - tbeta.init_NL_Opair(orb); // add 2009-5-8 - - //caoyu add 2021-03-18 - // DS: Descriptor - if (out_descriptor>0) - { - talpha.init_DS_Opair(); - talpha.init_DS_2Lplus1(); - } - - //========================================= - // (2) init Ylm Coef - //========================================= - //liaochen add 2010/4/29 - Ylm::set_coefficients(); - - // PLEASE add explanations for all options of 'orb_num' and 'mode' - // mohan add 2021-04-03 - // Peize Lin update 2016-01-26 - int orb_num = 2; // - int mode = 1; // 1: and - int Lmax_used = 0; - int Lmax = 0; - - MOT.init_Table_Spherical_Bessel(orb_num, mode, Lmax_used, Lmax, Lmax_exx); - - //calculate S(R) for interpolation - MOT.init_Table(job0, orb); - tbeta.init_Table_Beta(MOT.pSB); // add 2009-5-8 - - //caoyu add 2021-03-18 - if (out_descriptor>0) - { - talpha.init_Table_Alpha(MOT.pSB); - //talpha.print_Table_DSR(); - } - - //========================================= - // (3) make Gaunt coefficients table - //========================================= - - const int lmax = (Lmax_used - 1) / 2; - //MGT.init_Ylm_Gaunt(orb.get_lmax()+1, 0.0,PI,0.0,TWO_PI); - MGT.init_Gaunt_CH(lmax); - //MGT.init_Gaunt(orb.get_lmax()+1); - MGT.init_Gaunt(lmax); - - timer::tick("ORB_gen_tables", "gen_tables", 'C'); - return; -} - -void ORB_gen_tables::snap_psibeta( - double nlm[], - const int &job, - const Vector3 &R1, - const int &T1, - const int &L1, - const int &m1, - const int &N1, - const Vector3 &R2, - const int &T2, - const int &L2, - const int &m2, - const int &N2, - const Vector3 &R0, // The projector. - const int &T0, - const matrix &dion, // mohan add 2021-04-25 - complex *nlm1, - const int is) const -{ - //TITLE ("ORB_gen_tables","snap_psibeta"); - - //optimized by zhengdy-soc - if (NSPIN == 4 && ORB.Beta[T0].get_count_soc(is) == 0) - { - return; - } - - timer::tick("ORB_gen_tables", "snap_psibeta", 'X'); - - bool has_so = 0; - if (ORB.Beta[T0].get_count_soc(0) > 0) - { - has_so = 1; - } - - const int nproj = ORB.nproj[T0]; - assert(nproj>0); // mohan add 2021-04-25 - - bool *calproj = new bool[nproj]; - int *rmesh1 = new int[nproj]; - int *rmesh2 = new int[nproj]; - - //rcut of orbtials and projectors - const double Rcut1 = ORB.Phi[T1].getRcut(); - const double Rcut2 = ORB.Phi[T2].getRcut(); - - //in our calculation, we always put orbital phi at the left side of - //because = - const Vector3 dRa = (R0 - R1) * this->lat0; - const Vector3 dRb = (R0 - R2) * this->lat0; - - double distance10 = dRa.norm(); - double distance20 = dRb.norm(); - - // mohan add 2011-03-10 - // because the table length is different accordint to each length - // of projector, so sometimes some shorter projectors need not be - // calculated. - bool all_out = true; - for (int ip = 0; ip < nproj; ip++) - { - const double Rcut0 = ORB.Beta[T0].Proj[ip].getRcut(); - if (distance10 > (Rcut1 + Rcut0) || distance20 > (Rcut2 + Rcut0)) - { - calproj[ip] = false; - } - else - { - all_out = false; - calproj[ip] = true; - //length of table for interpolation - rmesh1[ip] = tbeta.get_rmesh(Rcut1, Rcut0); - rmesh2[ip] = tbeta.get_rmesh(Rcut2, Rcut0); - } - } - - if (all_out) - { - delete[] calproj; - delete[] rmesh1; - delete[] rmesh2; - timer::tick("ORB_gen_tables", "snap_psibeta", 'X'); - return; - } - - //FOR INTERPOLATION - double *curr; //current pointer - - double psa = distance10 / tbeta.dr; - int iqa = static_cast(psa); - double x0a = psa - static_cast(iqa); - double x1a = 1.0 - x0a; - double x2a = 2.0 - x0a; - double x3a = 3.0 - x0a; - double x123a = x1a * x2a * x3a / 6.0; - double x120a = x1a * x2a * x0a / 6.0; - double x032a = x0a * x3a * x2a / 2.0; - double x031a = x0a * x3a * x1a / 2.0; - - double psb = distance20 / tbeta.dr; - int iqb = (int)psb; - double x0b = psb - (double)iqb; - double x1b = 1.0 - x0b; - double x2b = 2.0 - x0b; - double x3b = 3.0 - x0b; - - double x123b = x1b * x2b * x3b / 6.0; - double x120b = x1b * x2b * x0b / 6.0; - double x032b = x0b * x3b * x2b / 2.0; - double x031b = x0b * x3b * x1b / 2.0; - - //UNIT VECTOR - - //double unit_vec_dRa[3]; - //unit_vec_dRa[0] = dRa.x; - //unit_vec_dRa[1] = dRa.y; - //unit_vec_dRa[2] = dRa.z; - - double unit_vec_dRb[3]; - unit_vec_dRb[0] = dRb.x; - unit_vec_dRb[1] = dRb.y; - unit_vec_dRb[2] = dRb.z; - - //special case for R = 0; - const double tiny1 = 1e-12; - const double tiny2 = 1e-10; - - if (distance10 < tiny1) - { - distance10 += tiny1; - } - if (distance20 < tiny1) - { - distance20 += tiny1; - } - - // Find three dimension of 'Table_NR' ' - // Notice!!! T1 must be orbital, - // T0 must be nonlocal orbital - // usage : pairs_nonlocal_type(T1 : orbital, T0 : projector); - const int Tpair1 = tbeta.NL_Tpair(T1, T0); - const int Tpair2 = tbeta.NL_Tpair(T2, T0); - const int T1_2Lplus1 = tbeta.NL_L2plus1(T1, T0); - const int T2_2Lplus1 = tbeta.NL_L2plus1(T2, T0); - - //gaunt index - const int gindex1 = L1 * L1 + m1; - const int gindex2 = L2 * L2 + m2; - - // Peize Lin change rlya, rlyb, grlyb 2016-08-26 - vector rlya; - vector rlyb; - vector> grlyb; - - Ylm::rl_sph_harm(T1_2Lplus1 - 1, dRa.x, dRa.y, dRa.z, rlya); - if (job == 0) - { - Ylm::rl_sph_harm(T2_2Lplus1 - 1, dRb.x, dRb.y, dRb.z, rlyb); - } - else - { - Ylm::grad_rl_sph_harm(T2_2Lplus1 - 1, dRb.x, dRb.y, dRb.z, rlyb, grlyb); - } - //============================================================================== - // Formula : T1 T0 T0 T2 - // sum_{L0}sum_{m0} - // D_{L0,L0} - //============================================================================== - //double v = 0.0; - - // mohan update 2011-03-07 - int nprojections = 1; - if (has_so) - { - nprojections = ORB.Beta[T0].get_nproj_soc(); - } - - vector> term_a_nc(nprojections, {0, 0}); // Peize Lin change ptr to vector at 2020.01.31 - vector> term_b_nc(nprojections, {0, 0}); // Peize Lin change ptr to vector at 2020.01.31 - int ip = -1; - - for (int nb = 0; nb < nproj; nb++) - { - if (!calproj[nb]) - { - continue; - } - - const int L0 = ORB.Beta[T0].getL_Beta(nb); - //const int next_ip = 2* L0 +1; - - //------------------------------------------------------------------- - // we should consider move iterations for psi1 and psi2 from cal_fvnl_dbeta - // to here --- 2021/03/20 mohan chen - //------------------------------------------------------------------- - - // - const int Opair1 = tbeta.NL_Opair(Tpair1, L1, N1, nb); - // - const int Opair2 = tbeta.NL_Opair(Tpair2, L2, N2, nb); - - for (int m0 = 0; m0 < 2 * L0 + 1; m0++) - { - ++ip; - int gindex0 = L0 * L0 + m0; - - //loop of {lmn} - double term_a = 0.0; - double term_b = 0.0; - double term_c[3] = {0, 0, 0}; - - //============= - // FIRST PART - //============= - for (int L = 0; L < T1_2Lplus1; L++) - { - //triangle rule for gaunt coefficients - int AL = L1 + L0; - int SL = abs(L1 - L0); - if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) - { - continue; - } - - //prefac = (i)^{lphi - lbeta - l} - //R0-R1 ==> - double i_exp = pow(-1.0, (L1 - L0 - L) / 2); - double rl1 = pow(distance10, L); - double Interp_Vnla = 0.0; - if (distance10 > tiny2) - { - curr = tbeta.Table_NR[0][Tpair1][Opair1][L]; - if (iqa >= rmesh1[nb] - 4) - { - Interp_Vnla = 0.0; - } - else - { - Interp_Vnla = i_exp * (x123a * curr[iqa] - + x120a * curr[iqa + 3] - + x032a * curr[iqa + 1] - - x031a * curr[iqa + 2]); - } - Interp_Vnla /= rl1; - } - else - { - Interp_Vnla = i_exp * tbeta.Table_NR[0][Tpair1][Opair1][L][0]; - } - - //------------------------------------------ - // Overlap value = S_from_table * G * Ylm - //------------------------------------------ - for (int m = 0; m < 2 * L + 1; m++) - { - int gindexa = L * L + m; - //double tmpGaunt = this->MGT.Get_Gaunt_SH(L1, m1, L0, m0, L, m); - double tmpGaunt = this->MGT.Gaunt_Coefficients(gindex1, gindex0, gindexa); - term_a += tmpGaunt * Interp_Vnla * rlya[MGT.get_lm_index(L, m)]; - } - } //end L - - //============= - // SECOND PART - //============= - for (int L = 0; L < T2_2Lplus1; L++) - { - //triangle rule for gaunt coefficients - int AL = L2 + L0; - int SL = abs(L2 - L0); - if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) - { - continue; - } - - double Interp_Vnlb = 0.0; - double Interp_Vnlc = 0.0; - - //prefac - double i_exp = pow(-1.0, (L2 - L0 - L) / 2); - double rl2 = pow(distance20, L); - - if (distance20 > tiny2) - { - curr = tbeta.Table_NR[0][Tpair2][Opair2][L]; - - if (iqb >= rmesh2[nb] - 4) - { - Interp_Vnlb = 0.0; - } - else - { - Interp_Vnlb = i_exp * (x123b * curr[iqb] - + x120b * curr[iqb + 3] - + x032b * curr[iqb + 1] - - curr[iqb + 2] * x031b); - } - - Interp_Vnlb /= rl2; - } - else - { - Interp_Vnlb = i_exp * tbeta.Table_NR[0][Tpair2][Opair2][L][0]; - }// end if(distance20) - - if (job == 1) // 1 means calculate the derivative part. - { - if (distance20 > tiny2) - { - curr = tbeta.Table_NR[1][Tpair2][Opair2][L]; - - if (iqb >= rmesh2[nb] - 4) - { - Interp_Vnlc = 0.0; - } - else - { - Interp_Vnlc = i_exp * (x123b * curr[iqb] - + x120b * curr[iqb + 3] - + x032b * curr[iqb + 1] - - curr[iqb + 2] * x031b); - } - Interp_Vnlc = Interp_Vnlc / pow(distance20, L) - Interp_Vnlb * L / distance20; - } - else - { - Interp_Vnlc = 0.0; - } - } // end job==1 - - // sum up the second part. - for (int m = 0; m < 2 * L + 1; m++) - { - int gindexb = L * L + m; - //double tmpGaunt = this->MGT.Get_Gaunt_SH(L0, m0, L2, m2, L, m); - double tmpGaunt = this->MGT.Gaunt_Coefficients(gindex0, gindex2, gindexb); - const int lm = MGT.get_lm_index(L, m); - - switch (job) - { - case 0: // calculate the overlap part. - { - term_b += tmpGaunt * Interp_Vnlb * rlyb[lm]; - break; - } - case 1: // calculate the derivative part. - { - double tt1 = tmpGaunt * Interp_Vnlc * rlyb[lm] / distance20; - double tt2 = tmpGaunt * Interp_Vnlb; - - for (int ir = 0; ir < 3; ir++) - { - term_c[ir] += tt1 * unit_vec_dRb[ir] + tt2 * grlyb[lm][ir]; - } - - break; - } - default: - break; - } - } // end m of SECOND PART - } // end L of SECOND PART - - //added by zhengdy-soc, store them for soc case - if (has_so) - { - term_a_nc[ip] = term_a; - term_b_nc[ip] = term_b; - } - - //=============================================== - // THIRD PART: SUM THE VALUE FROM ALL PROJECTS. - //=============================================== - switch (job) - { - case 0: //calculate the overlap part. - { - if (!has_so) - { - nlm[0] += term_a * term_b * dion(nb, nb); //LiuXh 2016-01-14 - } - break; - } - case 1: //calculate the derivative part. - { - for (int jr = 0; jr < 3; jr++) - { - if (!has_so) - { - nlm[jr] += term_c[jr] * term_a * dion(nb, nb); //LiuXh 2016-01-14 - } - } - break; - } - default: - break; - } - - } // end m0 - }// end nb - - //zhengdy-soc, calculate non-local term - if (has_so) - { - switch (job) - { - case 0: //overlap part - for (int no = 0; no < ORB.Beta[T0].get_count_soc(is); no++) - { - const int p1 = ORB.Beta[T0].get_index1_soc(is, no); - const int p2 = ORB.Beta[T0].get_index2_soc(is, no); - if (NSPIN == 4 && nlm1 != NULL) - { - nlm1[is] += term_a_nc[p1] * term_b_nc[p2] * ORB.Beta[T0].getCoefficient_D_so(is, p2, p1); - } - else if (NSPIN != 4) - { - nlm[0] += (term_a_nc[p1] * term_b_nc[p2] * ORB.Beta[T0].getCoefficient_D_so(0, p2, p1)).real(); - } - else - { - WARNING_QUIT("ORB_gen_tables::snap_psibeta", "Conflict! Didn't count non-local part"); - } - } - break; - case 1: //need to be added later - { - break; - } - default: - break; - } - } - - delete[] calproj; - delete[] rmesh1; - delete[] rmesh2; - - timer::tick("ORB_gen_tables", "snap_psibeta", 'X'); - return; -} - -void ORB_gen_tables::snap_psipsi( - double olm[], - const int &job, //0, 1 - const char &dtype, // derivative type: S or T - const Vector3 &R1, - const int &T1, - const int &L1, - const int &m1, - const int &N1, - const Vector3 &R2, - const int &T2, - const int &L2, - const int &m2, - const int &N2, - complex *olm1) const -{ - //TITLE("ORB_gen_tables","snap_psipsi"); - //timer::tick ("ORB_gen_tables", "snap_psipsi"); - if (job != 0 && job != 1) - { - WARNING_QUIT("ORB_gen_tables::snap_psipsi", "job must be equal to 0 or 1!"); - } - - Numerical_Orbital::set_position(R1, R2); - assert(this->lat0 > 0.0); - - // (1) get distance between R1 and R2 (a.u.) - // judge if there exist overlap - double distance = Numerical_Orbital::get_distance() * this->lat0; - - const double Rcut1 = ORB.Phi[T1].getRcut(); - const double Rcut2 = ORB.Phi[T2].getRcut(); - - if (job == 0) - ZEROS(olm, 1); - else if (job == 1) - ZEROS(olm, 3); - - if (distance > (Rcut1 + Rcut2)) - return; - - //if distance == 0 - //\int psi(r) psi(r-R) dr independent of R if R == 0 - //distance += tiny1 avoid overflow during calculation - const double tiny1 = 1e-12; - const double tiny2 = 1e-10; - if (distance < tiny1) - distance += tiny1; - - // (2) if there exist overlap, calculate the mesh number - // between two atoms - const int rmesh = this->MOT.get_rmesh(Rcut1, Rcut2); - - // (3) Find three dimension of 'Table_S' or 'Table_T' - // dim1 : type pairs, - // dim2 : radial orbital pairs, - // dim3 : find lmax between T1 and T2, and get lmax*2+1 - const int dim1 = this->MOT.OV_Tpair(T1, T2); - const int dim3 = this->MOT.OV_L2plus1(T1, T2); //2*lmax+1 - - int dim2; - if (T1 <= T2) - { - dim2 = this->MOT.OV_Opair(dim1, L1, L2, N1, N2); - } - else - { - dim2 = this->MOT.OV_Opair(dim1, L2, L1, N2, N1); - } - - // Find the needed Ylm(dR) dimension - const int nlm = dim3 * dim3; //(2lmax+1)*(2lmax+!) - - //Gaunt Index - const int gindex1 = L1 * L1 + m1; - const int gindex2 = L2 * L2 + m2; - - assert(nlm < 400); - // Peize Lin change rly, grly 2016-08-26 - vector rly; - vector> grly; - - // double *ylm = new double[nlm]; - // dR = R1 - R2; - double arr_dR[3]; - arr_dR[0] = Numerical_Orbital::getX() * this->lat0; - arr_dR[1] = Numerical_Orbital::getY() * this->lat0; - arr_dR[2] = Numerical_Orbital::getZ() * this->lat0; - - //double xdr = arr_dR[0] / distance; - //double ydr = arr_dR[1] / distance; - //double zdr = arr_dR[2] / distance; - - //======================= - // *r**l*Ylm_real - // include its derivations - //======================= - if (job == 0) - { - // Ylm::rlylm(dim3, arr_dR[0], arr_dR[1], arr_dR[2], rly); - // Ylm::sph_harm (dim3-1, xdr, ydr, zdr, rly); - Ylm::rl_sph_harm(dim3 - 1, arr_dR[0], arr_dR[1], arr_dR[2], rly); - } - else - { - // Ylm::rlylm(dim3, arr_dR[0], arr_dR[1], arr_dR[2], rly, grly); - Ylm::grad_rl_sph_harm(dim3 - 1, arr_dR[0], arr_dR[1], arr_dR[2], rly, grly); - } - - switch (dtype) - { - case 'S': - for (int L = 0; L < dim3; L++) //maxL = dim3-1 - { - //=========================================================== - // triangle rule for L and sum of L, L1, L2 should be even - //=========================================================== - int AL = L1 + L2; - int SL = abs(L1 - L2); - - if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) - continue; - - double Interp_Slm = 0.0; - double Interp_dSlm = 0.0; - double tmpOlm0 = 0.0; - double tmpOlm1 = 0.0; - - // prefactor - double i_exp = pow(-1.0, (L1 - L2 - L) / 2); - double rl = pow(distance, L); - - if (distance > tiny2) - { - Interp_Slm = i_exp * Mathzone::Polynomial_Interpolation( - MOT.Table_SR[0][dim1][dim2][L], rmesh, MOT.dr, distance); - Interp_Slm /= rl; - } - else // distance = 0.0; - { - Interp_Slm = i_exp * MOT.Table_SR[0][dim1][dim2][L][0]; - } - - if (job == 1) //calculate the derivative. - { - if (distance > tiny2) - { - Interp_dSlm = i_exp * Mathzone::Polynomial_Interpolation( - MOT.Table_SR[1][dim1][dim2][L], rmesh, MOT.dr, distance); - Interp_dSlm = Interp_dSlm / pow(distance, L) - Interp_Slm * L / distance; - } - else - { - Interp_dSlm = 0.0; - } - } - - for (int m = 0; m < 2 * L + 1; m++) - { - int gindex = L * L + m; - // double tmpGaunt1 = MGT.Get_Gaunt_SH(L1, m1, L2, m2, L, m); - double tmpGaunt = MGT.Gaunt_Coefficients(gindex1, gindex2, gindex); - - tmpOlm0 = Interp_Slm * tmpGaunt; - - if (job == 1) - { - tmpOlm1 = Interp_dSlm * tmpGaunt; - } - - switch (job) - { - case 0: // calculate overlap. - { - if (NSPIN != 4) - olm[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; - else if (olm1 != NULL) - { - olm1[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; - olm1[1] += 0; //tmpOlm0 * (tmp(0,0)+tmp(0,1)); - olm1[2] += 0; //tmpOlm0 * (tmp(1,0)+tmp(1,1)); - olm1[3] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; - } - else - { - WARNING_QUIT("ORB_gen_tables::snap_psipsi", "something wrong!"); - } - - /* - if( abs ( tmpOlm0 * rly[ MGT.get_lm_index(L, m) ] ) > 1.0e-3 ) - { - cout << " L=" << L << " m=" << m << " tmpOlm0=" << tmpOlm0 - << " rly=" << rly[ MGT.get_lm_index(L, m) ] - << " r=" << olm[0] - << endl; - } - */ - break; - } - case 1: // calculate gradient. - { - for (int ir = 0; ir < 3; ir++) - { - olm[ir] += tmpOlm0 * grly[MGT.get_lm_index(L, m)][ir] + tmpOlm1 * rly[MGT.get_lm_index(L, m)] * arr_dR[ir] / distance; - } - break; - } - default: - break; - } - } //!m - } - break; - - case 'T': - for (int L = 0; L < dim3; L++) - { - int AL = L1 + L2; - int SL = abs(L1 - L2); - - if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) - continue; - - double Interp_Tlm, Interp_dTlm, tmpKem0, tmpKem1; - Interp_Tlm = Interp_dTlm = tmpKem0 = tmpKem1 = 0.0; - - //pre-fac - double i_exp = pow(-1.0, (L1 - L2 - L) / 2); - - double rl = pow(distance, L); - if (distance > tiny2) - { - Interp_Tlm = i_exp * Mathzone::Polynomial_Interpolation( - MOT.Table_TR[0][dim1][dim2][L], rmesh, MOT.dr, distance); - Interp_Tlm /= rl; - } - else - Interp_Tlm = i_exp * MOT.Table_TR[0][dim1][dim2][L][0]; - - if (job == 1) - { - if (distance > tiny2) - { - Interp_dTlm = i_exp * Mathzone::Polynomial_Interpolation( - MOT.Table_TR[1][dim1][dim2][L], rmesh, MOT.dr, distance); - Interp_dTlm = Interp_dTlm / rl - Interp_Tlm * L / distance; - } - else - Interp_dTlm = 0.0; - } - - for (int m = 0; m < 2 * L + 1; m++) - { - int gindex = L * L + m; - // double tmpGaunt = MGT.Get_Gaunt_SH(L1, m1, L2, m2, L, m); - double tmpGaunt = MGT.Gaunt_Coefficients(gindex1, gindex2, gindex); - - tmpKem0 = Interp_Tlm * tmpGaunt; - if (job == 1) - { - tmpKem1 = Interp_dTlm * tmpGaunt; - } - - switch (job) - { - case 0: - { - if (NSPIN != 4) - olm[0] += tmpKem0 * rly[MGT.get_lm_index(L, m)]; - else if (olm1 != NULL) - { - olm1[0] += tmpKem0 * rly[MGT.get_lm_index(L, m)]; - olm1[1] += 0; //tmpKem0 * (tmp(0,0)+tmp(0,1)); - olm1[2] += 0; //tmpKem0 * (tmp(1,0)+tmp(1,1)); - olm1[3] += tmpKem0 * rly[MGT.get_lm_index(L, m)]; - } - else - { - WARNING_QUIT("ORB_gen_tables::snap_psipsi", "something wrong in T."); - } - break; - } - case 1: - { - for (int ir = 0; ir < 3; ir++) - { - olm[ir] += tmpKem0 * grly[MGT.get_lm_index(L, m)][ir] + tmpKem1 * rly[MGT.get_lm_index(L, m)] * arr_dR[ir] / distance; - } - break; - } - default: - break; - } - } // end T: m - } // end T: : - break; - } - // timer::tick ("ORB_gen_tables", "snap_psipsi"); - return; -} - -double ORB_gen_tables::get_distance(const Vector3 &R1, const Vector3 &R2) const -{ - assert(this->lat0 > 0.0); - Vector3 dR = R1 - R2; - return dR.norm() * this->lat0; -} - -//caoyu add 2021-03-17 -void ORB_gen_tables::snap_psialpha( - double olm[], - const int &job, - const Vector3 &R1, - const int &T1, - const int &L1, - const int &m1, - const int &N1, - const Vector3 &R2, - const int &T2, - const int &L2, - const int &m2, - const int &N2) const -{ - - if (job != 0 && job != 1) - { - WARNING_QUIT("ORB_gen_tables::snap_psialpha", "job must be equal to 0 or 1!"); - } - - Numerical_Orbital::set_position(R1, R2); - assert(this->lat0 > 0.0); - - // (1) get distance between R1 and R2 (a.u.) - // judge if there exist overlap - double distance = Numerical_Orbital::get_distance() * this->lat0; - - const double Rcut1 = ORB.Phi[T1].getRcut(); - const double Rcut2 = ORB.Alpha[0].getRcut(); - - if (job == 0) - ZEROS(olm, 1); - else if (job == 1) - ZEROS(olm, 3); - - if (distance > (Rcut1 + Rcut2)) - return; - - //if distance == 0 - //\int psi(r) psi(r-R) dr independent of R if R == 0 - //distance += tiny1 avoid overflow during calculation - const double tiny1 = 1e-12; - const double tiny2 = 1e-10; - if (distance < tiny1) - distance += tiny1; - - // (2) if there exist overlap, calculate the mesh number - // between two atoms - const int rmesh = this->talpha.get_rmesh(Rcut1, Rcut2); - - // (3) Find three dimension of 'Table_DS' - // dim1 : type pairs, equal to T1 here - // dim2 : radial orbital pairs, - // dim3 : find lmax between T1 and T2, and get lmax*2+1 - const int dim1 = T1; - int dim2 = this->talpha.DS_Opair(dim1, L1, L2, N1, N2); - int dim3 = this->talpha.DS_2Lplus1[T1]; - - //Gaunt Index - const int gindex1 = L1 * L1 + m1; - const int gindex2 = L2 * L2 + m2; - - // Peize Lin change rly, grly 2016-08-26 - vector rly; - vector> grly; - - double arr_dR[3]; - arr_dR[0] = Numerical_Orbital::getX() * this->lat0; - arr_dR[1] = Numerical_Orbital::getY() * this->lat0; - arr_dR[2] = Numerical_Orbital::getZ() * this->lat0; - - //double xdr = arr_dR[0] / distance; - //double ydr = arr_dR[1] / distance; - //double zdr = arr_dR[2] / distance; - - //======================= - // *r**l*Ylm_real - // include its derivations - //======================= - if (job == 0) - { - Ylm::rl_sph_harm(dim3 - 1, arr_dR[0], arr_dR[1], arr_dR[2], rly); - } - else - { - Ylm::grad_rl_sph_harm(dim3 - 1, arr_dR[0], arr_dR[1], arr_dR[2], rly, grly); - } - - for (int L = 0; L < dim3; L++) //maxL = dim3-1 - { - //=========================================================== - // triangle rule for L and sum of L, L1, L2 should be even - //=========================================================== - int AL = L1 + L2; - int SL = abs(L1 - L2); - - if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) - continue; - - double Interp_Slm = 0.0; - double Interp_dSlm = 0.0; - double tmpOlm0 = 0.0; - double tmpOlm1 = 0.0; - - // prefactor - double i_exp = pow(-1.0, (L1 - L2 - L) / 2); - double rl = pow(distance, L); - - if (distance > tiny2) - { - Interp_Slm = i_exp * Mathzone::Polynomial_Interpolation( - talpha.Table_DSR[0][dim1][dim2][L], rmesh, MOT.dr, distance); - Interp_Slm /= rl; - } - else // distance = 0.0; - { - Interp_Slm = i_exp * talpha.Table_DSR[0][dim1][dim2][L][0]; - } - - if (job == 1) //calculate the derivative. - { - if (distance > tiny2) - { - Interp_dSlm = i_exp * Mathzone::Polynomial_Interpolation( - talpha.Table_DSR[1][dim1][dim2][L], rmesh, MOT.dr, distance); - Interp_dSlm = Interp_dSlm / pow(distance, L) - Interp_Slm * L / distance; - } - else - { - Interp_dSlm = 0.0; - } - } - - for (int m = 0; m < 2 * L + 1; m++) - { - int gindex = L * L + m; - // double tmpGaunt1 = MGT.Get_Gaunt_SH(L1, m1, L2, m2, L, m); - double tmpGaunt = MGT.Gaunt_Coefficients(gindex1, gindex2, gindex); - - tmpOlm0 = Interp_Slm * tmpGaunt; - - if (job == 1) - { - tmpOlm1 = Interp_dSlm * tmpGaunt; - } - - switch (job) - { - case 0: // calculate overlap. - { - if (NSPIN != 4) - olm[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; - else - { - WARNING_QUIT("ORB_gen_tables::snap_psialpha", "deepks with NSPIN>1 has not implemented yet!"); - } - /* - if( abs ( tmpOlm0 * rly[ MGT.get_lm_index(L, m) ] ) > 1.0e-3 ) - { - cout << " L=" << L << " m=" << m << " tmpOlm0=" << tmpOlm0 - << " rly=" << rly[ MGT.get_lm_index(L, m) ] - << " r=" << olm[0] - << endl; - } - */ - break; - } - case 1: // calculate gradient. - { - for (int ir = 0; ir < 3; ir++) - { - olm[ir] += tmpOlm0 * grly[MGT.get_lm_index(L, m)][ir] + tmpOlm1 * rly[MGT.get_lm_index(L, m)] * arr_dR[ir] / distance; - } - break; - } - default: - break; - } - } //!m - } - - return; -} +#include "src_pw/global.h" +#include "ORB_read.h" +#include "ORB_gen_tables.h" +#include "src_global/ylm.h" + +// here is a member of ORB_gen_tables class +ORB_gen_tables UOT; + +ORB_gen_tables::ORB_gen_tables(){} +ORB_gen_tables::~ORB_gen_tables(){} + +// call in hamilt_linear::init_before_ions. +void ORB_gen_tables::gen_tables( const int &job0 ) +{ + TITLE("ORB_gen_tables","gen_tables"); + timer::tick("ORB_gen_tables","gen_tables",'C'); + + ofs_running << "\n SETUP THE TWO-CENTER INTEGRATION TABLES" << endl; + + //========================================= + // (1) MOT: make overlap table. + //========================================= + MOT.allocate( + ORB.get_ntype(),// number of atom types + ORB.get_lmax(),// max L used to calculate overlap + ORB.get_kmesh(), // kpoints, for integration in k space + ORB.get_Rmax(),// max value of radial table + ORB.get_dR(),// delta R, for making radial table + ORB.get_dk() ); // delta k, for integration in k space + + tbeta.allocate( + ORB.get_ntype(),// number of atom types + ORB.get_lmax(),// max L used to calculate overlap + ORB.get_kmesh(), // kpoints, for integration in k space + ORB.get_Rmax(),// max value of radial table + ORB.get_dR(),// delta R, for making radial table + ORB.get_dk() ); // delta k, for integration in k space + + //caoyu add 2021-03-18 + if (INPUT.out_descriptor && BASIS_TYPE == "lcao") { + talpha.allocate( + ORB.get_ntype(),// number of atom types + ORB.get_lmax(),// max L used to calculate overlap + ORB.get_kmesh(), // kpoints, for integration in k space + ORB.get_Rmax(),// max value of radial table + ORB.get_dR(),// delta R, for making radial table + ORB.get_dk()); // delta k, for integration in k space + } + + // OV: overlap + MOT.init_OV_Tpair(); + MOT.init_OV_Opair(); + + // NL: nonlocal + tbeta.init_NL_Tpair(); + tbeta.init_NL_Opair(); // add 2009-5-8 + + //caoyu add 2021-03-18 + // DS: Descriptor + if (INPUT.out_descriptor && BASIS_TYPE == "lcao") { + talpha.init_DS_Opair(); + talpha.init_DS_2Lplus1(); + } + + //========================================= + // (2) init Ylm Coef + //========================================= + //liaochen add 2010/4/29 + Ylm::set_coefficients (); + + // Peize Lin update 2016-01-26 + int Lmax_used, Lmax; + MOT.init_Table_Spherical_Bessel (2,1, Lmax_used, Lmax); + + //calculate S(R) for interpolation + MOT.init_Table(job0); + tbeta.init_Table_Beta( MOT.pSB );// add 2009-5-8 + + //caoyu add 2021-03-18 + if (INPUT.out_descriptor && BASIS_TYPE == "lcao") { + talpha.init_Table_Alpha(MOT.pSB); + talpha.print_Table_DSR(); + } + + //========================================= + // (3) make Gaunt coefficients table + //========================================= + + const int lmax = (Lmax_used-1) / 2 ; + //MGT.init_Ylm_Gaunt(ORB.get_lmax()+1, 0.0,PI,0.0,TWO_PI); + MGT.init_Gaunt_CH( lmax ); + //MGT.init_Gaunt(ORB.get_lmax()+1); + MGT.init_Gaunt( lmax ); + + + + timer::tick("ORB_gen_tables","gen_tables",'C'); + return; +} + +void ORB_gen_tables::snap_psibeta( + double nlm[], + const int& job, + const Vector3 &R1, + const int &T1, + const int &L1, + const int &m1, + const int &N1, + const Vector3 &R2, + const int &T2, + const int &L2, + const int &m2, + const int &N2, + const Vector3 &R0,// The projector. + const int &T0, + complex *nlm1, + const int is) const +{ + //TITLE ("ORB_gen_tables","snap_psibeta"); + + //optimized by zhengdy-soc + if(NSPIN==4 && ORB.Beta[T0].get_count_soc(is)==0) + { + return; + } + + timer::tick ("ORB_gen_tables","snap_psibeta",'X'); + + bool has_so = 0; + if(ORB.Beta[T0].get_count_soc(0)>0 ) has_so = 1; + + const int nproj = ORB.nproj[T0]; + bool *calproj = new bool[nproj]; + int* rmesh1 = new int[nproj]; + int* rmesh2 = new int[nproj]; + + //rcut of orbtials and projectors + const double Rcut1 = ORB.Phi[T1].getRcut(); + const double Rcut2 = ORB.Phi[T2].getRcut(); + + //in our calculation, we always put orbital phi at the left side of + //because = + const Vector3 dRa = (R0-R1)*this->lat0 ; + const Vector3 dRb = (R0-R2)*this->lat0 ; + + double distance10 = dRa.norm(); + double distance20 = dRb.norm(); + + // mohan add 2011-03-10 + // because the table length is different accordint to each length + // of projector, so sometimes some shorter projectors need not be + // calculated. + bool all_out = true; + for(int ip=0; ip (Rcut1 + Rcut0) || distance20 > (Rcut2 + Rcut0) ) + { + calproj[ip] = false; + } + else + { + all_out = false; + calproj[ip] = true; + //length of table for interpolation + rmesh1[ip] = tbeta.get_rmesh(Rcut1, Rcut0); + rmesh2[ip] = tbeta.get_rmesh(Rcut2, Rcut0); + } + } + + if(all_out) + { + delete[] calproj; + delete[] rmesh1; + delete[] rmesh2; + timer::tick ("ORB_gen_tables","snap_psibeta",'X'); + return; + } + + + //FOR INTERPOLATION + double* curr; //current pointer + int iqa, iqb; + double psa, psb; + double x0a,x1a,x2a,x3a,x123a,x120a,x032a,x031a; + double x0b,x1b,x2b,x3b,x123b,x120b,x032b,x031b; + + psa = distance10 / tbeta.dr; + iqa = static_cast(psa); + x0a = psa - static_cast(iqa); + x1a = 1.0 - x0a; + x2a = 2.0 - x0a; + x3a = 3.0 - x0a; + x123a = x1a*x2a*x3a/6.0; + x120a = x1a*x2a*x0a/6.0; + x032a = x0a*x3a*x2a/2.0; + x031a = x0a*x3a*x1a/2.0; + + psb = distance20 / tbeta.dr; + iqb = (int) psb; + x0b = psb - (double)iqb ; + x1b = 1.0 - x0b; + x2b = 2.0 - x0b; + x3b = 3.0 - x0b; + x123b = x1b*x2b*x3b/6.0; + x120b = x1b*x2b*x0b/6.0; + x032b = x0b*x3b*x2b/2.0; + x031b = x0b*x3b*x1b/2.0; + + //UNIT VECTOR + + //double unit_vec_dRa[3]; + //unit_vec_dRa[0] = dRa.x; + //unit_vec_dRa[1] = dRa.y; + //unit_vec_dRa[2] = dRa.z; + + double unit_vec_dRb[3]; + unit_vec_dRb[0] = dRb.x; + unit_vec_dRb[1] = dRb.y; + unit_vec_dRb[2] = dRb.z; + + //special case for R = 0; + const double tiny1 = 1e-12; + const double tiny2 = 1e-10; + + if(distance10 < tiny1) distance10 += tiny1; + if(distance20 < tiny1) distance20 += tiny1; + + + // Find three dimension of 'Table_NR' ' + // Notice!!! T1 must be orbital, + // T0 must be nonlocal orbital + // usage : pairs_nonlocal_type(T1 : orbital, T0 : projector); + const int Tpair1 = tbeta.NL_Tpair(T1, T0); + const int Tpair2 = tbeta.NL_Tpair(T2, T0); + const int T1_2Lplus1 = tbeta.NL_L2plus1(T1, T0); + const int T2_2Lplus1 = tbeta.NL_L2plus1(T2, T0); + + //gaunt index + const int gindex1 = L1*L1+m1; + const int gindex2 = L2*L2+m2; + + // Peize Lin change rlya, rlyb, grlyb 2016-08-26 + vector rlya; + vector rlyb; + vector> grlyb; + + Ylm::rl_sph_harm (T1_2Lplus1-1, dRa.x, dRa.y, dRa.z, rlya); + if (job == 0) + { + Ylm::rl_sph_harm (T2_2Lplus1-1, dRb.x, dRb.y, dRb.z, rlyb); + } + else + { + Ylm::grad_rl_sph_harm (T2_2Lplus1-1, dRb.x, dRb.y, dRb.z, rlyb, grlyb); + } + //============================================================================== + // Formula : T1 T0 T0 T2 + // sum_{L0}sum_{m0} + // D_{L0,L0} + //============================================================================== + //double v = 0.0; + + // mohan update 2011-03-07 + int n_projection =1; + if(has_so) + { + n_projection = ORB.Beta[T0].get_nproj_soc(); + } + + vector> term_a_nc(n_projection,{0,0}); // Peize Lin change ptr to vector at 2020.01.31 + vector> term_b_nc(n_projection,{0,0}); // Peize Lin change ptr to vector at 2020.01.31 + int ip = -1; + + for(int nb=0; nb + const int Opair1 = tbeta.NL_Opair(Tpair1, L1, N1, nb); + // + const int Opair2 = tbeta.NL_Opair(Tpair2, L2, N2, nb); + + + for(int m0=0; m0<2*L0+1; m0++) + { + ++ip; + int gindex0 = L0*L0+m0; + + //loop of {lmn} + double term_a = 0.0; + double term_b = 0.0; + double term_c[3] = {0,0,0}; + + //============= + // FIRST PART + //============= + for(int L=0; L AL) || (L < SL) || ((L-SL) % 2 == 1)) continue; + + //prefac = (i)^{lphi - lbeta - l} + //R0-R1 ==> + double i_exp = pow(-1.0, (L1-L0-L)/2); + double rl1 = pow(distance10, L); + double Interp_Vnla = 0.0; + if (distance10 > tiny2) + { + curr = tbeta.Table_NR[0][Tpair1][Opair1][L]; + if( iqa >= rmesh1[nb]-4) + { + Interp_Vnla = 0.0; + } + else + { + Interp_Vnla = i_exp * (x123a*curr[iqa]+x120a*curr[iqa+3]+x032a*curr[iqa+1]-x031a*curr[iqa+2]); + } + Interp_Vnla /= rl1; + } + else + { + Interp_Vnla = i_exp * tbeta.Table_NR[0][Tpair1][Opair1][L][0]; + } + + //------------------------------------------ + // Overlap value = S_from_table * G * Ylm + //------------------------------------------ + for(int m=0; m<2*L+1; m++) + { + int gindexa = L*L+m; + //double tmpGaunt = this->MGT.Get_Gaunt_SH(L1, m1, L0, m0, L, m); + double tmpGaunt = this->MGT.Gaunt_Coefficients (gindex1, gindex0, gindexa); + term_a += tmpGaunt * Interp_Vnla * rlya[ MGT.get_lm_index(L, m) ]; + } + } //end L + + //============= + // SECOND PART + //============= + for(int L=0; L AL) || (L < SL) || ((L-SL) % 2 == 1)) continue; + + double Interp_Vnlb = 0.0; + double Interp_Vnlc = 0.0; + + //prefac + double i_exp = pow(-1.0, (L2-L0-L)/2); + double rl2 = pow (distance20, L); + if (distance20 > tiny2) + { + curr = tbeta.Table_NR[0][Tpair2][Opair2][L]; + + if( iqb >= rmesh2[nb]-4) + { + Interp_Vnlb = 0.0; + } + else + { + Interp_Vnlb = i_exp * (x123b*curr[iqb]+x120b*curr[iqb+3]+x032b*curr[iqb+1]-curr[iqb+2]*x031b); + } + + Interp_Vnlb /= rl2; + } + else + { + Interp_Vnlb = i_exp * tbeta.Table_NR[0][Tpair2][Opair2][L][0]; + } + + + if (job == 1) // 1 means calculate the derivative part. + { + if (distance20 > tiny2) + { + curr = tbeta.Table_NR[1][Tpair2][Opair2][L]; + + if( iqb >= rmesh2[nb]-4) + { + Interp_Vnlc = 0.0; + } + else + { + Interp_Vnlc = i_exp * (x123b*curr[iqb]+x120b*curr[iqb+3]+x032b*curr[iqb+1]-curr[iqb+2]*x031b); + } + Interp_Vnlc = Interp_Vnlc / pow(distance20, L) - Interp_Vnlb * L / distance20; + } + else + { + Interp_Vnlc = 0.0; + } + } + + // sum up the second part. + for(int m=0; m<2*L+1; m++) + { + int gindexb = L*L+m; + //double tmpGaunt = this->MGT.Get_Gaunt_SH(L0, m0, L2, m2, L, m); + double tmpGaunt = this->MGT.Gaunt_Coefficients (gindex0, gindex2, gindexb); + const int lm = MGT.get_lm_index(L, m); + + switch (job) + { + case 0:// calculate the overlap part. + { + term_b += tmpGaunt * Interp_Vnlb * rlyb[lm]; + break; + } + case 1: // calculate the derivative part. + { + double tt1 = tmpGaunt * Interp_Vnlc * rlyb[lm] / distance20; + double tt2 = tmpGaunt * Interp_Vnlb; + + for(int ir = 0; ir < 3; ir++) + { + term_c[ir] += tt1 * unit_vec_dRb[ir] + + tt2 * grlyb[lm][ir]; + } + + break; + } + default: break; + } + }// end m of SECOND PART + }// end L of SECOND PART + + + //added by zhengdy-soc, store them for soc case + if(has_so) + { + term_a_nc[ip] = term_a; + term_b_nc[ip] = term_b; + } + + //=============================================== + // THIRD PART: SUM THE VALUE FROM ALL PROJECTS. + //=============================================== + switch (job) + { + case 0://calculate the overlap part. + { + //nlm[0] += term_a * term_b * ORB.Beta[T0].getCoefficient_D(L0, L0);//LiuXh 2016-01-14 + if(!has_so) + { + nlm[0] += term_a * term_b * ORB.Beta[T0].getCoefficient_D(nb, nb);//LiuXh 2016-01-14 + } + break; + } + case 1: //calculate the derivative part. + { + for(int jr = 0; jr < 3; jr++) + { + //nlm[jr] += term_c[jr] * term_a * ORB.Beta[T0].getCoefficient_D(L0, L0);//LiuXh 2016-01-14 + if(!has_so) + { + nlm[jr] += term_c[jr] * term_a * ORB.Beta[T0].getCoefficient_D(nb, nb);//LiuXh 2016-01-14 + } + } + break; + } + default: break; + } + }//!m0 + }//!L0 + + //zhengdy-soc, calculate non-local term + if(has_so) + { + switch (job) + { + case 0://overlap part + for(int no=0;no &R1, + const int &T1, + const int &L1, + const int &m1, + const int &N1, + const Vector3 &R2, + const int &T2, + const int &L2, + const int &m2, + const int &N2, + complex *olm1)const +{ + //TITLE("ORB_gen_tables","snap_psipsi"); + //timer::tick ("ORB_gen_tables", "snap_psipsi"); + if(job != 0 && job != 1) + { + WARNING_QUIT("ORB_gen_tables::snap_psipsi","job must be equal to 0 or 1!"); + } + + Numerical_Orbital::set_position(R1, R2); + assert(this->lat0>0.0); + + // (1) get distance between R1 and R2 (a.u.) + // judge if there exist overlap + double distance = Numerical_Orbital::get_distance()*this->lat0; + + const double Rcut1 = ORB.Phi[T1].getRcut(); + const double Rcut2 = ORB.Phi[T2].getRcut(); + + if(job == 0) ZEROS(olm, 1); + else if(job == 1) ZEROS(olm, 3); + + if( distance > (Rcut1 + Rcut2) ) return; + + //if distance == 0 + //\int psi(r) psi(r-R) dr independent of R if R == 0 + //distance += tiny1 avoid overflow during calculation + const double tiny1 = 1e-12; + const double tiny2 = 1e-10; + if(distance < tiny1) distance += tiny1; + + // (2) if there exist overlap, calculate the mesh number + // between two atoms + const int rmesh = this->MOT.get_rmesh(Rcut1, Rcut2); + + // (3) Find three dimension of 'Table_S' or 'Table_T' + // dim1 : type pairs, + // dim2 : radial orbital pairs, + // dim3 : find lmax between T1 and T2, and get lmax*2+1 + const int dim1 = this->MOT.OV_Tpair(T1, T2); + const int dim3 = this->MOT.OV_L2plus1(T1, T2); //2*lmax+1 + + int dim2; + if (T1 <= T2) dim2 = this->MOT.OV_Opair(dim1, L1, L2, N1, N2); + else dim2 = this->MOT.OV_Opair(dim1, L2, L1, N2, N1); + + // Find the needed Ylm(dR) dimension + const int nlm = dim3 * dim3; //(2lmax+1)*(2lmax+!) + + //Gaunt Index + const int gindex1 = L1*L1+m1; + const int gindex2 = L2*L2+m2; + + assert(nlm < 400); + // Peize Lin change rly, grly 2016-08-26 + vector rly; + vector> grly; + +// double *ylm = new double[nlm]; +// dR = R1 - R2; + double arr_dR[3]; + arr_dR[0] = Numerical_Orbital::getX() * this->lat0; + arr_dR[1] = Numerical_Orbital::getY() * this->lat0; + arr_dR[2] = Numerical_Orbital::getZ() * this->lat0; + + //double xdr = arr_dR[0] / distance; + //double ydr = arr_dR[1] / distance; + //double zdr = arr_dR[2] / distance; + + //======================= + // *r**l*Ylm_real + // include its derivations + //======================= + if (job == 0) + { +// Ylm::rlylm(dim3, arr_dR[0], arr_dR[1], arr_dR[2], rly); +// Ylm::sph_harm (dim3-1, xdr, ydr, zdr, rly); + Ylm::rl_sph_harm (dim3-1, arr_dR[0], arr_dR[1], arr_dR[2], rly); + } + else + { +// Ylm::rlylm(dim3, arr_dR[0], arr_dR[1], arr_dR[2], rly, grly); + Ylm::grad_rl_sph_harm (dim3-1, arr_dR[0], arr_dR[1], arr_dR[2], rly, grly); + } + + switch( dtype ) + { + case 'S': + for (int L = 0; L < dim3; L++) //maxL = dim3-1 + { + //=========================================================== + // triangle rule for L and sum of L, L1, L2 should be even + //=========================================================== + int AL = L1 + L2; + int SL = abs (L1 - L2); + + if ((L > AL) || (L < SL) || ((L-SL) % 2 == 1)) continue; + + double Interp_Slm = 0.0; + double Interp_dSlm = 0.0; + double tmpOlm0 = 0.0; + double tmpOlm1 = 0.0; + + // prefactor + double i_exp = pow(-1.0, (L1 - L2 - L) / 2); + double rl = pow (distance, L); + + if (distance > tiny2) + { + Interp_Slm = i_exp * Mathzone::Polynomial_Interpolation( + MOT.Table_SR[0][dim1][dim2][L], rmesh, MOT.dr, distance ); + Interp_Slm /= rl; + } + else // distance = 0.0; + { + Interp_Slm = i_exp * MOT.Table_SR[0][dim1][dim2][L][0]; + } + + if (job == 1)//calculate the derivative. + { + if (distance > tiny2) + { + Interp_dSlm = i_exp * Mathzone::Polynomial_Interpolation( + MOT.Table_SR[1][dim1][dim2][L], rmesh, MOT.dr, distance ); + Interp_dSlm = Interp_dSlm / pow (distance, L) - Interp_Slm * L / distance; + } + else + { + Interp_dSlm = 0.0; + } + } + + for (int m = 0; m < 2*L+1; m++) + { + int gindex = L*L+m; + // double tmpGaunt1 = MGT.Get_Gaunt_SH(L1, m1, L2, m2, L, m); + double tmpGaunt = MGT.Gaunt_Coefficients (gindex1, gindex2, gindex); + + tmpOlm0 = Interp_Slm * tmpGaunt; + + if (job == 1) + { + tmpOlm1 = Interp_dSlm * tmpGaunt; + } + + switch( job ) + { + case 0: // calculate overlap. + { + if(NSPIN!=4) olm[0] += tmpOlm0 * rly[ MGT.get_lm_index(L, m) ] ; + else if(olm1!= NULL) + { + olm1[0] += tmpOlm0 * rly[ MGT.get_lm_index(L,m) ] ; + olm1[1] += 0;//tmpOlm0 * (tmp(0,0)+tmp(0,1)); + olm1[2] += 0;//tmpOlm0 * (tmp(1,0)+tmp(1,1)); + olm1[3] += tmpOlm0 * rly[ MGT.get_lm_index(L,m) ] ; + + } + else + { + WARNING_QUIT("ORB_gen_tables::snap_psipsi","something wrong!"); + + } + + /* + if( abs ( tmpOlm0 * rly[ MGT.get_lm_index(L, m) ] ) > 1.0e-3 ) + { + cout << " L=" << L << " m=" << m << " tmpOlm0=" << tmpOlm0 + << " rly=" << rly[ MGT.get_lm_index(L, m) ] + << " r=" << olm[0] + << endl; + } + */ + break; + } + case 1: // calculate gradient. + { + for(int ir = 0; ir < 3; ir++) + { + olm[ir] += tmpOlm0 * grly[ MGT.get_lm_index(L, m) ][ir] + + tmpOlm1 * rly[ MGT.get_lm_index(L, m) ] * arr_dR[ir] / distance; + } + break; + } + default: break; + } + }//!m + } + break; + + case 'T': + for (int L = 0; L < dim3; L++) + { + int AL = L1 + L2; + int SL = abs (L1 - L2); + + if ((L > AL) || (L < SL) || ((L-SL) % 2 == 1)) continue; + + double Interp_Tlm, Interp_dTlm, tmpKem0, tmpKem1; + Interp_Tlm = Interp_dTlm = tmpKem0 = tmpKem1 = 0.0; + + //pre-fac + double i_exp = pow(-1.0, (L1 - L2 - L) / 2); + + double rl = pow (distance, L); + if (distance > tiny2) + { + Interp_Tlm = i_exp * Mathzone::Polynomial_Interpolation( + MOT.Table_TR[0][dim1][dim2][L], rmesh, MOT.dr, distance ); + Interp_Tlm /= rl; + } + else Interp_Tlm = i_exp * MOT.Table_TR[0][dim1][dim2][L][0]; + + + if (job == 1) + { + if (distance > tiny2) + { + Interp_dTlm = i_exp * Mathzone::Polynomial_Interpolation( + MOT.Table_TR[1][dim1][dim2][L], rmesh, MOT.dr, distance ); + Interp_dTlm = Interp_dTlm / rl - Interp_Tlm * L / distance; + } + else Interp_dTlm = 0.0; + } + + for (int m = 0; m < 2*L+1; m++) + { + int gindex = L*L+m; + // double tmpGaunt = MGT.Get_Gaunt_SH(L1, m1, L2, m2, L, m); + double tmpGaunt = MGT.Gaunt_Coefficients (gindex1, gindex2, gindex); + + tmpKem0 = Interp_Tlm * tmpGaunt; + if (job == 1) + { + tmpKem1 = Interp_dTlm * tmpGaunt; + } + + switch( job ) + { + case 0: + { + if(NSPIN!=4) olm[0] += tmpKem0 * rly[ MGT.get_lm_index(L, m) ]; + else if(olm1 != NULL) + { + olm1[0] += tmpKem0 * rly[ MGT.get_lm_index(L,m) ]; + olm1[1] += 0;//tmpKem0 * (tmp(0,0)+tmp(0,1)); + olm1[2] += 0;//tmpKem0 * (tmp(1,0)+tmp(1,1)); + olm1[3] += tmpKem0 * rly[ MGT.get_lm_index(L,m) ]; + } + else + { + WARNING_QUIT("ORB_gen_tables::snap_psipsi","something wrong in T."); + } + break; + } + case 1: + { + for(int ir = 0; ir < 3; ir++) + { + olm[ir] += tmpKem0 * grly[ MGT.get_lm_index(L, m) ][ir] + + tmpKem1 * rly[ MGT.get_lm_index(L, m) ] * arr_dR[ir] / distance; + } + break; + } + default: break; + } + }// end T: m + }// end T: : + break; + } +// timer::tick ("ORB_gen_tables", "snap_psipsi"); + return; +} + +double ORB_gen_tables::get_distance( const Vector3 &R1, const Vector3 &R2)const +{ + assert( this->lat0 > 0.0); + Vector3 dR = R1 - R2; + return dR.norm() * this->lat0; +} + +//caoyu add 2021-03-17 +void ORB_gen_tables::snap_psialpha( + double olm[], + const int& job, + const Vector3& R1, + const int& T1, + const int& L1, + const int& m1, + const int& N1, + const Vector3& R2, + const int& T2, + const int& L2, + const int& m2, + const int& N2, + complex* olm1, + const int is) const +{ + + if (job != 0 && job != 1) + { + WARNING_QUIT("ORB_gen_tables::snap_psialpha", "job must be equal to 0 or 1!"); + } + + Numerical_Orbital::set_position(R1, R2); + assert(this->lat0 > 0.0); + + // (1) get distance between R1 and R2 (a.u.) + // judge if there exist overlap + double distance = Numerical_Orbital::get_distance() * this->lat0; + + const double Rcut1 = ORB.Phi[T1].getRcut(); + const double Rcut2 = ORB.Alpha[0].getRcut(); + + if (job == 0) ZEROS(olm, 1); + else if (job == 1) ZEROS(olm, 3); + + if (distance > (Rcut1 + Rcut2)) return; + + //if distance == 0 + //\int psi(r) psi(r-R) dr independent of R if R == 0 + //distance += tiny1 avoid overflow during calculation + const double tiny1 = 1e-12; + const double tiny2 = 1e-10; + if (distance < tiny1) distance += tiny1; + + // (2) if there exist overlap, calculate the mesh number + // between two atoms + const int rmesh = this->talpha.get_rmesh(Rcut1, Rcut2); + + // (3) Find three dimension of 'Table_DS' + // dim1 : type pairs, equal to T1 here + // dim2 : radial orbital pairs, + // dim3 : find lmax between T1 and T2, and get lmax*2+1 + const int dim1 = T1; + int dim2 = this->talpha.DS_Opair(dim1, L1, L2, N1, N2); + int dim3 = this->talpha.DS_2Lplus1[T1]; + + //Gaunt Index + const int gindex1 = L1 * L1 + m1; + const int gindex2 = L2 * L2 + m2; + + // Peize Lin change rly, grly 2016-08-26 + vector rly; + vector> grly; + + double arr_dR[3]; + arr_dR[0] = Numerical_Orbital::getX() * this->lat0; + arr_dR[1] = Numerical_Orbital::getY() * this->lat0; + arr_dR[2] = Numerical_Orbital::getZ() * this->lat0; + + //double xdr = arr_dR[0] / distance; + //double ydr = arr_dR[1] / distance; + //double zdr = arr_dR[2] / distance; + + //======================= + // *r**l*Ylm_real + // include its derivations + //======================= + if (job == 0) + { + Ylm::rl_sph_harm(dim3 - 1, arr_dR[0], arr_dR[1], arr_dR[2], rly); + } + else + { + Ylm::grad_rl_sph_harm(dim3 - 1, arr_dR[0], arr_dR[1], arr_dR[2], rly, grly); + } + + for (int L = 0; L < dim3; L++) //maxL = dim3-1 + { + //=========================================================== + // triangle rule for L and sum of L, L1, L2 should be even + //=========================================================== + int AL = L1 + L2; + int SL = abs(L1 - L2); + + if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) continue; + + double Interp_Slm = 0.0; + double Interp_dSlm = 0.0; + double tmpOlm0 = 0.0; + double tmpOlm1 = 0.0; + + // prefactor + double i_exp = pow(-1.0, (L1 - L2 - L) / 2); + double rl = pow(distance, L); + + if (distance > tiny2) + { + Interp_Slm = i_exp * Mathzone::Polynomial_Interpolation( + talpha.Table_DSR[0][dim1][dim2][L], rmesh, MOT.dr, distance); + Interp_Slm /= rl; + } + else // distance = 0.0; + { + Interp_Slm = i_exp * talpha.Table_DSR[0][dim1][dim2][L][0]; + } + + if (job == 1)//calculate the derivative. + { + if (distance > tiny2) + { + Interp_dSlm = i_exp * Mathzone::Polynomial_Interpolation( + talpha.Table_DSR[1][dim1][dim2][L], rmesh, MOT.dr, distance); + Interp_dSlm = Interp_dSlm / pow(distance, L) - Interp_Slm * L / distance; + } + else + { + Interp_dSlm = 0.0; + } + } + + for (int m = 0; m < 2 * L + 1; m++) + { + int gindex = L * L + m; + // double tmpGaunt1 = MGT.Get_Gaunt_SH(L1, m1, L2, m2, L, m); + double tmpGaunt = MGT.Gaunt_Coefficients(gindex1, gindex2, gindex); + + tmpOlm0 = Interp_Slm * tmpGaunt; + + if (job == 1) + { + tmpOlm1 = Interp_dSlm * tmpGaunt; + } + + switch (job) + { + case 0: // calculate overlap. + { + if (NSPIN != 4) olm[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; + else if (olm1 != NULL) + { + olm1[0] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; + olm1[1] += 0;//tmpOlm0 * (tmp(0,0)+tmp(0,1)); + olm1[2] += 0;//tmpOlm0 * (tmp(1,0)+tmp(1,1)); + olm1[3] += tmpOlm0 * rly[MGT.get_lm_index(L, m)]; + + } + else + { + WARNING_QUIT("ORB_gen_tables::snap_psialpha", "something wrong!"); + + } + + /* + if( abs ( tmpOlm0 * rly[ MGT.get_lm_index(L, m) ] ) > 1.0e-3 ) + { + cout << " L=" << L << " m=" << m << " tmpOlm0=" << tmpOlm0 + << " rly=" << rly[ MGT.get_lm_index(L, m) ] + << " r=" << olm[0] + << endl; + } + */ + break; + } + case 1: // calculate gradient. + { + for (int ir = 0; ir < 3; ir++) + { + olm[ir] += tmpOlm0 * grly[MGT.get_lm_index(L, m)][ir] + + tmpOlm1 * rly[MGT.get_lm_index(L, m)] * arr_dR[ir] / distance; + } + break; + } + default: break; + } + }//!m + } + + return; +} diff --git a/ABACUS.develop/source/src_lcao/ORB_gen_tables.h b/ABACUS.develop/source/src_lcao/ORB_gen_tables.h index 6d1caee86e..05b5c07906 100644 --- a/ABACUS.develop/source/src_lcao/ORB_gen_tables.h +++ b/ABACUS.develop/source/src_lcao/ORB_gen_tables.h @@ -1,13 +1,16 @@ -#ifndef ORB_GEN_TABLES_H -#define ORB_GEN_TABLES_H +//========================================================= +//AUTHOR : Mohan +//DATE : 2009-04-22 +//========================================================= +#ifndef USE_OVERLAP_TABLE_H +#define USE_OVERLAP_TABLE_H +#include "src_pw/tools.h" #include "ORB_gaunt_table.h" +#include "src_global/ylm.h" #include "ORB_table_beta.h" #include "ORB_table_phi.h" #include "ORB_table_alpha.h" //caoyu add 2020-3-18 -#include "ORB_read.h" -#include "../src_global/vector3.h" -#include "../src_global/matrix.h" //------------------------------------ // used to be 'Use_Overlap_Table', @@ -22,12 +25,7 @@ class ORB_gen_tables ORB_gen_tables(); ~ORB_gen_tables(); - void gen_tables( - const int &job0, - LCAO_Orbitals &orb, - const int &Lmax_exx, - const int &out_descriptor); // whether to generate descriptors - + void gen_tables( const int &job0 ); void set_unit( const double &v ){lat0=v;} void snap_psipsi( @@ -63,7 +61,6 @@ class ORB_gen_tables const int &n2, const Vector3 &Rnl, const int &type, - const matrix &dion, // mohan add 2021-04-25 complex *nlm1=NULL, const int is=0)const; @@ -82,7 +79,9 @@ class ORB_gen_tables const int& I2, const int& l2, const int& m2, - const int& n2)const; + const int& n2, + complex* olm1 = NULL, + const int is = 0)const; // set as public because in hamilt_linear, // we need to destroy the tables: SR,TR,NR diff --git a/ABACUS.develop/source/src_lcao/ORB_nonlocal.cpp b/ABACUS.develop/source/src_lcao/ORB_nonlocal.cpp index cd2a30d275..bf60401f0e 100644 --- a/ABACUS.develop/source/src_lcao/ORB_nonlocal.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_nonlocal.cpp @@ -1,5 +1,8 @@ +//========================================================= +//AUTHOR : liaochen +//DATE : 2008-03-04 +//========================================================= #include "ORB_nonlocal.h" -#include "../src_global/global_function.h" Numerical_Nonlocal::Numerical_Nonlocal() { @@ -29,6 +32,7 @@ void Numerical_Nonlocal::set_type_info const string& label_in, const string& type_ps_in, const int& lmax_in, + matrix& Coefficient_D_in, ComplexMatrix& Coefficient_D_in_so, const int& nproj_in, const int& nproj_in_so, @@ -37,7 +41,10 @@ void Numerical_Nonlocal::set_type_info const bool has_so ) { - //TITLE("Numerical_Nonlocal","set_type_info"); + if (type_in < 0 || type_in > 2) + { + WARNING("Numerical_Nonlocal", "bad input of type_in: not ready yet for type >2"); + } this->type = type_in; this->label = label_in; @@ -49,24 +56,47 @@ void Numerical_Nonlocal::set_type_info } this->lmax = lmax_in; +//---------------------------------------------------------- +//EXPLAIN : Coefficient D used in calculate elements of NLps +//---------------------------------------------------------- +/*2016-07-19, LiuXh + this->Coefficient_D.create( lmax_in+1, lmax_in+1); + for (int L1 = 0; L1 < lmax + 1; L1++) + { + for (int L2 = 0; L2 < lmax + 1; L2++) + { + this->Coefficient_D(L1, L2) = Coefficient_D_in(L1, L2); + } + } +2016-07-19, LiuXh*/ //---------------------------------------------------------- //EXPLAIN : LfromBeta //---------------------------------------------------------- this->nproj = nproj_in; - - if(has_so) - { + if(has_so){ this->nproj_soc = nproj_in_so; } - + //assert(nproj <= lmax_in+1); //LiuXh 2016-01-13, 2016-05-16 assert(nproj <= nproj_in+1); //LiuXh 2016-01-13, 2016-05-16 assert(nproj >= 0); - //2016-07-19 begin, LiuXh - if(!has_so) - { +//2016-07-19 begin, LiuXh + if(!has_so){ + this->Coefficient_D.create( nproj_in+1, nproj_in+1); ZEROS(this->non_zero_count_soc, 4); + if(lmax_in > -1) //LiuXh add 20180328, fix bug of Hydrogen element with single projector pseudopot + { //LiuXh add 20180328 +// for (int L1 = 0; L1 < nproj + 1; L1++) + for (int L1 = 0; L1 < min(this->Coefficient_D.nr, Coefficient_D_in.nr); L1++) + { +// for (int L2 = 0; L2 < nproj + 1; L2++) + for (int L2 = 0; L2 < min(this->Coefficient_D.nc, Coefficient_D_in.nc); L2++) + { + this->Coefficient_D(L1, L2) = Coefficient_D_in(L1, L2); + } + } + } //LiuXh add 20180328 } else//zhengdy-soc { @@ -119,7 +149,7 @@ void Numerical_Nonlocal::set_type_info { for (int L2 = 0; L2 < nproj_soc; L2++) { - if(is==1||is==2) this->Coefficient_D_so(is, L1, L2) = complex(0.0,0.0); + if(is==1||is==2) this->Coefficient_D_so(is, L1, L2) = ZERO; else this->Coefficient_D_so(is, L1, L2) = Coefficient_D_in_so(L1 + nproj_soc*is1, L2 + nproj_soc*is2); if(abs(this->Coefficient_D_so(is, L1, L2).real())>1.0e-8 || abs(this->Coefficient_D_so(is, L1, L2).imag())>1.0e-8) diff --git a/ABACUS.develop/source/src_lcao/ORB_nonlocal.h b/ABACUS.develop/source/src_lcao/ORB_nonlocal.h index c13be434c8..b96690e7fc 100644 --- a/ABACUS.develop/source/src_lcao/ORB_nonlocal.h +++ b/ABACUS.develop/source/src_lcao/ORB_nonlocal.h @@ -1,8 +1,7 @@ #ifndef NUMERICAL_NONLOCAL_H #define NUMERICAL_NONLOCAL_H -#include "../src_global/complexarray.h" -#include "../src_global/complexmatrix.h" +#include "../src_pw/tools.h" #include "ORB_nonlocal_lm.h" //========================================================= //CLASS Numerical_Nonlocal @@ -10,8 +9,6 @@ //about atoms //Feature : set and store information about ps infomation // related to atoms -//AUTHOR : liaochen -//DATE : 2008-03-04 //========================================================= class Numerical_Nonlocal @@ -21,34 +18,40 @@ class Numerical_Nonlocal Numerical_Nonlocal(); ~Numerical_Nonlocal(); +//========================================================== +// EXPLAIN : get information from ps orbitals +// MEMBER FUNCTION : +//=========================================================== + // mohan add 2011-03-07 const int& getL_Beta(const int &nb){ return this->LfromBeta[nb]; } - const int& getLmax() const { return this->lmax; } - const int& getType() const { return this->type; } - const string& getLabel() const { return this->label; } - const string& getType_ps() const { return this->type_ps; } + + const double& getCoefficient_D(const int& L1, const int& L2) + const { return this->Coefficient_D(L1, L2); } const complex& getCoefficient_D_so(const int& is, const int& L1, const int& L2) const { return this->Coefficient_D_so(is, L1, L2); } - const int& get_index1_soc(const int& is, const int& no) const { return this->index1_soc[is][no]; } - const int& get_index2_soc(const int& is, const int& no) const { return this->index2_soc[is][no]; } - const int& get_count_soc(const int& is) const { return this->non_zero_count_soc[is]; } +//========================================================== +// EXPLAIN : set information about Numerical Orbital +// why double** cannot have const in the front??? +//========================================================== void set_type_info( const int& type_in, const string& label_in, const string& type_ps_in, const int& lmax_in, + matrix& Coefficient_D_in, ComplexMatrix& Coefficient_D_in_so, const int& nproj_in, const int& nproj_in_so, @@ -56,7 +59,7 @@ class Numerical_Nonlocal const Numerical_Nonlocal_Lm* ps_orbital_in, const bool has_so); - Numerical_Nonlocal_Lm* Proj; // length: nproj(only store radial function ) + Numerical_Nonlocal_Lm* Proj;// length: nproj(only store radial function ) const double& get_rcut_max(void) const { return rcut_max; } @@ -64,30 +67,32 @@ class Numerical_Nonlocal private: - string label; // atom type - - int type; // number of atom types - - int lmax; // max value of L angular momentum - +//========================================================== +// MEMBER FUNCTION : +// NAME : label (atom type) +// NAME : lmax( max value of L angular momentum) +//=========================================================== + string label; + int type; + int lmax; double rcut_max; - string type_ps; //local or nonlocal - + matrix Coefficient_D; //Coefficient Matrix dimension : (lmax+1) * (lmax+1) + + // mohan add 2011-03-07 + // each Beta may have different L. int nproj; - int *LfromBeta; - // spin-orbital related - int nproj_soc; //dimension of D_ij^so + // PLEASE consider the following parameters can be moved to the 'pseudopotential' module + // mohan note 2021-03-28 + int nproj_soc;//demention of D_ij^so ComplexArray Coefficient_D_so; //(:,:,:), spin-orbit case, added by zhengdy-soc int non_zero_count_soc[4]; - int *index1_soc[4]; - - int *index2_soc[4]; + int *index1_soc[4], *index2_soc[4]; }; #endif diff --git a/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.cpp b/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.cpp index e0ba630b11..d693f7a6da 100644 --- a/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.cpp @@ -1,12 +1,9 @@ -#include -#include -#include -#include +//========================================================= +//AUTHOR : liaochen +//DATE : 2008-03-04 +//========================================================= #include "ORB_nonlocal_lm.h" -#include "../src_global/math_integral.h" -#include "../src_global/global_function.h" -#include "../src_global/mathzone.h" // use Polynomial_Interpolation_xy -#include "../src_global/mathzone_add1.h" // use SplineD2 +#include "../src_pw/global.h" Numerical_Nonlocal_Lm::Numerical_Nonlocal_Lm() { @@ -161,7 +158,8 @@ void Numerical_Nonlocal_Lm::set_NL_proj( //this->extra_uniform(dr_uniform); // (2) get the beta_k this->get_kradial(); - + // (3) + this->plot(); return; } @@ -230,9 +228,7 @@ void Numerical_Nonlocal_Lm::get_kradial(void) double *jl = new double[nr]; double *integrated_func = new double[nr]; - // mohan add constant of pi, 2021-04-26 - const double pi = 3.14159265358979323846; - const double pref = sqrt( 2.0 / pi ); + const double pref = sqrt( 2.0 / PI ); for (int ik = 0; ik < nk; ik++) { @@ -249,7 +245,7 @@ void Numerical_Nonlocal_Lm::get_kradial(void) integrated_func[ir] = this->beta_r[ir] * this->r_radial[ir] * jl[ir]; } - Integral::Simpson_Integral( + Mathzone::Simpson_Integral( this->nr, integrated_func, this->rab, @@ -263,7 +259,7 @@ void Numerical_Nonlocal_Lm::get_kradial(void) } -void Numerical_Nonlocal_Lm::plot(const int &my_rank)const +void Numerical_Nonlocal_Lm::plot(void)const { string orbital_type; switch( this->angular_momentum_l ) @@ -276,7 +272,7 @@ void Numerical_Nonlocal_Lm::plot(const int &my_rank)const default: WARNING_QUIT("Numerical_Orbital_Lm::plot","Please check in functoin."); } - if(my_rank==0) + if(MY_RANK==0) { stringstream ssr, ssk, ssru; ssr << global_out_dir << this->label << "/" @@ -294,7 +290,7 @@ void Numerical_Nonlocal_Lm::plot(const int &my_rank)const if (!ofsk || !ofsr || !ofsru) { - WARNING_QUIT("Numerical_Orbital_Lm::plot", "Can't open files!"); + WARNING("Numerical_Orbital_Lm : plot", "Can't open files !"); } for (int i = 0; i < this->nr; i++) diff --git a/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.h b/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.h index 2d0cdc96cf..9b6eb4e531 100644 --- a/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.h +++ b/ABACUS.develop/source/src_lcao/ORB_nonlocal_lm.h @@ -1,15 +1,11 @@ #ifndef NUMERICAL_NONLOCAL_LM #define NUMERICAL_NONLOCAL_LM -#include -using namespace std; - +#include "../src_pw/tools.h" //========================================================= //CLASS Numerical_Nonlocal_Lm //Note : contain information about each projector // all features of projector's shape -//AUTHOR : liaochen -//DATE : 2008-03-04 //========================================================= class Numerical_Nonlocal_Lm @@ -56,7 +52,7 @@ class Numerical_Nonlocal_Lm const double &dk_in, const double &dr_uniform_in); - void plot(const int &my_rank)const; + void plot()const; private: diff --git a/ABACUS.develop/source/src_lcao/ORB_read.cpp b/ABACUS.develop/source/src_lcao/ORB_read.cpp index 653eb01540..bd85939faa 100644 --- a/ABACUS.develop/source/src_lcao/ORB_read.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_read.cpp @@ -1,11 +1,6 @@ #include "ORB_read.h" +#include "../src_pw/global.h" // only use ucell.atoms[it] #include // Peize Lin fix bug about strcmp 2016-08-02 -#include -#include "../src_global/math_integral.h" -//#include -//#include -#include -using namespace std; //============================== // Define an object here! @@ -42,7 +37,7 @@ LCAO_Orbitals::~LCAO_Orbitals() #ifdef __MPI // be called in unitcell_pseudo. -void LCAO_Orbitals::bcast_files(const int &ntype_in) +void LCAO_Orbitals::bcast_files(void) { TITLE("LCAO_Orbitals","bcast_files"); @@ -55,10 +50,10 @@ void LCAO_Orbitals::bcast_files(const int &ntype_in) return; } - assert(ntype_in > 0 ); + assert(ucell.ntype > 0 ); ofs_running << "\n READING ORBITAL FILE NAMES FOR LCAO" << endl; - for(int it=0; it 0.0); assert(Rmax > 0.0); - // ntype: number of atom species - this->ntype = ntype_in; - assert(ntype>0); - - // lmax: lmax used in local orbitals as basis sets - assert(lmax_in>=0); // mohan add 2021-04-16 - this->lmax = lmax_in; + this->ntype = ucell.ntype; + this->lmax = ucell.lmax; + for(int i=0; ikmesh = static_cast( sqrt(ecutwfc) / dk ) + 4; } +// PLEASE avoid using 'INPUT.' as global variable +// mohan note 2021-03-23 // jingan add for calculate r(R) matrix - if(out_r_matrix) - { - kmesh = kmesh * 4; - } + if(INPUT.out_r_matrix) kmesh = kmesh * 4; // this->kmesh = static_cast (PI / 0.01 / 4 / this->dk); if(kmesh%2==0) kmesh++; @@ -194,11 +181,14 @@ void LCAO_Orbitals::Read_Orbitals( // Read in numerical atomic orbitals for each atom type. //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> delete[] this->Phi; - - this->Phi = new Numerical_Orbital[ntype]; - for(int it=0; itPhi = new Numerical_Orbital[ucell.ntype]; + for(int it=0; itRead_PAO(it, my_rank); + this->Read_PAO(it); } @@ -211,11 +201,11 @@ void LCAO_Orbitals::Read_Orbitals( // mohan note 2011-03-04 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> delete[] this->Beta; - this->Beta = new Numerical_Nonlocal[ntype]; + this->Beta = new Numerical_Nonlocal[ucell.ntype]; delete[] nproj; - this->nproj = new int[ntype]; - ZEROS(nproj, ntype); + this->nproj = new int[ucell.ntype]; + ZEROS(nproj, ucell.ntype); this->nprojmax = 0; @@ -224,11 +214,8 @@ void LCAO_Orbitals::Read_Orbitals( // if false: get nonlocal information from .upf or .vwr directly bool readin_nonlocal = false; - for(int it=0; itRead_NonLocal(it, this->nproj[it]); @@ -237,10 +224,10 @@ void LCAO_Orbitals::Read_Orbitals( { this->Set_NonLocal(it, this->nproj[it]); } -#endif this->nprojmax = std::max( this->nprojmax, this->nproj[it] ); } + this->set_nl_index(); ofs_running << " max number of nonlocal projetors among all species is " << nprojmax << endl; //caoyu add 2021-3-16 @@ -250,7 +237,10 @@ void LCAO_Orbitals::Read_Orbitals( //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - if (out_descriptor>0) //condition: descriptor in lcao line +// PLEASE avoid using 'INPUT.' as global variable +// the descriptor parameter can be used as an input parameter +// mohan note 2021-03-23 + if (INPUT.out_descriptor && BASIS_TYPE == "lcao") //condition: descriptor in lcao line { delete[] this->Alpha; @@ -265,11 +255,7 @@ void LCAO_Orbitals::Read_Orbitals( } -#ifdef __NORMAL - -#else -#include "../src_pw/global.h" // mohan add 2013-08-02 // In order to get rid of the read in file .NONLOCAL. void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) @@ -282,14 +268,20 @@ void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) // get the number of non-local projectors n_projectors = atom->nbeta; + // PLEASE avoid using capital letters for local variables // mohan note 2021-03-23 - const int nh = atom->nh;//zhengdy-soc + const int N_PROJECTORS = atom->nh;//zhengdy-soc +//cout << " number of projectros " << N_PROJECTORS << endl; +// cout << " number of projectros " << n_projectors << endl; // set the nonlocal projector objects Numerical_Nonlocal_Lm* tmpBeta_lm = new Numerical_Nonlocal_Lm[n_projectors]; - ComplexMatrix Coefficient_D_in_so(nh*2, nh*2);//zhengdy-soc + //const int nproj_allowed = atom->lmax + 1; + //matrix Coefficient_D_in(nproj_allowed, nproj_allowed); //LiuXh 2016-01-14 + matrix Coefficient_D_in(n_projectors, n_projectors); //LiuXh 2016-01-14 + ComplexMatrix Coefficient_D_in_so(N_PROJECTORS*2, N_PROJECTORS*2);//zhengdy-soc if(!atom->has_so) { @@ -297,7 +289,11 @@ void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) { const int lnow = atom->lll[p1]; - // only keep the nonzero part. + // this will be wrong if dion is non-diagoal + //Coefficient_D_in(lnow,lnow)=atom->dion(p1,p1);//LiuXh 2016-01-14 + Coefficient_D_in(p1,p1)=atom->dion(p1,p1);//LiuXh 2016-01-14 + + // only keep the nonzero part. int cut_mesh = atom->mesh; for(int ir=atom->mesh-1; ir>=0; --ir) { @@ -329,20 +325,17 @@ void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) this->dk, dr_uniform); // delta k mesh in reciprocal space - tmpBeta_lm[p1].plot(MY_RANK); - delete[] beta_r; } - // mohan comment out 2021-04-26 - //WARNING("LCAO_Orbitals::Set_NonLocal","bug in line "+TO_STRING(__LINE__)+", matrix ic>=nc"); - + WARNING("LCAO_Orbitals::Set_NonLocal","bug in line "+TO_STRING(__LINE__)+", matrix ic>=nc"); // Peize Lin add 2019-01-23 this->Beta[it].set_type_info(it, atom->label, atom->pp_type, atom->lmax, + Coefficient_D_in, Coefficient_D_in_so, n_projectors, 0, @@ -383,28 +376,27 @@ void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) { for(int is2=0;is2<2;is2++) { - soc.set_fcoef(l1, l2, - is1, is2, - m1, m2, - j1, j2, - it, ip1, ip2); - Coefficient_D_in_so(ip1 + nh*is1, ip2 + nh*is2) = atom->dion(p1,p2) - * soc.fcoef(it, is1, is2, ip1, ip2); - if(p1 != p2) + complex coeff = complex(0.0,0.0); + for(int m=-l1-1;m(0.0,0.0); + const int mi = soc.sph_ind(l1,j1,m,is1) + lmaxkb ; + const int mj = soc.sph_ind(l2,j2,m,is2) + lmaxkb ; + coeff += soc.rotylm(m1,mi) * soc.spinor(l1,j1,m,is1)* + conj(soc.rotylm(m2,mj))*soc.spinor(l2,j2,m,is2); } - }// end is2 - }// end is1 - }// end l1==l2 + soc.fcoef(it,is1,is2,ip1,ip2) = coeff; + Coefficient_D_in_so(ip1 + N_PROJECTORS*is1, ip2 + N_PROJECTORS*is2) = atom->dion(p1,p2) * soc.fcoef(it, is1, is2, ip1, ip2); + if(p1 != p2) soc.fcoef(it, is1, is2, ip1, ip2) = complex(0.0,0.0); + } + } + } ip2++; - }// end m2 - }// end p2 - assert(ip2==nh); + } + } + assert(ip2==N_PROJECTORS); ip1++; - }// end m1 - - // only keep the nonzero part. + } + // only keep the nonzero part. int cut_mesh = atom->mesh; for(int ir=atom->mesh-1; ir>=0; --ir) { @@ -414,11 +406,9 @@ void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) break; } } - if(cut_mesh %2 == 0) - { - ++cut_mesh; - } + if(cut_mesh %2 == 0) ++cut_mesh; +// cout << " cut_mesh=" << cut_mesh << endl; double* beta_r = new double[cut_mesh]; ZEROS(beta_r, cut_mesh); for(int ir=0; irdk, dr_uniform); // delta k mesh in reciprocal space - tmpBeta_lm[p1].plot(MY_RANK); - delete[] beta_r; } - assert(ip1==nh); + assert(ip1==N_PROJECTORS); this->Beta[it].set_type_info( it, atom->label, atom->pp_type, atom->lmax, + Coefficient_D_in, Coefficient_D_in_so, n_projectors, - nh, + N_PROJECTORS, atom->lll, tmpBeta_lm, 1);//zhengdy-soc 2018-09-10 @@ -461,7 +450,7 @@ void LCAO_Orbitals::Set_NonLocal(const int &it, int &n_projectors) delete[] tmpBeta_lm; - cout << " SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS" << endl; + cout << " Set NonLocal Pseudopotential Projectors " << endl; return; } @@ -601,7 +590,7 @@ void LCAO_Orbitals::Read_NonLocal(const int &it, int &n_projectors) #ifdef __MPI Parallel_Common::bcast_int(n_projectors); // mohan add 2010-12-20 -// Parallel_Common::bcast_double(Coefficient_D_in.c, Coefficient_D_in.nr * Coefficient_D_in.nc); + Parallel_Common::bcast_double(Coefficient_D_in.c, Coefficient_D_in.nr * Coefficient_D_in.nc); #endif Numerical_Nonlocal_Lm* tmpBeta_lm = new Numerical_Nonlocal_Lm[n_projectors]; @@ -685,8 +674,6 @@ void LCAO_Orbitals::Read_NonLocal(const int &it, int &n_projectors) this->dk, dr_uniform); // delta k mesh in reciprocal space - tmpBeta_lm[p1].plot(MY_RANK); - delete[] radial_ps; delete[] rab_ps; delete[] beta_r; @@ -697,87 +684,340 @@ void LCAO_Orbitals::Read_NonLocal(const int &it, int &n_projectors) } }// end projectors. - this->Beta[it].set_type_info( - it, - label, - ps_type, - nlmax, - Coefficient_D_in_so, - n_projectors, - 0, - LfromBeta, - tmpBeta_lm, - ucell.atoms[it].has_so); + this->Beta[it].set_type_info(it, label, ps_type, nlmax, Coefficient_D_in, Coefficient_D_in_so, n_projectors, 0, LfromBeta, tmpBeta_lm, ucell.atoms[it].has_so); ifs.close(); - delete[] LfromBeta; delete[] tmpBeta_lm; return; } -#endif // end for Read and Set Nonlocal, mohan add 2021-04-26 - -//------------------------------------------------------- -// mohan note 2021-04-26 -// to_caoyu: -// 1) read in lmaxt and nchi directly from orbital files -// 2) pass nchi to phi via this->Phi[it].set_orbital_info -// be careful! nchi[l] may be different for differnt phi -//------------------------------------------------------- -void LCAO_Orbitals::Read_PAO( - const int& it, - const int &my_rank) // mohan add 2021-04-26 +void LCAO_Orbitals::Read_PAO(const int& it) { TITLE("LCAO_Orbitals","Read_PAO"); + int lmaxt = ucell.atoms[it].nwl; + + // OUT(ofs_running,"Lmax for this type",lmaxt); - ifstream in_ao; - bool open=false; - if(my_rank==0) + // allocate space + // number of chi for each L. + int *nchi = new int[lmaxt+1]; + for(int l=0; l<=lmaxt; l++) { - in_ao.open(this->orbital_file[it].c_str()); - if(in_ao) - { - open=true; - } + nchi[l] = ucell.atoms[it].l_nchi[l]; + this->nchimax = std::max( this->nchimax, nchi[l]); } + + // calculate total number of chi + int total_nchi = 0; + for(int l=0; l<=lmaxt; l++) + { + total_nchi += nchi[l]; + } + // OUT(ofs_running,"Total number of chi(l,n)",total_nchi); + + delete[] Phi[it].phiLN; + this->Phi[it].phiLN = new Numerical_Orbital_Lm[total_nchi]; + + ifstream in; + + int count=0; + ofs_running << " " << setw(8) << "ORBITAL" << setw(3) << "L" + << setw(3) << "N" << setw(8) << "nr" << setw(8) << "dr" + << setw(8) << "RCUT" << setw(12) << "CHECK_UNIT" + << setw(12) << "NEW_UNIT" << endl; + for (int L=0; L<=lmaxt; L++) + { + for (int N=0; Norbital_file[it].c_str()); + if(in) + { + open=true; + } + } #ifdef __MPI - Parallel_Common::bcast_bool( open ); + Parallel_Common::bcast_bool( open ); #endif - if(!open) + if(!open) + { + ofs_warning << " Orbital file : " << this->orbital_file[it] << endl; + WARNING_QUIT("LCAO_Orbitals::Read_PAO","Couldn't find orbital files"); + } + + double* radial; // radial mesh + double* psi; // radial local orbital + double* psir;// psi * r + double* rab;// dr + int meshr; // number of mesh points + char word[80]; + double dr; // only used in case 1 + + int meshr_read; + if(MY_RANK==0) //pengfei 2014-10-13 + { + while (in.good()) + { + in >> word; + if (std::strcmp(word , "END") == 0) // Peize Lin fix bug about strcmp 2016-08-02 + { + break; + } + } + + CHECK_NAME(in, "Mesh"); + in >> meshr; + meshr_read = meshr; + if(meshr%2==0) + { + ++meshr; + } + } + +#ifdef __MPI + Parallel_Common::bcast_int( meshr ); + Parallel_Common::bcast_int( meshr_read ); +#endif + if(MY_RANK==0) + { + CHECK_NAME(in, "dr"); + in >> dr; + } + +#ifdef __MPI + Parallel_Common::bcast_double( dr ); +#endif + // set the number of mesh and the interval distance. + ofs_running << setw(8) << meshr << setw(8) << dr; + + radial = new double[meshr]; + psi = new double[meshr]; + psir = new double[meshr]; + rab = new double[meshr]; + + ZEROS( radial, meshr ); + ZEROS( psi, meshr); + ZEROS( psir, meshr ); + ZEROS( rab, meshr ); + + for(int ir=0; ir> name1 >> name2 >> name3; + assert( name1 == "Type" ); + in >> tmp_it >> tmp_l >> tmp_n; + if( L == tmp_l && N == tmp_n ) + { + // meshr_read is different from meshr if meshr is even number. + for(int ir=0; ir> psi[ir]; + /* + double rl = pow (ir*dr, l); + psi[ir] *= rl; + */ + psir[ir] = psi[ir] * radial[ir]; + } + find = true; + } + else + { + double no_use; + for(int ir=0; ir> no_use; + } + } + }//end find + } + +#ifdef __MPI + Parallel_Common::bcast_bool(find); +#endif + if(!find) + { + WARNING_QUIT("LCAO_Orbitals::Read_PAO","Can't find atomic orbitals."); + } + +#ifdef __MPI + Parallel_Common::bcast_double( psi, meshr_read ); // mohan add 2010-06-24 + Parallel_Common::bcast_double( psir, meshr_read ); +#endif + + // renormalize radial wave functions + double* inner = new double[meshr]; + for(int ir=0; irPhi[it].phiLN[count].set_orbital_info( + ucell.atoms[it].label, + it, //type + L, //angular momentum L + N, // number of orbitals of this L + meshr, // number of radial mesh + rab, + radial,// radial mesh value(a.u.) + Numerical_Orbital_Lm::Psi_Type::Psi,// psi type next + psi, // radial wave function + this->kmesh, + this->dk, + this->dr_uniform, + true, + true); // delta k mesh in reciprocal space + + delete[] radial; + delete[] rab; + delete[] psir; + delete[] psi; + + ++count; + in.close(); + } + } + + this->Phi[it].set_orbital_info( + it, // type + ucell.atoms[it].label, // label + lmaxt, + nchi, + total_nchi); //copy twice ! + + delete[] nchi; + return; +} + +void LCAO_Orbitals::set_nl_index(void) +{ + TITLE("LCAO_Orbitals","set_nl_index"); + int ntype = ucell.ntype; + + this->nkb=0; + for(int it=0; itorbital_file[it] << endl; - WARNING_QUIT("LCAO_Orbitals::Read_PAO","Couldn't find orbital files"); + nkb += ucell.atoms[it].na * ucell.atoms[it].nh; +// cout << " projectors for " << ucell.atoms[it].label << " is " << ucell.atoms[it].nh << endl; } - ofs_running << " " << setw(12) << "ORBITAL" << setw(3) << "L" - << setw(3) << "N" << setw(8) << "nr" << setw(8) << "dr" - << setw(8) << "RCUT" << setw(12) << "CHECK_UNIT" - << setw(12) << "NEW_UNIT" << endl; + // mohan update 2011-05-01 + if(nkb==0) + { + WARNING("LCAO_Orbitals","No non-local projectos, it must all be H atoms."); + return; + } - //lmax and nchimax for type it - int lmaxt=0; - int nchimaxt=0; - this->read_orb_file(in_ao, it, lmaxt, nchimaxt, this->Phi); + this->itiaib2ib_all.create(ntype, ucell.namax, this->nkb); + + int ib_all = 0; + for(int it=0; itnproj[it]; ib++) + { + for(int m=0; m< 2*Beta[it].Proj[ib].getL()+1; m++) + { + itiaib2ib_all(it,ia,ib) = ib_all; + ++ib_all; + } + } + */ + } + } + assert(ib_all==nkb); + + + int nh_max = 0; + for(int it=0; itib2_ylm.create(ntype, nh_max); + for(int it=0; itnproj[it]; ib++) + { + const int L = Beta[it].Proj[ib].getL(); + for(int m=0; m<2*L+1; m++) + { + this->ib2_ylm(it, index) = L*L+m; + ++index; + } + } + } - //lmax and nchimax for all types - this->lmax = std::max(this->lmax, lmaxt); - this->nchimax = std::max(this->nchimax, nchimaxt); - - in_ao.close(); return; } - //caoyu add 2021-3-16 void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis { TITLE("LCAO_Orbitals", "Read_Descriptor"); - ifstream in_de; + ifstream in; ofs_running << " " << setw(12) << "DESCRIPTOR" << setw(3) << "L" << setw(3) << "N" << setw(8) << "nr" << setw(8) << "dr" << setw(8) << "RCUT" << setw(12) << "CHECK_UNIT" @@ -787,8 +1027,8 @@ void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis bool open = false; if (MY_RANK == 0) { - in_de.open(this->descriptor_file.c_str()); - if (in_de) + in.open(this->descriptor_file.c_str()); + if (in) { open = true; } @@ -802,91 +1042,70 @@ void LCAO_Orbitals::Read_Descriptor(void) //read descriptor basis WARNING_QUIT("LCAO_Orbitals::Read_Descriptor", "Couldn't find orbital files for descriptor"); } - this->lmax_d = 0; - this->nchimax_d = 0; - - this->read_orb_file(in_de, 0, this->lmax_d, this->nchimax_d, this->Alpha); - - in_de.close(); - - return; -} - - -void LCAO_Orbitals::read_orb_file( - ifstream &ifs, - const int &it, - int &lmax, - int &nchimax, - Numerical_Orbital* ao) -{ - TITLE("LCAO_Orbitals","read_orb_file"); + //read lmax and nchi[l] + int lmax = 0; + int nchimax = 0; + int nchi[10]={0}; char word[80]; if (MY_RANK == 0) { - while (ifs.good()) + while (in.good()) { - ifs >> word; + in >> word; if (std::strcmp(word, "Lmax") == 0) { - ifs >> lmax; + in >> lmax; break; } } - } -#ifdef __MPI - Parallel_Common::bcast_int(lmax); -#endif - - int* nchi = new int[lmax]; // allocate space: number of chi for each L. - - if (MY_RANK == 0) - { + // allocate space + // number of chi for each L. for (int l = 0; l <= lmax; l++) { - ifs >> word >> word >> word >> nchi[l]; + in >> word >> word >> word >> nchi[l]; nchimax = std::max(nchimax, nchi[l]); } } #ifdef __MPI - Parallel_Common::bcast_int(nchimax); - Parallel_Common::bcast_int(nchi, lmax + 1); + Parallel_Common::bcast_int(lmax); + Parallel_Common::bcast_int(nchimax); + Parallel_Common::bcast_int(nchi, lmax + 1); #endif - + this->lmax_d = lmax; + this->nchimax_d = nchimax; // calculate total number of chi int total_nchi = 0; for (int l = 0; l <= lmax; l++) { total_nchi += nchi[l]; } - //OUT(ofs_running,"Total number of chi(l,n)",total_nchi); - delete[] ao[it].phiLN; - ao[it].phiLN = new Numerical_Orbital_Lm[total_nchi]; + //OUT(ofs_running,"Total number of chi(l,n)",total_nchi); + this->Alpha[0].phiLN = new Numerical_Orbital_Lm[total_nchi]; - int meshr=0; // number of mesh points - int meshr_read=0; - double dr=0.0; + int meshr; // number of mesh points + int meshr_read; + double dr; if (MY_RANK == 0) { - while (ifs.good()) + while (in.good()) { - ifs >> word; + in >> word; if (std::strcmp(word, "END") == 0) // Peize Lin fix bug about strcmp 2016-08-02 { break; } } - CHECK_NAME(ifs, "Mesh"); - ifs >> meshr; + CHECK_NAME(in, "Mesh"); + in >> meshr; meshr_read = meshr; if (meshr % 2 == 0) { ++meshr; } - CHECK_NAME(ifs, "dr"); - ifs >> dr; + CHECK_NAME(in, "dr"); + in >> dr; } #ifdef __MPI @@ -896,12 +1115,8 @@ void LCAO_Orbitals::read_orb_file( #endif int count = 0; - string name1; - string name2; - string name3; - int tmp_it=0; - int tmp_l=0; - int tmp_n=0; + string name1, name2; + int tmp_l, tmp_n; for (int L = 0; L <= lmax; L++) { @@ -922,13 +1137,10 @@ void LCAO_Orbitals::read_orb_file( psir = new double[meshr]; rab = new double[meshr]; - for(int im=0; im> name1 >> name2>> name3; - ifs >> tmp_it >> tmp_l >> tmp_n; - assert( name1 == "Type" ); + in >> name1 >> name2; + in >> tmp_l >> tmp_n; if (L == tmp_l && N == tmp_n) { // meshr_read is different from meshr if meshr is even number. for (int ir = 0; ir < meshr_read; ir++) { - ifs >> psi[ir]; + in >> psi[ir]; + /* + double rl = pow (ir*dr, l); + psi[ir] *= rl; + */ psir[ir] = psi[ir] * radial[ir]; } find = true; @@ -972,7 +1187,7 @@ void LCAO_Orbitals::read_orb_file( double no_use; for (int ir = 0; ir < meshr_read; ir++) { - ifs >> no_use; + in >> no_use; } } }//end find @@ -983,7 +1198,7 @@ void LCAO_Orbitals::read_orb_file( #endif if (!find) { - WARNING_QUIT("LCAO_Orbitals::read_orb_file", "Can't find orbitals."); + WARNING_QUIT("LCAO_Orbitals::Read_Descriptor", "Can't find descriptor orbitals."); } #ifdef __MPI @@ -992,16 +1207,16 @@ void LCAO_Orbitals::read_orb_file( #endif // renormalize radial wave functions - double* inner = new double[meshr](); + double* inner = new double[meshr]; for (int ir = 0; ir < meshr; ir++) { inner[ir] = psir[ir] * psir[ir]; } double unit = 0.0; - Integral::Simpson_Integral(meshr, inner, rab, unit); - - assert(unit>0.0); +// PLEASE make Simpson_Integral as input parameters? +// mohan note 2021-03-23 + Mathzone::Simpson_Integral(meshr, inner, rab, unit); // check unit: \sum ( psi[r] * r )^2 = 1 ofs_running << setprecision(3) << setw(12) << unit; @@ -1016,13 +1231,13 @@ void LCAO_Orbitals::read_orb_file( { inner[ir] = psir[ir] * psir[ir]; } - Integral::Simpson_Integral(meshr, inner, rab, unit); + Mathzone::Simpson_Integral(meshr, inner, rab, unit); delete[] inner; ofs_running << setw(12) << unit << endl; - ao[it].phiLN[count].set_orbital_info( - ucell.atoms[it].label, - it, //type + this->Alpha[0].phiLN[count].set_orbital_info( + "H", //any type + 1, //any type L, //angular momentum L N, // number of orbitals of this L meshr, // number of radial mesh @@ -1044,13 +1259,14 @@ void LCAO_Orbitals::read_orb_file( ++count; } } - ao[it].set_orbital_info( - it, // type - ucell.atoms[it].label, // label + + in.close(); + + this->Alpha[0].set_orbital_info( + 1, // any type + "H", // any label lmax, nchi, total_nchi); //copy twice ! - - delete[] nchi; return; } diff --git a/ABACUS.develop/source/src_lcao/ORB_read.h b/ABACUS.develop/source/src_lcao/ORB_read.h index 2a58aee82e..06ed11f642 100644 --- a/ABACUS.develop/source/src_lcao/ORB_read.h +++ b/ABACUS.develop/source/src_lcao/ORB_read.h @@ -1,6 +1,7 @@ #ifndef LCAO_ORBITALS_H #define LCAO_ORBITALS_H +#include "../src_pw/tools.h" #include "ORB_atomic.h" #include "ORB_atomic_lm.h" #include "ORB_nonlocal.h" @@ -19,32 +20,22 @@ class LCAO_Orbitals LCAO_Orbitals(); ~LCAO_Orbitals(); - void Read_Orbitals( - const int &ntype_in, - const int &lmax_in, - const int &out_descriptor, // mohan add 2021-04-25 - const int &out_r_matrix, // mohan add 2021-04-26 - const int &my_rank); // mohan add 2021-04-26 + void Read_Orbitals(void); - void Read_PAO( - const int& it, - const int& my_rank); // mohan add 2021-04-26 + void Read_PAO(const int& it); -#ifdef __NORMAL - -#else // in order to get rid of the .NONLOCAL file. void Set_NonLocal(const int &it, int &n_projectors); // read in the NONLOCAL projector from file. void Read_NonLocal(const int& it, int &n_projectors); -#endif + void set_nl_index(void); void Read_Descriptor(void); //caoyu add 2020-3-16 #ifdef __MPI - void bcast_files(const int &ntype_in); + void bcast_files(void); #endif const double& get_ecutwfc(void) const {return ecutwfc;} @@ -76,6 +67,9 @@ class LCAO_Orbitals double Rmax; int *nproj; //mohan add 2010-12-19 int nprojmax; // mohan add 2010-03-07 + int nkb; // total number of projectors. + IntArray itiaib2ib_all; + IntArray ib2_ylm; double dr_uniform; @@ -88,17 +82,12 @@ class LCAO_Orbitals private: - int ntype; // number of elements - int kmesh; // number of points on kmesh - + int kmesh; int lmax; int nchimax; - int lmax_d; //caoyu add 2021-03-17 int nchimax_d; //caoyu add 2021-03-17 - void read_orb_file(ifstream &ifs, - const int &it, int &lmax, - int &nchimax, Numerical_Orbital* ao); //caoyu add 2021-04-26 + int ntype; }; diff --git a/ABACUS.develop/source/src_lcao/ORB_table_alpha.cpp b/ABACUS.develop/source/src_lcao/ORB_table_alpha.cpp index 58b298272b..d0f639d28d 100644 --- a/ABACUS.develop/source/src_lcao/ORB_table_alpha.cpp +++ b/ABACUS.develop/source/src_lcao/ORB_table_alpha.cpp @@ -1,465 +1,468 @@ -//caoyu add 2021-03-17 -#include "ORB_table_alpha.h" -#include "ORB_read.h" -#include "../src_global/math_integral.h" -#include - -double ORB_table_alpha::dr = -1.0; - -ORB_table_alpha::ORB_table_alpha() -{ - destroy_nr = false; - - ntype = 0; - lmax = 0; - kmesh = 0; - Rmax = 0.0; - dr = 0.0; - dk = 0.0; - - nlm = 0; - Rmesh = 0; - - kpoint = new double[1]; - r = new double[1]; - rab = new double[1]; - kab = new double[1]; - DS_2Lplus1 = new int[1]; -} - -ORB_table_alpha::~ORB_table_alpha() -{ - delete[] kpoint; - delete[] r; - delete[] rab; - delete[] kab; - delete[] DS_2Lplus1; -} - -void ORB_table_alpha::allocate( - const int &ntype_in, - const int &lmax_in, - const int &kmesh_in, - const double &Rmax_in, - const double &dr_in, - const double &dk_in) -{ - TITLE("ORB_table_alpha", "allocate"); - - this->ntype = ntype_in; // type of elements. - this->lmax = lmax_in; - this->kmesh = kmesh_in; - this->Rmax = Rmax_in; - this->dr = dr_in; - this->dk = dk_in; - - assert(ntype > 0); - assert(lmax >= 0); - assert(kmesh > 0.0); - assert(Rmax >= 0.0); - assert(dr > 0.0); - assert(dk > 0.0); - - // calculated from input parameters - this->nlm = (2 * lmax + 1) * (2 * lmax + 1); - this->Rmesh = static_cast(Rmax / dr) + 4; - if (Rmesh % 2 == 0) - { - ++Rmesh; - } - - // OUT(ofs_running,"lmax",lmax); - // OUT(ofs_running,"Rmax (Bohr)",Rmax); - // OUT(ofs_running,"dr (Bohr)",dr); - // OUT(ofs_running,"dk",dk); - // OUT(ofs_running,"nlm",nlm); - // OUT(ofs_running,"kmesh",kmesh); - - delete[] kpoint; - delete[] r; - kpoint = new double[kmesh]; - r = new double[Rmesh]; - - delete[] rab; - delete[] kab; - kab = new double[kmesh]; - rab = new double[Rmesh]; - - for (int ik = 0; ik < kmesh; ik++) - { - kpoint[ik] = ik * dk_in; - kab[ik] = dk_in; - } - - for (int ir = 0; ir < Rmesh; ir++) - { - r[ir] = ir * dr; - rab[ir] = dr; - } - - // OUT(ofs_running,"allocate kpoint, r, rab, kab","Done"); - return; -} - -int ORB_table_alpha::get_rmesh(const double &R1, const double &R2) -{ - int rmesh = static_cast((R1 + R2) / ORB_table_alpha::dr) + 5; - //mohan update 2009-09-08 +1 ==> +5 - //considering interpolation or so on... - if (rmesh % 2 == 0) - rmesh++; - - if (rmesh <= 0) - { - ofs_warning << "\n R1 = " << R1 << " R2 = " << R2; - ofs_warning << "\n rmesh = " << rmesh; - WARNING_QUIT("ORB_table_alpha::get_rmesh", "rmesh <= 0"); - } - return rmesh; -} - -void ORB_table_alpha::cal_S_PhiAlpha_R( - Sph_Bessel_Recursive::D2 *pSB, // mohan add 2021-03-06 - const int &l, - const Numerical_Orbital_Lm &n1, - const Numerical_Orbital_Lm &n2, - const int &rmesh, - double *rs, - double *drs) -{ - timer::tick("ORB_table_alpha", "S_PhiAlpha_R"); - - assert(kmesh > 0); - - //start calc - double *k1_dot_k2 = new double[kmesh]; - - for (int ik = 0; ik < kmesh; ik++) - { - k1_dot_k2[ik] = n1.getPsi_k(ik) * n2.getPsi_k(ik); - } - - //previous version - double *integrated_func = new double[kmesh]; - - const vector> &jlm1 = pSB->get_jlx()[l - 1]; - const vector> &jl = pSB->get_jlx()[l]; - const vector> &jlp1 = pSB->get_jlx()[l + 1]; - - for (int ir = 0; ir < rmesh; ir++) - { - ZEROS(integrated_func, kmesh); - double temp = 0.0; - - for (int ik = 0; ik < kmesh; ik++) - { - integrated_func[ik] = jl[ir][ik] * k1_dot_k2[ik]; - } - // Call simpson integration - Integral::Simpson_Integral(kmesh, integrated_func, kab, temp); - rs[ir] = temp * FOUR_PI; - - //drs - double temp1, temp2; - - if (l > 0) - { - for (int ik = 0; ik < kmesh; ik++) - { - integrated_func[ik] = jlm1[ir][ik] * k1_dot_k2[ik] * kpoint[ik]; - } - - Integral::Simpson_Integral(kmesh, integrated_func, kab, temp1); - } - - for (int ik = 0; ik < kmesh; ik++) - { - integrated_func[ik] = jlp1[ir][ik] * k1_dot_k2[ik] * kpoint[ik]; - } - - Integral::Simpson_Integral(kmesh, integrated_func, kab, temp2); - - if (l == 0) - { - drs[ir] = -FOUR_PI * temp2; - } - else - { - drs[ir] = FOUR_PI * (temp1 * l - (l + 1) * temp2) / (2.0 * l + 1); - } - } - - //liaochen modify on 2010/4/22 - //special case for R=0 - //we store Slm(R) / R**l at the fisrt point, rather than Slm(R) - if (l > 0) - { - ZEROS(integrated_func, kmesh); - double temp = 0.0; - - for (int ik = 0; ik < kmesh; ik++) - { - integrated_func[ik] = k1_dot_k2[ik] * pow(kpoint[ik], l); - } - - // Call simpson integration - Integral::Simpson_Integral(kmesh, integrated_func, kab, temp); - rs[0] = FOUR_PI / Mathzone_Add1::dualfac(2 * l + 1) * temp; - } - - delete[] integrated_func; - delete[] k1_dot_k2; - - timer::tick("ORB_table_alpha", "S_PhiAlpha_R"); - return; -} - -void ORB_table_alpha::init_Table_Alpha( - Sph_Bessel_Recursive::D2 *pSB) -{ - TITLE("ORB_table_alpha", "init_Table_Alpha"); - timer::tick("ORB_table_alpha", "init_Table_Alpha", 'D'); - - assert(ntype > 0); - - // (1) allocate 1st dimension ( overlap, derivative) - this->Table_DSR = new double ****[2]; - // (2) allocate 2nd dimension ( overlap, derivative) - this->Table_DSR[0] = new double ***[this->ntype]; - this->Table_DSR[1] = new double ***[this->ntype]; - - // <1Phi|2Alpha> - for (int T1 = 0; T1 < ntype; T1++) // type 1 is orbital - { - const int Lmax1 = ORB.Phi[T1].getLmax(); - const int Lmax2 = ORB.Alpha[0].getLmax(); - const int lmax_now = std::max(Lmax1, Lmax2); - int L2plus1 = 2 * lmax_now + 1; - //------------------------------------------------------------- - // how many - // here we count all possible psi with (L,N) index for type T1. - //------------------------------------------------------------- - const int pairs_chi = ORB.Phi[T1].getTotal_nchi() * ORB.Alpha[0].getTotal_nchi(); - - if (pairs_chi == 0) - { - continue; - } - - // init 2nd dimension - this->Table_DSR[0][T1] = new double **[pairs_chi]; - this->Table_DSR[1][T1] = new double **[pairs_chi]; - - const double Rcut1 = ORB.Phi[T1].getRcut(); - for (int L1 = 0; L1 < Lmax1 + 1; L1++) - { - for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) - { - for (int L2 = 0; L2 < Lmax2 + 1; L2++) - { - for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); N2++) - { - // get the second index. - const int Opair = this->DS_Opair(T1, L1, L2, N1, N2); - - // init 3rd dimension - this->Table_DSR[0][T1][Opair] = new double *[L2plus1]; - this->Table_DSR[1][T1][Opair] = new double *[L2plus1]; - - const double Rcut1 = ORB.Phi[T1].getRcut(); - const double Rcut2 = ORB.Alpha[0].getRcut(); - assert(Rcut1 > 0.0 && Rcut1 < 100); - assert(Rcut2 > 0.0 && Rcut2 < 100); - - const int rmesh = this->get_rmesh(Rcut1, Rcut2); - assert(rmesh < this->Rmesh); - - //L=|L1-L2|,|L1-L2|+2,...,L1+L2 - const int SL = abs(L1 - L2); - const int AL = L1 + L2; - - for (int L = 0; L < L2plus1; L++) - { - //Allocation - this->Table_DSR[0][T1][Opair][L] = new double[rmesh]; - this->Table_DSR[1][T1][Opair][L] = new double[rmesh]; - - Memory::record("ORB_table_alpha", "Table_DSR", - 2 * this->ntype * pairs_chi * rmesh, "double"); - - //for those L whose Gaunt Coefficients = 0, we - //assign every element in Table_DSR as zero - if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) - { - ZEROS(Table_DSR[0][T1][Opair][L], rmesh); - ZEROS(Table_DSR[1][T1][Opair][L], rmesh); - - continue; - } - - this->cal_S_PhiAlpha_R( - pSB, // mohan add 2021-03-06 - L, - ORB.Phi[T1].PhiLN(L1, N1), - ORB.Alpha[0].PhiLN(L2, N2), // mohan update 2011-03-07 - rmesh, - this->Table_DSR[0][T1][Opair][L], - this->Table_DSR[1][T1][Opair][L]); - } // end L2plus1 - } // end N2 - } // end L2 - } // end N1 - } // end L1 - } // end T1 - destroy_nr = true; - - // OUT(ofs_running,"allocate non-local potential matrix","Done"); - timer::tick("ORB_table_alpha", "init_Table_Alpha", 'D'); - return; -} - -void ORB_table_alpha::Destroy_Table_Alpha(void) -{ - if (!destroy_nr) - return; - - const int ntype = ORB.get_ntype(); - for (int ir = 0; ir < 2; ir++) - { - for (int T1 = 0; T1 < ntype; T1++) - { - const int Lmax1 = ORB.Phi[T1].getLmax(); - const int Lmax2 = ORB.Alpha[0].getLmax(); - const int lmax_now = std::max(Lmax1, Lmax2); - const int pairs = ORB.Phi[T1].getTotal_nchi() * ORB.Alpha[0].getTotal_nchi(); - - // mohan fix bug 2011-03-30 - if (pairs == 0) - continue; - for (int dim2 = 0; dim2 < pairs; dim2++) - { - for (int L = 0; L < 2 * lmax_now + 1; L++) - { - delete[] Table_DSR[ir][T1][dim2][L]; - } - delete[] Table_DSR[ir][T1][dim2]; - } - delete[] Table_DSR[ir][T1]; - } - delete[] Table_DSR[ir]; - } - delete[] Table_DSR; - return; -} - -void ORB_table_alpha::init_DS_2Lplus1(void) -{ - TITLE("Make_Overlap_Table", "init_DS_2Lplus1"); - assert(this->ntype > 0); - delete[] DS_2Lplus1; - DS_2Lplus1 = new int[ntype]; // 2Lmax+1 for each T1 - - int index = 0; - for (int T1 = 0; T1 < ntype; T1++) - { - this->DS_2Lplus1[T1] = max(ORB.Phi[T1].getLmax(), ORB.Alpha[0].getLmax()) * 2 + 1; - } - return; -} - -void ORB_table_alpha::init_DS_Opair(void) -{ - const int lmax = ORB.get_lmax(); - const int nchimax = ORB.get_nchimax(); - const int lmax_d = ORB.get_lmax_d(); - const int nchimax_d = ORB.get_nchimax_d(); - assert(lmax + 1 > 0); - assert(lmax_d + 1 > 0); - assert(nchimax > 0); - assert(nchimax_d > 0); - - this->DS_Opair.create(this->ntype, lmax + 1, lmax_d + 1, nchimax, nchimax_d); - - // <1psi|2beta> - // 1. orbital - for (int T1 = 0; T1 < ntype; T1++) //alpha is not related to atom type ! - { - int index = 0; - for (int L1 = 0; L1 < ORB.Phi[T1].getLmax() + 1; L1++) - { - for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) - { - for (int L2 = 0; L2 < ORB.Alpha[0].getLmax() + 1; L2++) - { - for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); N2++) - { - this->DS_Opair(T1, L1, L2, N1, N2) = index; - ++index; - } - } - } - } - } - return; -} - -/* -//caoyu add 2021-03-20 -void ORB_table_alpha::print_Table_DSR(void) -{ - TITLE("ORB_table_alpha", "print_Table_DSR"); - NEW_PART("Overlap table S between lcao orbital and descriptor basis : S_{I_mu_alpha}"); - - ofstream ofs; - stringstream ss; - // the parameter 'winput::spillage_outdir' is read from INPUTw. - ss << "./S_I_mu_alpha.dat"; - if (MY_RANK == 0) - { - ofs.open(ss.str().c_str()); - } - - for (int T1 = 0; T1 < this->ntype; T1++) //T1 - { - const int Lmax1 = ORB.Phi[T1].getLmax(); - const int Lmax2 = ORB.Alpha[0].getLmax(); - for (int L1 = 0; L1 < Lmax1 + 1; L1++) - { - for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) - { - for (int L2 = 0; L2 < Lmax2 + 1; L2++) - { - for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); N2++) - { - const int Opair = this->DS_Opair(T1, L1, L2, N1, N2); //Opair - //ofs < +#include "../src_ri/exx_abfs.h" +#include "../src_io/winput.h" + +double ORB_table_alpha::dr = -1.0; + +ORB_table_alpha::ORB_table_alpha() +{ + destroy_nr = false; + + ntype = 0; + lmax = 0; + kmesh = 0; + Rmax = 0.0; + dr = 0.0; + dk = 0.0; + + nlm = 0; + Rmesh = 0; + + kpoint = new double[1]; + r = new double[1]; + rab = new double[1]; + kab = new double[1]; + DS_2Lplus1 = new int[1]; +} + +ORB_table_alpha::~ORB_table_alpha() +{ + delete[] kpoint; + delete[] r; + delete[] rab; + delete[] kab; + delete[] DS_2Lplus1; +} + +void ORB_table_alpha::allocate +( + const int& ntype_in, + const int& lmax_in, + const int& kmesh_in, + const double& Rmax_in, + const double& dr_in, + const double& dk_in +) +{ + TITLE("ORB_table_alpha", "allocate"); + + this->ntype = ntype_in;// type of elements. + this->lmax = lmax_in; + this->kmesh = kmesh_in; + this->Rmax = Rmax_in; + this->dr = dr_in; + this->dk = dk_in; + + assert(ntype > 0); + assert(lmax >= 0); + assert(kmesh > 0.0); + assert(Rmax >= 0.0); + assert(dr > 0.0); + assert(dk > 0.0); + + // calculated from input parameters + this->nlm = (2 * lmax + 1) * (2 * lmax + 1); + this->Rmesh = static_cast(Rmax / dr) + 4; + if (Rmesh % 2 == 0) + { + ++Rmesh; + } + + // OUT(ofs_running,"lmax",lmax); + // OUT(ofs_running,"Rmax (Bohr)",Rmax); + // OUT(ofs_running,"dr (Bohr)",dr); + // OUT(ofs_running,"dk",dk); + // OUT(ofs_running,"nlm",nlm); + // OUT(ofs_running,"kmesh",kmesh); + + delete[] kpoint; + delete[] r; + kpoint = new double[kmesh]; + r = new double[Rmesh]; + + delete[] rab; + delete[] kab; + kab = new double[kmesh]; + rab = new double[Rmesh]; + + for (int ik = 0; ik < kmesh; ik++) + { + kpoint[ik] = ik * dk_in; + kab[ik] = dk_in; + } + + for (int ir = 0; ir < Rmesh; ir++) + { + r[ir] = ir * dr; + rab[ir] = dr; + } + + // OUT(ofs_running,"allocate kpoint, r, rab, kab","Done"); + return; +} + + +int ORB_table_alpha::get_rmesh(const double& R1, const double& R2) +{ + int rmesh = static_cast((R1 + R2) / ORB_table_alpha::dr) + 5; + //mohan update 2009-09-08 +1 ==> +5 + //considering interpolation or so on... + if (rmesh % 2 == 0) rmesh++; + + if (rmesh <= 0) + { + ofs_warning << "\n R1 = " << R1 << " R2 = " << R2; + ofs_warning << "\n rmesh = " << rmesh; + WARNING_QUIT("ORB_table_alpha::get_rmesh", "rmesh <= 0"); + } + return rmesh; +} + + + +void ORB_table_alpha::cal_S_PhiAlpha_R( + Sph_Bessel_Recursive::D2* pSB, // mohan add 2021-03-06 + const int& l, + const Numerical_Orbital_Lm& n1, + const Numerical_Orbital_Lm& n2, + const int& rmesh, + double* rs, + double* drs) +{ + timer::tick("ORB_table_alpha", "S_PhiAlpha_R"); + + assert(kmesh > 0); + + //start calc + double* k1_dot_k2 = new double[kmesh]; + + for (int ik = 0; ik < kmesh; ik++) + { + k1_dot_k2[ik] = n1.getPsi_k(ik) * n2.getPsi_k(ik); + } + + //previous version + double* integrated_func = new double[kmesh]; + + const vector>& jlm1 = pSB->get_jlx()[l - 1]; + const vector>& jl = pSB->get_jlx()[l]; + const vector>& jlp1 = pSB->get_jlx()[l + 1]; + for (int ir = 0; ir < rmesh; ir++) + { + ZEROS(integrated_func, kmesh); + double temp = 0.0; + + for (int ik = 0; ik < kmesh; ik++) + { + integrated_func[ik] = jl[ir][ik] * k1_dot_k2[ik]; + } + // Call simpson integration + Mathzone::Simpson_Integral(kmesh, integrated_func, kab, temp); + rs[ir] = temp * FOUR_PI; + + //drs + double temp1, temp2; + + if (l > 0) + { + for (int ik = 0; ik < kmesh; ik++) + { + integrated_func[ik] = jlm1[ir][ik] * k1_dot_k2[ik] * kpoint[ik]; + } + + Mathzone::Simpson_Integral(kmesh, integrated_func, kab, temp1); + } + + + for (int ik = 0; ik < kmesh; ik++) + { + integrated_func[ik] = jlp1[ir][ik] * k1_dot_k2[ik] * kpoint[ik]; + } + + Mathzone::Simpson_Integral(kmesh, integrated_func, kab, temp2); + + if (l == 0) + { + drs[ir] = -FOUR_PI * temp2; + } + else + { + drs[ir] = FOUR_PI * (temp1 * l - (l + 1) * temp2) / (2.0 * l + 1); + } + } + + //liaochen modify on 2010/4/22 + //special case for R=0 + //we store Slm(R) / R**l at the fisrt point, rather than Slm(R) + if (l > 0) + { + ZEROS(integrated_func, kmesh); + double temp = 0.0; + + for (int ik = 0; ik < kmesh; ik++) + { + integrated_func[ik] = k1_dot_k2[ik] * pow(kpoint[ik], l); + } + + // Call simpson integration + Mathzone::Simpson_Integral(kmesh, integrated_func, kab, temp); + rs[0] = FOUR_PI / Mathzone_Add1::dualfac(2 * l + 1) * temp; + } + + delete[] integrated_func; + + + delete[] k1_dot_k2; + timer::tick("ORB_table_alpha", "S_PhiAlpha_R"); + return; +} + + +void ORB_table_alpha::init_Table_Alpha(Sph_Bessel_Recursive::D2* pSB) +{ + TITLE("ORB_table_alpha", "init_Table_Alpha"); + timer::tick("ORB_table_alpha", "init_Table_Alpha", 'D'); + + // (1) allocate 1st dimension ( overlap, derivative) + this->Table_DSR = new double**** [2]; + // (2) allocate 2nd dimension ( overlap, derivative) + this->Table_DSR[0] = new double*** [this->ntype]; + this->Table_DSR[1] = new double*** [this->ntype]; + + // <1Phi|2Alpha> + for (int T1 = 0; T1 < ntype; T1++) // type 1 is orbital + { + const int Lmax1 = ORB.Phi[T1].getLmax(); + const int Lmax2 = ORB.Alpha[0].getLmax(); + const int lmax_now = std::max(Lmax1, Lmax2); + int L2plus1 = 2 * lmax_now + 1; + //------------------------------------------------------------- + // how many + // here we count all possible psi with (L,N) index for type T1. + //------------------------------------------------------------- + const int pairs_chi = ORB.Phi[T1].getTotal_nchi() * ORB.Alpha[0].getTotal_nchi(); + + if (pairs_chi == 0)continue; + + // init 2nd dimension + this->Table_DSR[0][T1] = new double** [pairs_chi]; + this->Table_DSR[1][T1] = new double** [pairs_chi]; + + const double Rcut1 = ORB.Phi[T1].getRcut(); + for (int L1 = 0; L1 < Lmax1 + 1; L1++) + { + for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) + { + for (int L2 = 0; L2 < Lmax2 + 1; L2++) + { + for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); N2++) + { + // get the second index. + const int Opair = this->DS_Opair(T1, L1, L2, N1, N2); + + // init 3rd dimension + this->Table_DSR[0][T1][Opair] = new double* [L2plus1]; + this->Table_DSR[1][T1][Opair] = new double* [L2plus1]; + + const double Rcut1 = ORB.Phi[T1].getRcut(); + const double Rcut2 = ORB.Alpha[0].getRcut(); + assert(Rcut1 > 0.0 && Rcut1 < 100); + assert(Rcut2 > 0.0 && Rcut2 < 100); + + const int rmesh = this->get_rmesh(Rcut1, Rcut2); + assert(rmesh < this->Rmesh); + + //L=|L1-L2|,|L1-L2|+2,...,L1+L2 + const int SL = abs(L1 - L2); + const int AL = L1 + L2; + + for (int L = 0; L < L2plus1; L++) + { + //Allocation + this->Table_DSR[0][T1][Opair][L] = new double[rmesh]; + this->Table_DSR[1][T1][Opair][L] = new double[rmesh]; + + Memory::record("ORB_table_alpha", "Table_DSR", + 2 * this->ntype * pairs_chi * rmesh, "double"); + + //for those L whose Gaunt Coefficients = 0, we + //assign every element in Table_DSR as zero + if ((L > AL) || (L < SL) || ((L - SL) % 2 == 1)) + { + ZEROS(Table_DSR[0][T1][Opair][L], rmesh); + ZEROS(Table_DSR[1][T1][Opair][L], rmesh); + + continue; + } + + this->cal_S_PhiAlpha_R( + pSB, // mohan add 2021-03-06 + L, + ORB.Phi[T1].PhiLN(L1, N1), + ORB.Alpha[0].PhiLN(L2, N2), // mohan update 2011-03-07 + rmesh, + this->Table_DSR[0][T1][Opair][L], + this->Table_DSR[1][T1][Opair][L]); + }// end L2plus1 + }// end N2 + }// end L2 + }// end N1 + }// end L1 + }// end T1 + destroy_nr = true; + + + // OUT(ofs_running,"allocate non-local potential matrix","Done"); + timer::tick("ORB_table_alpha", "init_Table_Alpha", 'D'); + return; +} + + +void ORB_table_alpha::Destroy_Table_Alpha(void) +{ + if (!destroy_nr) return; + + const int ntype = ORB.get_ntype(); + for (int ir = 0; ir < 2; ir++) + { + for (int T1 = 0; T1 < ntype; T1++) + { + const int Lmax1 = ORB.Phi[T1].getLmax(); + const int Lmax2 = ORB.Alpha[0].getLmax(); + const int lmax_now = std::max(Lmax1, Lmax2); + const int pairs = ORB.Phi[T1].getTotal_nchi() * ORB.Alpha[0].getTotal_nchi(); + + // mohan fix bug 2011-03-30 + if (pairs == 0) continue; + for (int dim2 = 0; dim2 < pairs; dim2++) + { + for (int L = 0; L < 2*lmax_now + 1; L++) + { + delete[] Table_DSR[ir][T1][dim2][L]; + } + delete[] Table_DSR[ir][T1][dim2]; + } + delete[] Table_DSR[ir][T1]; + } + delete[] Table_DSR[ir]; + } + delete[] Table_DSR; + return; +} + +void ORB_table_alpha::init_DS_2Lplus1(void) +{ + TITLE("Make_Overlap_Table", "init_DS_2Lplus1"); + assert(this->ntype > 0); + delete[] DS_2Lplus1; + DS_2Lplus1=new int[ntype]; // 2Lmax+1 for each T1 + + int index = 0; + for (int T1 = 0; T1 < ntype; T1++) + { + this->DS_2Lplus1[T1] = max(ORB.Phi[T1].getLmax(), ORB.Alpha[0].getLmax()) * 2 + 1; + } + return; +} + +void ORB_table_alpha::init_DS_Opair(void) +{ + const int lmax = ORB.get_lmax(); + const int nchimax = ORB.get_nchimax(); + const int lmax_d = ORB.get_lmax_d(); + const int nchimax_d = ORB.get_nchimax_d(); + assert(lmax + 1 > 0); + assert(lmax_d + 1 > 0); + assert(nchimax > 0); + assert(nchimax_d > 0); + + this->DS_Opair.create(this->ntype, lmax+1, lmax_d+1, nchimax, nchimax_d); + + // <1psi|2beta> + // 1. orbital + for (int T1 = 0; T1 < ntype; T1++) //alpha is not related to atom type ! + { + int index = 0; + for (int L1 = 0; L1 < ORB.Phi[T1].getLmax() + 1; L1++) + { + for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) + { + for (int L2 = 0; L2 < ORB.Alpha[0].getLmax() + 1; L2++) + { + for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); N2++) + { + this->DS_Opair(T1, L1, L2, N1, N2) = index; + ++index; + } + } + } + } + } + return; +} + +//caoyu add 2021-03-20 +void ORB_table_alpha::print_Table_DSR(void) +{ + TITLE("ORB_table_alpha", "print_Table_DSR"); + NEW_PART("Overlap table S between lcao orbital and descriptor basis : S_{I_mu_alpha}"); + + ofstream ofs; + stringstream ss; + // the parameter 'winput::spillage_outdir' is read from INPUTw. + ss << winput::spillage_outdir << "/" << "S_I_mu_alpha.dat"; + if (MY_RANK == 0) + { + ofs.open(ss.str().c_str()); + } + + for (int T1 = 0; T1 < this->ntype; T1++) //T1 + { + const int Lmax1 = ORB.Phi[T1].getLmax(); + const int Lmax2 = ORB.Alpha[0].getLmax(); + for (int L1 = 0; L1 < Lmax1 + 1; L1++) + { + for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) + { + for (int L2 = 0; L2 < Lmax2 + 1; L2++) + { + for (int N2 = 0; N2 < ORB.Alpha[0].getNchi(L2); N2++) + { + const int Opair = this->DS_Opair(T1, L1, L2, N1, N2); //Opair + ofs < #include "ORB_table_beta.h" #include "ORB_read.h" -#include "../src_global/math_integral.h" +#include +#include "../src_ri/exx_abfs.h" double ORB_table_beta::dr = -1.0; @@ -121,11 +121,11 @@ int ORB_table_beta::get_rmesh(const double &R1, const double &R2) void ORB_table_beta::cal_VNL_PhiBeta_R( Sph_Bessel_Recursive::D2 *pSB, // mohan add 2021-03-06 - const int &l, - const Numerical_Orbital_Lm &n1, - const Numerical_Nonlocal_Lm &n2, - const int &rmesh, - double *rs, + const int &l, + const Numerical_Orbital_Lm &n1, + const Numerical_Nonlocal_Lm &n2, + const int &rmesh, + double *rs, double *drs) { timer::tick ("ORB_table_beta", "VNL_PhiBeta_R"); @@ -156,7 +156,7 @@ void ORB_table_beta::cal_VNL_PhiBeta_R( integrated_func[ik] = jl[ir][ik] * k1_dot_k2[ik]; } // Call simpson integration - Integral::Simpson_Integral(kmesh,integrated_func,kab,temp); + Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp); rs[ir] = temp * FOUR_PI; //drs @@ -169,7 +169,7 @@ void ORB_table_beta::cal_VNL_PhiBeta_R( integrated_func[ik] = jlm1[ir][ik] * k1_dot_k2[ik] * kpoint[ik]; } - Integral::Simpson_Integral(kmesh,integrated_func,kab,temp1); + Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp1); } @@ -178,7 +178,7 @@ void ORB_table_beta::cal_VNL_PhiBeta_R( integrated_func[ik] = jlp1[ir][ik] * k1_dot_k2[ik] * kpoint[ik]; } - Integral::Simpson_Integral(kmesh,integrated_func,kab,temp2); + Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp2); if (l == 0) { @@ -204,13 +204,14 @@ void ORB_table_beta::cal_VNL_PhiBeta_R( } // Call simpson integration - Integral::Simpson_Integral(kmesh,integrated_func,kab,temp); + Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp); rs[0] = FOUR_PI / Mathzone_Add1::dualfac (2*l+1) * temp; } delete [] integrated_func; - delete[] k1_dot_k2; + + delete[] k1_dot_k2; timer::tick ("ORB_table_beta", "VNL_PhiBeta_R"); return; } @@ -226,6 +227,7 @@ void ORB_table_beta::init_Table_Beta(Sph_Bessel_Recursive::D2 *pSB) // (2) allocate 2nd dimension ( overlap, derivative) this->Table_NR[0] = new double*** [this->NL_nTpairs]; this->Table_NR[1] = new double*** [this->NL_nTpairs]; + // <1Phi|2Beta> for (int T1 = 0; T1 < ntype ; T1++) // type 1 is orbital @@ -234,7 +236,8 @@ void ORB_table_beta::init_Table_Beta(Sph_Bessel_Recursive::D2 *pSB) { // Tpair: type pair. const int Tpair=this->NL_Tpair(T1,T2); - const int Lmax1 = ORB.Phi[T1].getLmax(); + const int Lmax1 = ORB.Phi[T1].getLmax(); + const int NBeta = ORB.nproj[T2]; //------------------------------------------------------------- @@ -259,6 +262,7 @@ void ORB_table_beta::init_Table_Beta(Sph_Bessel_Recursive::D2 *pSB) { for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) { + // number of projectors. for (int nb = 0; nb < NBeta; nb ++) { @@ -300,7 +304,6 @@ void ORB_table_beta::init_Table_Beta(Sph_Bessel_Recursive::D2 *pSB) } assert(nb < ORB.nproj[T2]); - this->cal_VNL_PhiBeta_R( pSB, // mohan add 2021-03-06 L, @@ -324,11 +327,11 @@ void ORB_table_beta::init_Table_Beta(Sph_Bessel_Recursive::D2 *pSB) } -void ORB_table_beta::Destroy_Table_Beta(LCAO_Orbitals &orb) +void ORB_table_beta::Destroy_Table_Beta(void) { if(!destroy_nr) return; - const int ntype = orb.get_ntype(); + const int ntype = ORB.get_ntype(); for(int ir = 0; ir < 2; ir ++) { for(int T1=0; T1NL_Tpair(T1,T2); const int L2plus1 = this->NL_L2plus1(T1,T2); - const int pairs = orb.Phi[T1].getTotal_nchi() * orb.nproj[T2]; + const int pairs = ORB.Phi[T1].getTotal_nchi() * ORB.nproj[T2]; // mohan fix bug 2011-03-30 if(pairs ==0) continue; @@ -399,11 +402,11 @@ void ORB_table_beta::init_NL_Tpair(void) -void ORB_table_beta::init_NL_Opair(LCAO_Orbitals &orb) +void ORB_table_beta::init_NL_Opair(void) { - const int lmax = orb.get_lmax(); - const int nchimax = orb.get_nchimax(); - const int nprojmax = orb.nprojmax; + const int lmax = ORB.get_lmax(); + const int nchimax = ORB.get_nchimax(); + const int nprojmax = ORB.nprojmax; // may have bug if we use all H! if( nprojmax == 0) @@ -424,13 +427,13 @@ void ORB_table_beta::init_NL_Opair(LCAO_Orbitals &orb) { const int nlpair = this->NL_Tpair(T1, T0); int index = 0; - for(int L1=0; L1 #include "ORB_table_phi.h" -#include "../src_global/math_integral.h" +#include "ORB_read.h" +#include +#include "../src_ri/exx_abfs.h" double ORB_table_phi::dr = -1.0; @@ -193,8 +194,7 @@ void ORB_table_phi::cal_ST_Phi12_R } // Call simpson integration double temp = 0.0; - - Integral::Simpson_Integral(kmesh,integrated_func,dk,temp); + Mathzone::Simpson_Integral(kmesh,integrated_func,dk,temp); rs[ir] = temp * FOUR_PI ; // Peize Lin accelerate 2017-10-02 @@ -215,8 +215,9 @@ void ORB_table_phi::cal_ST_Phi12_R integrated_func[ik] = (jlp1_r[ik]-fac*jlm1_r[ik]) * k1_dot_k2_dot_kpoint[ik]; } } - - Integral::Simpson_Integral(kmesh,integrated_func,dk,temp); + // PLEASE try to make Simpson_Integral as input parameters + // mohan note 2021-03-23 + Mathzone::Simpson_Integral(kmesh,integrated_func,dk,temp); drs[ir] = -FOUR_PI*(l+1)/(2.0*l+1) * temp; } @@ -234,7 +235,9 @@ void ORB_table_phi::cal_ST_Phi12_R integrated_func[ik] = k1_dot_k2[ik] * pow (kpoint[ik], l); } - Integral::Simpson_Integral(kmesh,integrated_func,kab,temp); + // PLEASE try to make Simpson_Integral as input parameters + // mohan note 2021-03-23 + Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp); rs[0] = FOUR_PI / Mathzone_Add1::dualfac (2*l+1) * temp; } @@ -323,8 +326,10 @@ void ORB_table_phi::cal_ST_Phi12_R integrated_func[ik] = jl_r[ik] * k1_dot_k2[ik]; } double temp = 0.0; - - Integral::Simpson_Integral(kmesh,VECTOR_TO_PTR(integrated_func),dk,temp); +// Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp); + // PLEASE try to make Simpson_Integral as input parameters + // mohan note 2021-03-23 + Mathzone::Simpson_Integral(kmesh,VECTOR_TO_PTR(integrated_func),dk,temp); rs[ir] = temp * FOUR_PI ; const vector &jlm1_r = jlm1[ir]; @@ -344,8 +349,10 @@ void ORB_table_phi::cal_ST_Phi12_R integrated_func[ik] = (jlp1_r[ik]-fac*jlm1_r[ik]) * k1_dot_k2_dot_kpoint[ik]; } } - - Integral::Simpson_Integral(kmesh,VECTOR_TO_PTR(integrated_func),dk,temp); +// Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp); + // PLEASE try to make Simpson_Integral as input parameters + // mohan note 2021-03-23 + Mathzone::Simpson_Integral(kmesh,VECTOR_TO_PTR(integrated_func),dk,temp); drs[ir] = -FOUR_PI*(l+1)/(2.0*l+1) * temp; } @@ -359,9 +366,10 @@ void ORB_table_phi::cal_ST_Phi12_R integrated_func[ik] = k1_dot_k2[ik] * pow (kpoint[ik], l); } double temp = 0.0; - - Integral::Simpson_Integral(kmesh,VECTOR_TO_PTR(integrated_func),dk,temp); - + // Mathzone::Simpson_Integral(kmesh,integrated_func,kab,temp); + // PLEASE try to make Simpson_Integral as input parameters + // mohan note 2021-03-23 + Mathzone::Simpson_Integral(kmesh,VECTOR_TO_PTR(integrated_func),dk,temp); // PLEASE try to make dualfac function as input parameters // mohan note 2021-03-23 rs[0] = FOUR_PI / Mathzone_Add1::dualfac (2*l+1) * temp; @@ -375,13 +383,11 @@ void ORB_table_phi::cal_ST_Phi12_R -void ORB_table_phi::init_Table( - const int &job0, - LCAO_Orbitals &orb) +void ORB_table_phi::init_Table( const int &job0 ) { TITLE("ORB_table_phi", "init_Table"); timer::tick("ORB_table_phi", "init_Table",'D'); - const int ntype = orb.get_ntype(); + const int ntype = ORB.get_ntype(); assert( ORB_table_phi::dr > 0.0); assert( OV_nTpairs>0); @@ -424,8 +430,8 @@ void ORB_table_phi::init_Table( { // get the bigger lmax between two types const int Tpair=this->OV_Tpair(T1,T2); - const int Lmax1 = orb.Phi[T1].getLmax(); - const int Lmax2 = orb.Phi[T2].getLmax(); + const int Lmax1 = ORB.Phi[T1].getLmax(); + const int Lmax2 = ORB.Phi[T2].getLmax(); //L2plus1 could be reduced by considering Gaunt Coefficient //remain to be modified @@ -442,8 +448,8 @@ void ORB_table_phi::init_Table( const int L2plus1 = 2*lmax_now + 1; - const int nchi1 = orb.Phi[T1].getTotal_nchi(); - const int nchi2 = orb.Phi[T2].getTotal_nchi(); + const int nchi1 = ORB.Phi[T1].getTotal_nchi(); + const int nchi2 = ORB.Phi[T2].getTotal_nchi(); const int pairs_chi = nchi1 * nchi2; // init 2nd dimension @@ -468,8 +474,8 @@ void ORB_table_phi::init_Table( break; } - const double Rcut1 = orb.Phi[T1].getRcut(); - const double Rcut2 = orb.Phi[T2].getRcut(); + const double Rcut1 = ORB.Phi[T1].getRcut(); + const double Rcut2 = ORB.Phi[T2].getRcut(); assert(Rcut1>0.0 && Rcut1<100); assert(Rcut2>0.0 && Rcut2<100); @@ -478,11 +484,11 @@ void ORB_table_phi::init_Table( for (int L1 = 0; L1 < Lmax1 + 1; L1++) { - for (int N1 = 0; N1 < orb.Phi[T1].getNchi(L1); N1++) + for (int N1 = 0; N1 < ORB.Phi[T1].getNchi(L1); N1++) { for (int L2 = 0; L2 < Lmax2 + 1; L2 ++) { - for (int N2 = 0; N2 < orb.Phi[T2].getNchi(L2); N2++) + for (int N2 = 0; N2 < ORB.Phi[T2].getNchi(L2); N2++) { // get the second index. const int Opair = this->OV_Opair(Tpair,L1,L2,N1,N2); @@ -576,8 +582,8 @@ void ORB_table_phi::init_Table( case 1: { this->cal_ST_Phi12_R(1,L, - orb.Phi[T1].PhiLN(L1,N1), - orb.Phi[T2].PhiLN(L2,N2), + ORB.Phi[T1].PhiLN(L1,N1), + ORB.Phi[T2].PhiLN(L2,N2), rmesh, Table_SR[0][Tpair][Opair][L], Table_SR[1][Tpair][Opair][L]); @@ -587,8 +593,8 @@ void ORB_table_phi::init_Table( { this->cal_ST_Phi12_R(2,L, - orb.Phi[T1].PhiLN(L1,N1), - orb.Phi[T2].PhiLN(L2,N2), + ORB.Phi[T1].PhiLN(L1,N1), + ORB.Phi[T2].PhiLN(L2,N2), rmesh, Table_TR[0][Tpair][Opair][L], Table_TR[1][Tpair][Opair][L]); @@ -597,15 +603,15 @@ void ORB_table_phi::init_Table( case 3: { this->cal_ST_Phi12_R(1,L, - orb.Phi[T1].PhiLN(L1,N1), - orb.Phi[T2].PhiLN(L2,N2), + ORB.Phi[T1].PhiLN(L1,N1), + ORB.Phi[T2].PhiLN(L2,N2), rmesh, Table_SR[0][Tpair][Opair][L], Table_SR[1][Tpair][Opair][L]); this->cal_ST_Phi12_R(2,L, - orb.Phi[T1].PhiLN(L1,N1), - orb.Phi[T2].PhiLN(L2,N2), + ORB.Phi[T1].PhiLN(L1,N1), + ORB.Phi[T2].PhiLN(L2,N2), rmesh, Table_TR[0][Tpair][Opair][L], Table_TR[1][Tpair][Opair][L]); @@ -641,11 +647,11 @@ void ORB_table_phi::init_Table( } -void ORB_table_phi::Destroy_Table(LCAO_Orbitals &orb) +void ORB_table_phi::Destroy_Table(void) { if(!destroy_sr && !destroy_tr) return; - const int ntype = orb.get_ntype(); + const int ntype = ORB.get_ntype(); int dim1 = 0; for (int ir = 0; ir < 2; ir++) { @@ -655,10 +661,10 @@ void ORB_table_phi::Destroy_Table(LCAO_Orbitals &orb) // means that T2 >= T1 for (int T2 = T1; T2 < ntype; T2++) { - const int Lmax1 = orb.Phi[T1].getLmax(); - const int Lmax2 = orb.Phi[T2].getLmax(); + const int Lmax1 = ORB.Phi[T1].getLmax(); + const int Lmax2 = ORB.Phi[T2].getLmax(); const int lmax_now = std::max(Lmax1, Lmax2); - const int pairs = orb.Phi[T1].getTotal_nchi() * orb.Phi[T2].getTotal_nchi(); + const int pairs = ORB.Phi[T1].getTotal_nchi() * ORB.Phi[T2].getTotal_nchi(); for (int dim2 = 0; dim2 < pairs; dim2++) { @@ -690,7 +696,7 @@ void ORB_table_phi::Destroy_Table(LCAO_Orbitals &orb) -void ORB_table_phi::init_OV_Tpair(LCAO_Orbitals &orb) +void ORB_table_phi::init_OV_Tpair(void) { TITLE("ORB_table_phi","init_OV_Tpair"); assert(ntype>0); @@ -714,7 +720,7 @@ void ORB_table_phi::init_OV_Tpair(LCAO_Orbitals &orb) ++index; // (2) pairs about lmax - this->OV_L2plus1(T1,T2) = max(orb.Phi[T1].getLmax(), orb.Phi[T2].getLmax() )*2+1; + this->OV_L2plus1(T1,T2) = max(ORB.Phi[T1].getLmax(), ORB.Phi[T2].getLmax() )*2+1; this->OV_L2plus1(T2,T1) = this->OV_L2plus1(T1,T2); } } @@ -723,10 +729,10 @@ void ORB_table_phi::init_OV_Tpair(LCAO_Orbitals &orb) -void ORB_table_phi::init_OV_Opair(LCAO_Orbitals &orb) +void ORB_table_phi::init_OV_Opair(void) { - const int lmax = orb.get_lmax(); - const int nchimax = orb.get_nchimax(); + const int lmax = ORB.get_lmax(); + const int nchimax = ORB.get_nchimax(); assert(lmax+1 > 0); assert(nchimax > 0); assert(OV_nTpairs > 0); @@ -741,32 +747,27 @@ void ORB_table_phi::init_OV_Opair(LCAO_Orbitals &orb) { const int dim1 = this->OV_Tpair(T1,T2); int index=0; - for(int L1=0; L1OV_Opair(dim1, L1, L2, N1, N2) = index; ++index; - }// N2 - }// L2 - }// N1 - }// L1 - }// T2 - }// T1 + } + } + } + } + } + } return; } // Peize Lin update 2016-01-26 -void ORB_table_phi::init_Lmax ( - const int orb_num, - const int mode, - int &Lmax_used, - int &Lmax, - const int &Lmax_exx) const +void ORB_table_phi::init_Lmax (const int orb_num, const int mode, int &Lmax_used, int &Lmax) const { auto cal_Lmax_Phi = [](int &Lmax) { @@ -804,7 +805,7 @@ void ORB_table_phi::init_Lmax ( Lmax_used = 2*Lmax + 1; break; case 2: // used in or - Lmax = max(Lmax, Lmax_exx); + Lmax = max(Lmax, Exx_Abfs::Lmax); Lmax_used = 2*Lmax + 1; break; case 3: // used in berryphase by jingan @@ -823,8 +824,8 @@ void ORB_table_phi::init_Lmax ( case 1: // used in or cal_Lmax_Phi(Lmax); Lmax_used = 2*Lmax + 1; - Lmax = max(Lmax, Lmax_exx); - Lmax_used += Lmax_exx; + Lmax = max(Lmax, Exx_Abfs::Lmax); + Lmax_used += Exx_Abfs::Lmax; break; default: throw invalid_argument("ORB_table_phi::init_Lmax orb_num=3, mode error"); @@ -852,16 +853,11 @@ void ORB_table_phi::init_Lmax ( } // Peize Lin update 2016-01-26 -void ORB_table_phi::init_Table_Spherical_Bessel ( - const int orb_num, - const int mode, - int &Lmax_used, - int &Lmax, - const int &Lmax_exx) +void ORB_table_phi::init_Table_Spherical_Bessel (const int orb_num, const int mode, int &Lmax_used, int &Lmax) { TITLE("ORB_table_phi", "init_Table_Spherical_Bessel"); - this->init_Lmax (orb_num,mode,Lmax_used,Lmax,Lmax_exx); // Peize Lin add 2016-01-26 + this->init_Lmax (orb_num,mode,Lmax_used,Lmax); // Peize Lin add 2016-01-26 for( auto & sb : Sph_Bessel_Recursive_Pool::D2::sb_pool ) { diff --git a/ABACUS.develop/source/src_lcao/ORB_table_phi.h b/ABACUS.develop/source/src_lcao/ORB_table_phi.h index 413189f843..416a51075a 100644 --- a/ABACUS.develop/source/src_lcao/ORB_table_phi.h +++ b/ABACUS.develop/source/src_lcao/ORB_table_phi.h @@ -1,9 +1,12 @@ #ifndef ORB_TABLE_PHI_H #define ORB_TABLE_PHI_H -#include "ORB_read.h" +#include "src_pw/tools.h" +#include "ORB_atomic.h" #include "ORB_atomic_lm.h" -#include "../src_global/sph_bessel_recursive.h" +#include "ORB_gaunt_table.h" +#include "center2_orb.h" +#include "src_global/sph_bessel_recursive.h" #include class ORB_table_phi @@ -21,11 +24,8 @@ class ORB_table_phi const double &dR_in, const double &dk_in); - void init_Table( - const int &job, - LCAO_Orbitals &orb); - - void Destroy_Table(LCAO_Orbitals &orb); + void init_Table(const int &job); + void Destroy_Table(void); // Five dimension: // (1) 0: normal (S(R)) ; 1: derivative( dS/dR ) @@ -40,24 +40,13 @@ class ORB_table_phi bool destroy_tr; //================================================= - // make table of Spherical bessel - // Sph_Bes : jlx[kmesh][Rmesh][L] - // L should be 2*Lmax, which is max L of all type + //make table of Spherical bessel + //Sph_Bes : jlx[kmesh][Rmesh][L] + //L should be 2*Lmax, which is max L of all type //================================================= // Peize Lin update 2016-01-26 - void init_Lmax( - const int orb_num, - const int mode, - int &Lmax_used, - int &Lmax, - const int &Lmax_exx) const; - - void init_Table_Spherical_Bessel( - const int orb_num, - const int mode, - int &Lmax_used, - int &Lmax, - const int &Lmax_exx); + void init_Lmax (const int orb_num, const int mode, int &Lmax_used, int &Lmax) const; + void init_Table_Spherical_Bessel (const int orb_num, const int mode, int &Lmax_used, int &Lmax); // Peize Lin add 2017-04-24, and change all jlx in this class Sph_Bessel_Recursive::D2* pSB = nullptr; @@ -72,10 +61,8 @@ class ORB_table_phi // T stands for atom type. // O stands for orbitals. //------------------------- - - void init_OV_Tpair(LCAO_Orbitals &orb); - void init_OV_Opair(LCAO_Orbitals &orb); - + void init_OV_Tpair(void); + void init_OV_Opair(void); int OV_nTpairs; IntArray OV_Tpair; IntArray OV_Opair; @@ -89,6 +76,7 @@ class ORB_table_phi static double dr; int Rmesh; + private: void cal_ST_Phi12_R( const int &job, @@ -109,27 +97,18 @@ class ORB_table_phi double *rs, double *drs) const; - private: - // variables int ntype; - int lmax; - double Rmax; - double dk; - int nlm; - int kmesh; - double *kpoint; - double *r; - double *rab; - double *kab; + + friend class Center2_Orb::Orb11; // Peize Lin add 2016-01-24 }; #endif diff --git a/ABACUS.develop/source/src_lcao/dftu_relax.cpp b/ABACUS.develop/source/src_lcao/dftu_relax.cpp index 31424f7d6d..9051fd32a1 100644 --- a/ABACUS.develop/source/src_lcao/dftu_relax.cpp +++ b/ABACUS.develop/source/src_lcao/dftu_relax.cpp @@ -16,7 +16,7 @@ #include "../src_pw/global.h" #include "global_fp.h" #include "../src_global/global_function.h" -//#include "../src_global/scalapack_connector.h" +#include "../src_global/scalapack_connector.h" #include "../src_global/lapack_connector.h" #include "../src_global/inverse_matrix.h" #include "LOOP_ions.h" @@ -25,26 +25,6 @@ #include "ORB_gen_tables.h" #include "../src_pw/charge.h" -extern "C" -{ - void pzgemm_( - const char *transa, const char *transb, - const int *M, const int *N, const int *K, - const std::complex *alpha, - const std::complex *A, const int *IA, const int *JA, const int *DESCA, - const std::complex *B, const int *IB, const int *JB, const int *DESCB, - const std::complex *beta, - std::complex *C, const int *IC, const int *JC, const int *DESCC); - - void pdgemm_( - const char *transa, const char *transb, - const int *M, const int *N, const int *K, - const double *alpha, - const double *A, const int *IA, const int *JA, const int *DESCA, - const double *B, const int *IB, const int *JB, const int *DESCB, - const double *beta, - double *C, const int *IC, const int *JC, const int *DESCC); -} DFTU_RELAX::DFTU_RELAX(){} @@ -164,7 +144,7 @@ void DFTU_RELAX::force_stress() } else { - if(NSPIN==1) + if(NSPIN==1 || NSPIN==4) { double val = get_onebody_eff_pot(T1, iat1, L1, n1, 0, m1, m2, cal_type, false); VU_k.at(0).at(irc) = complex(val, 0.0); @@ -211,15 +191,13 @@ void DFTU_RELAX::force_stress() } -void DFTU_RELAX::cal_force_k(const vector>>& VU) +void DFTU_RELAX::cal_force_k(vector>> &VU) { TITLE("DFTU_RELAX", "cal_force_k"); - const char transN = 'N', transT = 'T', transC='C'; + const char transN = 'N', transT = 'T'; const int one_int = 1; - // const double alpha = 1.0, beta = 0.0; - const complex alpha(1.0,0.0), beta(0.0,0.0); - const complex zero(0.0,0.0); + const double alpha = 1.0, beta = 0.0; vector>> ftmp(ucell.nat); for(int ia=0; ia>>& VU) vector>> dm_VU_dSm(3); for(int dim=0; dim<3; dim++) { - dm_VU_dSm.at(dim).resize(ParaO.nloc, zero); + dm_VU_dSm.at(dim).resize(ParaO.nloc, complex(0.0, 0.0)); } for(int ik=0; ik>>& VU) for(int dim=0; dim<3; dim++) { - vector> mat_tmp(ParaO.nloc); - vector> force_tmp(ParaO.nloc); + vector> mat_tmp(ParaO.nloc, complex(0.0, 0.0)); + vector> force_tmp(ParaO.nloc, complex(0.0, 0.0)); if(dim==0) //dim=1,2 are same as dim=0 { @@ -273,7 +251,7 @@ void DFTU_RELAX::cal_force_k(const vector>>& VU) //========================================= ZEROS(VECTOR_TO_PTR(force_tmp), ParaO.nloc); - pzgemm_(&transN, &transC, + pzgemm_(&transN, &transT, &NLOCAL, &NLOCAL, &NLOCAL, &alpha, this->dSm_k[ik][dim], &one_int, &one_int, ParaO.desc, @@ -285,7 +263,7 @@ void DFTU_RELAX::cal_force_k(const vector>>& VU) { dm_VU_dSm.at(dim).at(irc) -= force_tmp.at(irc); } - }//end dim + }//end dim }//end ik for(int dim=0; dim<3; dim++) @@ -318,36 +296,35 @@ void DFTU_RELAX::cal_force_k(const vector>>& VU) } } + return; } -void DFTU_RELAX::cal_stress_k(const vector>>& VU) +void DFTU_RELAX::cal_stress_k(vector>> &VU) { TITLE("DFTU_RELAX", "cal_stress_k"); - const char transN = 'N', transT = 'T', transC='C'; + const char transN = 'N', transT = 'T'; const int one_int = 1; - //const double alpha = 1.0, beta = 0.0; - const complex alpha(1.0,0.0), beta(0.0,0.0); - const complex zero(0.0,0.0); - + const double alpha = 1.0, beta = 0.0; + int count = 0; for(int dim1=0; dim1<3; dim1++) { for(int dim2=dim1; dim2<3; dim2++) { - vector> dm_VU_sover(ParaO.nloc, zero); + vector> dm_VU_sover(ParaO.nloc, complex(0.0, 0.0)); for(int ik=0; ik> stress_tmp(ParaO.nloc); + vector> stress_tmp(ParaO.nloc, complex(0.0, 0.0)); //Calculate mat_tmp=dm*VU - vector> mat_tmp(ParaO.nloc); + vector> mat_tmp(ParaO.nloc, complex(0.0, 0.0)); pzgemm_(&transT, &transN, &NLOCAL, &NLOCAL, &NLOCAL, @@ -367,14 +344,13 @@ void DFTU_RELAX::cal_stress_k(const vector>>& VU) for(int irc=0; ircsoverlap_k[ik][count], &one_int, &one_int, ParaO.desc, @@ -384,8 +360,7 @@ void DFTU_RELAX::cal_stress_k(const vector>>& VU) for(int irc=0; irc>>& VU) double val = stmp.real(); MPI_Allreduce(&val, &stress_dftu.at(dim1).at(dim2), 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); - // complex tmp; - // MPI_Allreduce(&stmp, &tmp, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + complex tmp; + MPI_Allreduce(&stmp, &tmp, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); count++; }//end dim2 @@ -438,7 +413,7 @@ void DFTU_RELAX::cal_stress_k(const vector>>& VU) } -void DFTU_RELAX::cal_force_gamma(const vector> &VU) +void DFTU_RELAX::cal_force_gamma(vector> &VU) { TITLE("DFTU_RELAX", "cal_force_gamma"); @@ -603,7 +578,7 @@ void DFTU_RELAX::cal_force_gamma(const vector> &VU) } -void DFTU_RELAX::cal_stress_gamma(const vector> &VU) +void DFTU_RELAX::cal_stress_gamma(vector> &VU) { TITLE("DFTU_RELAX", "cal_stress_gamma"); @@ -662,7 +637,7 @@ void DFTU_RELAX::cal_stress_gamma(const vector> &VU) for(int irc=0; irc tau1, tau2, dtau; - Vector3 dtau1, dtau2, tau0; + Vector3 tau1, tau2, dtau; + Vector3 dtau1, dtau2, tau0; for(int T1=0; T1na; ++I1) - { - tau1 = atom1->tau[I1]; - const int start1 = ucell.itiaiw2iwt(T1,I1,0); - - GridD.Find_atom(tau1, T1, I1); - for(int ad=0; adna; ++I1) { - const int T2 = GridD.getType(ad); - const int I2 = GridD.getNatom(ad); - const int start2 = ucell.itiaiw2iwt(T2, I2, 0); - - Atom* atom2 = &ucell.atoms[T2]; - - tau2 = GridD.getAdjacentTau(ad); - dtau = tau2 - tau1; - - double distance = dtau.norm() * ucell.lat0; - double rcut = ORB.Phi[T1].getRcut() + ORB.Phi[T2].getRcut(); - - bool adj = false; - if(distance < rcut) adj = true; - else if(distance >= rcut) - { - for (int ad0 = 0; ad0 < GridD.getAdjacentNum()+1; ++ad0) - { - const int T0 = GridD.getType(ad0); - const int I0 = GridD.getNatom(ad0); - const int iat0 = ucell.itia2iat(T0, I0); - const int start0 = ucell.itiaiw2iwt(T0, I0, 0); - - tau0 = GridD.getAdjacentTau(ad0); - dtau1 = tau0 - tau1; - dtau2 = tau0 - tau2; - - double distance1 = dtau1.norm() * ucell.lat0; - double distance2 = dtau2.norm() * ucell.lat0; - - double rcut1 = ORB.Phi[T1].getRcut() + ORB.Beta[T0].get_rcut_max(); - double rcut2 = ORB.Phi[T2].getRcut() + ORB.Beta[T0].get_rcut_max(); - - if( distance1 < rcut1 && distance2 < rcut2 ) - { - adj = true; - break; - } - } - } - - if(adj) - { - for(int jj=0; jjnw*NPOL; ++jj) - { - const int jj0 = jj/NPOL; - - const int iw1_all = start1 + jj0; - const int mu = ParaO.trace_loc_row[iw1_all]; - if(mu<0)continue; - - const int L1 = atom1->iw2l[jj0]; - const int N1 = atom1->iw2n[jj0]; - const int m1 = atom1->iw2m[jj0]; - - - for(int kk=0; kknw*NPOL; ++kk) - { - const int kk0 = kk/NPOL; - - const int iw2_all = start2 + kk0; - const int nu = ParaO.trace_loc_col[iw2_all]; - if(nu<0)continue; - - const int L2 = atom2->iw2l[kk0]; - const int N2 = atom2->iw2n[kk0]; - const int m2 = atom2->iw2m[kk0]; - - // if ( !ParaO.in_this_processor(iw1_all,iw2_all) ) - // { - // ++iw2_all; - // continue; - // } - - // int mu = ParaO.trace_loc_row[iw1_all]; - // int nu = ParaO.trace_loc_col[iw2_all]; - int irc = nu*ParaO.nrow + mu; - - if(GAMMA_ONLY_LOCAL) - { - if(STRESS) - { - this->soverlap_gamma[0][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+0]; - this->soverlap_gamma[1][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+1]; - this->soverlap_gamma[2][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+2]; - this->soverlap_gamma[3][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+1]; - this->soverlap_gamma[4][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+2]; - this->soverlap_gamma[5][irc] += LM.DSloc_Rz[nnr]*LM.DH_r[nnr*3+2]; - } - } - else - { - Vector3 dR(GridD.getBox(ad).x, GridD.getBox(ad).y, GridD.getBox(ad).z); - - for(int ik=0; ik kphase( cos(arg), sin(arg) ); - - this->dSm_k[ik][0][irc] += LM.DSloc_Rx[nnr]*kphase; - this->dSm_k[ik][1][irc] += LM.DSloc_Ry[nnr]*kphase; - this->dSm_k[ik][2][irc] += LM.DSloc_Rz[nnr]*kphase; - - if(STRESS) - { - this->soverlap_k[ik][0][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+0]*kphase; - this->soverlap_k[ik][1][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+1]*kphase; - this->soverlap_k[ik][2][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+2]*kphase; - this->soverlap_k[ik][3][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+1]*kphase; - this->soverlap_k[ik][4][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+2]*kphase; - this->soverlap_k[ik][5][irc] += LM.DSloc_Rz[nnr]*LM.DH_r[nnr*3+2]*kphase; - } - } - } - ++nnr; - }// kk - }// jj - }// adj - // else if(distance>=rcut) - // { - // int start1 = ucell.itiaiw2iwt( T1, I1, 0); - // int start2 = ucell.itiaiw2iwt( T2, I2, 0); - // bool is_adj = false; - // for (int ad0=0; ad0nw * NPOL; ++jj) - // { - // const int mu = ParaO.trace_loc_row[start1+jj]; - // if(mu<0) continue; - - // for(int kk=0; kknw * NPOL; ++kk) - // { - // const int nu = ParaO.trace_loc_col[start2+kk]; - // if(nu<0) continue; - - // ++nnr; - // }//kk - // }//jj - // // } - // }//distance - }// ad - }// I1 - }// T1 + tau1 = atom1->tau[I1]; + + GridD.Find_atom(tau1, T1, I1); + for(int ad=0; adnw*NPOL; ++jj) + { + const int jj0 = jj/NPOL; + const int L1 = atom1->iw2l[jj0]; + const int N1 = atom1->iw2n[jj0]; + const int m1 = atom1->iw2m[jj0]; + int iw2_all = ucell.itiaiw2iwt( T2, I2, 0); + + for(int kk=0; kknw*NPOL; ++kk) + { + const int kk0 = kk/NPOL; + const int L2 = atom2->iw2l[kk0]; + const int N2 = atom2->iw2n[kk0]; + const int m2 = atom2->iw2m[kk0]; + + if ( !ParaO.in_this_processor(iw1_all,iw2_all) ) + { + ++iw2_all; + continue; + } + + int mu = ParaO.trace_loc_row[iw1_all]; + int nu = ParaO.trace_loc_col[iw2_all]; + int irc = nu*ParaO.nrow + mu; + + if(GAMMA_ONLY_LOCAL) + { + if(STRESS) + { + this->soverlap_gamma[0][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+0]; + this->soverlap_gamma[1][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+1]; + this->soverlap_gamma[2][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+2]; + this->soverlap_gamma[3][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+1]; + this->soverlap_gamma[4][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+2]; + this->soverlap_gamma[5][irc] += LM.DSloc_Rz[nnr]*LM.DH_r[nnr*3+2]; + } + } + else + { + Vector3 dR(GridD.getBox(ad).x, GridD.getBox(ad).y, GridD.getBox(ad).z); + + for(int ik=0; ik kphase = complex ( cos(arg), sin(arg) ); + + this->dSm_k[ik][0][irc] += LM.DSloc_Rx[nnr]*kphase; + this->dSm_k[ik][1][irc] += LM.DSloc_Ry[nnr]*kphase; + this->dSm_k[ik][2][irc] += LM.DSloc_Rz[nnr]*kphase; + + if(STRESS) + { + this->soverlap_k[ik][0][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+0]*kphase; + this->soverlap_k[ik][1][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+1]*kphase; + this->soverlap_k[ik][2][irc] += LM.DSloc_Rx[nnr]*LM.DH_r[nnr*3+2]*kphase; + this->soverlap_k[ik][3][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+1]*kphase; + this->soverlap_k[ik][4][irc] += LM.DSloc_Ry[nnr]*LM.DH_r[nnr*3+2]*kphase; + this->soverlap_k[ik][5][irc] += LM.DSloc_Rz[nnr]*LM.DH_r[nnr*3+2]*kphase; + } + } + } + + ++nnr; + ++iw2_all; + }// nw2 + + ++iw1_all; + + }// nw1 + }// distance + else if(distance>=rcut) + { + int start1 = ucell.itiaiw2iwt( T1, I1, 0); + int start2 = ucell.itiaiw2iwt( T2, I2, 0); + bool is_adj = false; + for (int ad0=0; ad0nw * NPOL; ++jj) + { + const int mu = ParaO.trace_loc_row[start1+jj]; + if(mu<0)continue; + + for(int kk=0; kknw * NPOL; ++kk) + { + const int nu = ParaO.trace_loc_col[start2+kk]; + if(nu<0)continue; + + ++nnr; + }//kk + }//jj + } + }//distance + }// ad + }// I1 + }// T1 return; } @@ -1003,7 +944,7 @@ void DFTU_RELAX::erase_force_stress() delete [] soverlap_gamma[i]; } delete [] soverlap_gamma; - soverlap_gamma=nullptr; + } } else @@ -1021,7 +962,6 @@ void DFTU_RELAX::erase_force_stress() delete [] dSm_k[ik]; } delete [] dSm_k; - dSm_k = nullptr; if(STRESS) { @@ -1038,7 +978,6 @@ void DFTU_RELAX::erase_force_stress() delete [] soverlap_k[ik]; } delete [] soverlap_k; - soverlap_k = nullptr; } } diff --git a/ABACUS.develop/source/src_lcao/dftu_relax.h b/ABACUS.develop/source/src_lcao/dftu_relax.h index 9550359ac9..9908c7478d 100644 --- a/ABACUS.develop/source/src_lcao/dftu_relax.h +++ b/ABACUS.develop/source/src_lcao/dftu_relax.h @@ -27,10 +27,10 @@ class DFTU_RELAX : public DFTU_Yukawa void folding_dSm_soverlap(); void allocate_force_stress(); void erase_force_stress(); - void cal_force_k(const vector>> &VU); - void cal_force_gamma(const vector> &VU); - void cal_stress_k(const vector>> &VU); - void cal_stress_gamma(const vector> &VU); + void cal_force_k(vector>> &VU); + void cal_force_gamma(vector> &VU); + void cal_stress_k(vector>> &VU); + void cal_stress_gamma(vector> &VU); double get_onebody_eff_pot ( diff --git a/ABACUS.develop/source/src_lcao/dftu_yukawa.cpp b/ABACUS.develop/source/src_lcao/dftu_yukawa.cpp index 9a502bc730..f789958888 100644 --- a/ABACUS.develop/source/src_lcao/dftu_yukawa.cpp +++ b/ABACUS.develop/source/src_lcao/dftu_yukawa.cpp @@ -20,6 +20,13 @@ #include "LOOP_ions.h" #include "LCAO_matrix.h" + +extern "C" +{ + void sphbsl_(int *n, double *r, double *A, double *val); + void sphhnk_(int *n, double *r, double *A, double *val); +} + DFTU_Yukawa::DFTU_Yukawa(){} DFTU_Yukawa::~DFTU_Yukawa(){} @@ -88,14 +95,14 @@ void DFTU_Yukawa::cal_slater_Fk(const int L, const int T) int l = 2*k; if(ir0spherical_Bessel(l, r0, lambda); - hnkval=this->spherical_Hankel(l, r1, lambda); + sphbsl_(&l, &r0, &lambda, &bslval); + sphhnk_(&l, &r1, &lambda, &hnkval); } else //greater than { - bslval=this->spherical_Bessel(l, r1, lambda); - hnkval=this->spherical_Hankel(l, r0, lambda); - } + sphbsl_(&l, &r1, &lambda, &bslval); + sphhnk_(&l, &r0, &lambda, &hnkval); + } this->Fk.at(T).at(L).at(chi).at(k) -= (4*k+1)*lambda*pow(R_L0,2)*bslval*hnkval*pow(R_L1,2)*pow(r0,2)*pow(r1,2)*rab0*rab1; } } @@ -212,69 +219,6 @@ void DFTU_Yukawa::cal_slater_UJ(const int istep, const int iter) return; } - -double DFTU_Yukawa::spherical_Bessel(const int k, const double r, const double lambda) -{ - TITLE("DFTU_Yukawa", "spherical_Bessel"); - - double val; - double x=r*lambda; - if(k==0) - { - if(x < 1.0e-3) val=1+pow(x,2)/6.0; - else val = sinh(x)/x; - } - else if(k==2) - { - if(x < 1.0e-2) val=-pow(x,2)/15.0 -pow(x,4)/210.0 - pow(x,6)/7560.0; - else val = 3*cosh(x)/pow(x,2) + (-3-pow(x,2))*sinh(x)/pow(x,3); - } - else if(k==4) - { - if(x < 5.0e-1) val=pow(x,4)/945.0 + pow(x,6)/20790.0 + pow(x,8)/1081080.0 + pow(x,10)/97297200.0; - else val = -5*(21+2*pow(x,2))*cosh(x)/pow(x,4)+(105+45*pow(x,2)+pow(x,4))*sinh(x)/pow(x,5); - } - else if(k==6) - { - if(x < 9.0e-1) val=-pow(x,6)/135135.0-pow(x,8)/4054050.0-pow(x,10)/275675400.0; - else val = 21*(495+60*pow(x,2)+pow(x,4))*cosh(x)/pow(x,6) + - (-10395-4725*pow(x,2)-210*pow(x,4)-pow(x,6))*sinh(x)/pow(x,7); - } - return val; -} - - -double DFTU_Yukawa::spherical_Hankel(const int k, const double r, const double lambda) -{ - TITLE("DFTU_Yukawa", "spherical_Bessel"); - - double val; - double x=r*lambda; - if(k==0) - { - if(x < 1.0e-3) val=-1/x + 1 -x/2.0 + pow(x,2)/6.0; - else val = -exp(-x)/x; - } - else if(k==2) - { - if(x < 1.0e-2) val=3/pow(x,3)-1/(2*x)+x/8-pow(x,2)/15.0+pow(x,3)/48.0; - else val = exp(-x)*(3+3*x+pow(x,2))/pow(x,3); - } - else if(k==4) - { - if(x < 5.0e-1) val=-105/pow(x,5) + 15/(2*pow(x,3)) - 3/(8*x) + x/48 - pow(x,3)/384.0+pow(x,4)/945.0; - else val = -exp(-x)*(105+105*x+45*pow(x,2)+10*pow(x,3)+pow(x,4))/pow(x,5); - } - else if(k==6) - { - if(x < 9.0e-1) val=10395/pow(x,7) - 945/(2*pow(x,5)) + 105/(8*pow(x,3)) -5/(16*x) - +x/128.0-pow(x,3)/3840.0 + pow(x,5)/46080.0 - pow(x,6)/135135.0; - else val = exp(-x)*(10395+10395*x+4725*pow(x,2)+1260*pow(x,3)+210*pow(x,4) + - 21*pow(x,5)+pow(x,6))/pow(x,7); - } - return val; -} - /* void DFTU::cal_unscreened_slater_Fk(const int L, const int T) { diff --git a/ABACUS.develop/source/src_lcao/dftu_yukawa.h b/ABACUS.develop/source/src_lcao/dftu_yukawa.h index 49c7813a1f..8ed5791cd2 100644 --- a/ABACUS.develop/source/src_lcao/dftu_yukawa.h +++ b/ABACUS.develop/source/src_lcao/dftu_yukawa.h @@ -23,9 +23,6 @@ class DFTU_Yukawa void cal_yukawa_lambda(); void cal_slater_UJ(const int istep, const int iter); - double spherical_Bessel(const int k, const double r, const double lambda); - double spherical_Hankel(const int k, const double r, const double lambda); - //void cal_unscreened_slater_Fk(const int L, const int T); //L:angular momnet, T:atom type //void cal_slater_Vsc(const int T, const int L); diff --git a/ABACUS.develop/source/src_lcao/gint_gamma_env.cpp b/ABACUS.develop/source/src_lcao/gint_gamma_env.cpp index b9e14831f1..b0b883d2c5 100644 --- a/ABACUS.develop/source/src_lcao/gint_gamma_env.cpp +++ b/ABACUS.develop/source/src_lcao/gint_gamma_env.cpp @@ -2,7 +2,6 @@ #include "grid_technique.h" #include "ORB_read.h" #include "../src_pw/global.h" -#include "../src_global/ylm.h" void Gint_Gamma::cal_env(const double* wfc, double* rho) { diff --git a/ABACUS.develop/source/src_lcao/gint_gamma_fvl.cpp b/ABACUS.develop/source/src_lcao/gint_gamma_fvl.cpp index 21cc803710..782830c817 100644 --- a/ABACUS.develop/source/src_lcao/gint_gamma_fvl.cpp +++ b/ABACUS.develop/source/src_lcao/gint_gamma_fvl.cpp @@ -5,7 +5,6 @@ #include "src_global/blas_connector.h" #include "global_fp.h" // mohan add 2021-01-30 -#include "../src_global/ylm.h" void Gint_Gamma::cal_force(const double* vlocal_in) { diff --git a/ABACUS.develop/source/src_lcao/gint_gamma_mull.cpp b/ABACUS.develop/source/src_lcao/gint_gamma_mull.cpp index e7b094ed80..3f88752f27 100644 --- a/ABACUS.develop/source/src_lcao/gint_gamma_mull.cpp +++ b/ABACUS.develop/source/src_lcao/gint_gamma_mull.cpp @@ -4,7 +4,6 @@ #include "../src_pw/global.h" #include "global_fp.h" // mohan add 2021-01-30 -#include "../src_global/ylm.h" void Gint_Gamma::cal_mulliken(double** mulliken) { diff --git a/ABACUS.develop/source/src_lcao/gint_gamma_rho.cpp b/ABACUS.develop/source/src_lcao/gint_gamma_rho.cpp index 2b373b4bd4..e594d00c35 100644 --- a/ABACUS.develop/source/src_lcao/gint_gamma_rho.cpp +++ b/ABACUS.develop/source/src_lcao/gint_gamma_rho.cpp @@ -6,7 +6,6 @@ #include #include "global_fp.h" // mohan add 2021-01-30 -#include "../src_global/ylm.h" void Gint_Gamma::setVindex(const int ncyz, const int ibx, const int jby, const int kbz, int* vindex) const { @@ -306,9 +305,7 @@ double Gint_Gamma::gamma_charge(void) // Peize Lin update OpenMP 2020.09.28 const int mkl_threads = mkl_get_max_threads(); mkl_set_num_threads(std::max(1,mkl_threads/GridT.nbx)); // Peize Lin update 2021.01.20 -#ifdef __OPENMP #pragma omp parallel -#endif { // it's a uniform grid to save orbital values, so the delta_r is a constant. const double delta_r = ORB.dr_uniform; @@ -378,9 +375,7 @@ double Gint_Gamma::gamma_charge(void) // Peize Lin update OpenMP 2020.09.28 const int ncyz = pw.ncy*pw.nczp; // mohan add 2012-03-25 -#ifdef __OPENMP #pragma omp for -#endif for (int i=0; i #include "global_fp.h" // mohan add 2021-01-30 -#include "../src_global/ylm.h" //#include extern "C" @@ -462,9 +461,7 @@ void Gint_Gamma::gamma_vlocal(void) // Peize Lin update OpenMP 2020.09.27 mkl_set_num_threads(std::max(1,mkl_threads/GridT.nbx)); // Peize Lin update 2021.01.20 -#ifdef __OPENMP #pragma omp parallel -#endif { //OUT(ofs_running, "start calculate gamma_vlocal"); @@ -586,9 +583,7 @@ void Gint_Gamma::gamma_vlocal(void) // Peize Lin update OpenMP 2020.09.27 //------------------------------------------------------ int *block_iw = new int[max_size]; -#ifdef __OPENMP #pragma omp for -#endif for (int i=0; i< nbx; i++) { const int ibx=i*pw.bx; @@ -639,9 +634,7 @@ void Gint_Gamma::gamma_vlocal(void) // Peize Lin update OpenMP 2020.09.27 }// j }// i -#ifdef __OPENMP #pragma omp critical(cal_vl) -#endif { for (int i=0; i 0 ); @@ -201,9 +200,7 @@ void Grid_Base::get_small_box( tau_dir.x, tau_dir.y, tau_dir.z ); - if (tau_dir.x < 0.0 || tau_dir.x > 1.0 - || tau_dir.y < 0.0 || tau_dir.y > 1.0 - || tau_dir.z < 0.0 || tau_dir.z > 1.0) + if (tau_dir.x < 0.0 || tau_dir.x > 1.0 || tau_dir.y < 0.0 || tau_dir.y > 1.0 || tau_dir.z < 0.0 || tau_dir.z > 1.0) { cout << "\n tau.x = " << tau.x; cout << "\n tau.y = " << tau.y; @@ -212,8 +209,7 @@ void Grid_Base::get_small_box( cout << "\n tau_dir.x = " << tau_dir.x; cout << "\n tau_dir.y = " << tau_dir.y; cout << "\n tau_dir.z = " << tau_dir.z; - WARNING_QUIT("Grid_Base::get_small_box", - "Positions(x,y,z) Of tau and R2 in Direct Coordinates should be between 0 and 1!"); + WARNING_QUIT("Grid_Base::get_small_box","Positions(x,y,z) Of tau and R2 in Direct Coordinates should be between 0 and 1!"); } tau_max_direct = tau_dir + this->Rcut_max_direct[T]; diff --git a/ABACUS.develop/source/src_lcao/grid_base.h b/ABACUS.develop/source/src_lcao/grid_base.h index 2514a1597a..dd81eb1266 100644 --- a/ABACUS.develop/source/src_lcao/grid_base.h +++ b/ABACUS.develop/source/src_lcao/grid_base.h @@ -46,72 +46,40 @@ class Grid_Base int* ijk_index; - Matrix3 latvec; - Matrix3 latvec0; - - Vector3 a1; - Vector3 a2; - Vector3 a3; - - double a1_len; - double a2_len; - double a3_len; - + Matrix3 latvec,latvec0; + Vector3 a1, a2, a3; + double a1_len, a2_len, a3_len; Vector3 da_d; - - double da1; - double da2; - double da3; - - int nx; - int ny; - int nz; - int nxyz; - + double da1, da2, da3; + int nx, ny, nz, nxyz; Vector3 *cartesian; - double lat0; int test; - double *Rcut_max; - Vector3 *Rcut_max_direct; - - int grid_number; - int grid_number_last; + int grid_number, grid_number_last; - double *norm1; - double *norm2; + double *norm1, *norm2; - double Rcut1; - double Rcut2; + double Rcut1, Rcut2; - Vector3 *dR1; - Vector3 *dR2; + Vector3 *dR1, *dR2; const Numerical_Orbital_Lm* pointer1; const Numerical_Orbital_Lm* pointer2; - int iw1_all; - int iw2_all; - int index1; - int index2; - - Vector3 edge_min; - Vector3 edge_max; + int iw1_all,iw2_all; + int index1, index2; + Vector3 edge_min, edge_max; enum cal_type{ cal_charge, cal_local } job; double** yy1; double** yy2; - - int n1; // (lmax+1)^2 - int n2; - int n1_last; - int n2_last; - int lmax1; - int lmax2; + int n1,n2; // (lmax+1)^2 + int n1_last, n2_last; + int lmax1, lmax2; }; diff --git a/ABACUS.develop/source/src_lcao/grid_base_beta.h b/ABACUS.develop/source/src_lcao/grid_base_beta.h index b4091dec95..3e5c8cc2c5 100644 --- a/ABACUS.develop/source/src_lcao/grid_base_beta.h +++ b/ABACUS.develop/source/src_lcao/grid_base_beta.h @@ -1,11 +1,13 @@ +//========================================================= +//AUTHOR : mohan +//DATE : 2008-09-16 +//========================================================= #ifndef GRID_BASE_BETA_H #define GRID_BASE_BETA_H #include "../src_pw/tools.h" #include "ORB_atomic_lm.h" -//AUTHOR : mohan -//DATE : 2008-09-16 // this class is inherited by Grid_Integral_Beta.h // this class provides basic Grid operation and the // corresponding information. @@ -32,8 +34,7 @@ class Grid_Base_Beta double* rho1; // about charge double **density_kernel; double vfactor; - Matrix3 latvec; - Matrix3 latvec0; + Matrix3 latvec,latvec0; int* nnn; double lat0; enum cal_type{ cal_charge, cal_local, cal_vnlb } job; diff --git a/ABACUS.develop/source/src_lcao/grid_bigcell.h b/ABACUS.develop/source/src_lcao/grid_bigcell.h index 37e7acea29..fa951fc136 100644 --- a/ABACUS.develop/source/src_lcao/grid_bigcell.h +++ b/ABACUS.develop/source/src_lcao/grid_bigcell.h @@ -1,6 +1,5 @@ #ifndef GRID_BIGCELL_H #define GRID_BIGCELL_H - #include "../src_pw/tools.h" #include "grid_meshcell.h" diff --git a/ABACUS.develop/source/src_lcao/grid_meshball.h b/ABACUS.develop/source/src_lcao/grid_meshball.h index 72ccdcc1e1..67dd4b3cb4 100644 --- a/ABACUS.develop/source/src_lcao/grid_meshball.h +++ b/ABACUS.develop/source/src_lcao/grid_meshball.h @@ -30,7 +30,6 @@ class Grid_MeshBall : public Grid_BigCell // init the meshball radius, // search each meshcell of this meshball. void init_meshball(void); - void delete_meshball_positions(void); //LiuXh add 2018-12-14 private: diff --git a/ABACUS.develop/source/src_lcao/grid_technique.cpp b/ABACUS.develop/source/src_lcao/grid_technique.cpp index 3d75ad84af..6fddc38f0d 100644 --- a/ABACUS.develop/source/src_lcao/grid_technique.cpp +++ b/ABACUS.develop/source/src_lcao/grid_technique.cpp @@ -93,10 +93,6 @@ void Grid_Technique::set_pbc_grid( return; } - -// PLEASE update this 'init_atoms_on_grid' to make -// it adapted to 'cuboid' shape of grid -// mohan add 2021-04-06 void Grid_Technique::init_atoms_on_grid(void) { TITLE("Grid_Technique","init_atoms_on_grid"); @@ -356,11 +352,7 @@ void Grid_Technique::cal_trace_beta(void) { // save the atom information in trace_beta// delete[] trace_beta; - - // mohan modify 2021-04-06 - //int nkb=ORB.nkb; - int nkb=ppcell.nkb; - + int nkb=ORB.nkb; this->trace_beta = new int[nkb]; for(int i=0; ilgd += nw0; + lgd += nw0; } else - { - this->lgd += ucell.atoms[it].nw; - } + lgd += ucell.atoms[it].nw; for(int iw=0; iw0) + if(NEW_DM>0) { //density matrix has already been calcualted. timer::tick("LCAO_Charge","cal_dm_2d",'F'); diff --git a/ABACUS.develop/source/src_lcao/lscc.f b/ABACUS.develop/source/src_lcao/lscc.f new file mode 100644 index 0000000000..492c941ca9 --- /dev/null +++ b/ABACUS.develop/source/src_lcao/lscc.f @@ -0,0 +1,87 @@ + subroutine sphbsl(n,r,A,val) + integer :: n + real*8 :: r,A + real*8 :: x,val + x = r*A + if (n .eq. 0) then + + if ( x .lt. 1.d-3 ) then + val = 1 + x**2/6 + else + val = dsinh(x)/x + end if + else if (n .eq. 2) then + + if ( x .lt. 1.d-2 ) then + val = -x**2/15 -x**4/210 - x**6/7560 + else + val = 3*dcosh(x)/x**2 + (-3-x**2)*dsinh(x)/x**3 + end if + + else if (n .eq. 4) then + + if( x .lt. 5.d-1)then + val = x**4/945 + x**6/20790 + x**8/1081080 + x**10/97297200 + else + val = -5*(21+2*x**2)*dcosh(x)/x**4+(105+45*x**2+x**4)* + & dsinh(x)/x**5 + end if + + else if (n .eq. 6) then + + if ( x .lt. 9.d-1) then + val = -x**6/135135-x**8/4054050-x**10/275675400 + else + val = 21*(495+60*x**2+x**4)*dcosh(x)/x**6 + + & (-10395-4725*x**2-210*x**4-x**6)*dsinh(x)/x**7 + end if + + else + end if + END subroutine sphbsl + + subroutine sphhnk(n,r,A,val) + integer :: n + real*8 :: r,A + real*8 :: x,val + x = r*A + if (n .eq. 0) then + + if ( x .lt. 1.d-3 ) then + val = -1/x + 1 -x/2 + x**2/6 + else + val = -dexp(-x)/x + endif + + else if (n .eq. 2) then + + if ( x .lt. 1.d-2) then + val = 3/x**3-1/(2*x)+x/8-x**2/15+x**3/48 + else + val = dexp(-x)*(3+3*x+x**2)/x**3 + endif + + else if (n .eq. 4) then + + if (x .lt. 5.d-1) then + val = -105/x**5 + 15/(2*x**3) - 3/(8*x) + x/48 - x**3/384 + & +x**4/945 + else + val = -dexp(-x)*(105+105*x+45*x**2+10*x**3+x**4)/x**5 + endif + + else if (n .eq. 6) then + + if (x .lt. 9.d-1) then + val = 10395/x**7 - 945/(2*x**5) + 105/(8*x**3) -5/(16*x) + + & x/128-x**3/3840 + x**5/46080 - x**6/135135 + else + val = dexp(-x)*(10395+10395*x+4725*x**2+1260*x**3+210*x** + & 4+21*x**5+x**6)/x**7 + endif + + else + endif + END SUBROUTINE sphhnk + + diff --git a/ABACUS.develop/source/src_lcao/run_md.cpp b/ABACUS.develop/source/src_lcao/run_md.cpp index 4fee78666d..e85f99ac2a 100644 --- a/ABACUS.develop/source/src_lcao/run_md.cpp +++ b/ABACUS.develop/source/src_lcao/run_md.cpp @@ -13,7 +13,6 @@ #include "ELEC_scf.h" #include "src_global/sltk_atom_arrange.h" #include "src_pw/vdwd2.h" -#include "src_pw/vdwd3.h" Run_MD::Run_MD() {} @@ -129,7 +128,28 @@ void Run_MD::opt_ions(void) time_t eend = time(NULL); //xiaohui add 2014-07-07, for second-order extrapolation - CE.update_all_pos(ucell); + int iat=0; + + for(int it = 0;it < ucell.ntype;it++) + { + Atom* atom = &ucell.atoms[it]; + for(int ia =0;ia< ucell.atoms[it].na;ia++) + { + CE.pos_old2[3*iat ] = CE.pos_old1[3*iat ]; + CE.pos_old2[3*iat+1] = CE.pos_old1[3*iat+1]; + CE.pos_old2[3*iat+2] = CE.pos_old1[3*iat+2]; + + CE.pos_old1[3*iat ] = CE.pos_now[3*iat ]; + CE.pos_old1[3*iat+1] = CE.pos_now[3*iat+1]; + CE.pos_old1[3*iat+2] = CE.pos_now[3*iat+2]; + + CE.pos_now[3*iat ] = atom->tau[ia].x*ucell.lat0; + CE.pos_now[3*iat+1] = atom->tau[ia].y*ucell.lat0; + CE.pos_now[3*iat+2] = atom->tau[ia].z*ucell.lat0; + + iat++; + } + } if(mdtype==1||mdtype==2) { @@ -161,10 +181,22 @@ void Run_MD::opt_ions(void) time_t fend = time(NULL); //xiaohui add 2014-07-07, for second-order extrapolation - CE.save_pos_next(ucell); + iat=0; + for(int it = 0;it < ucell.ntype;it++) + { + Atom* atom = &ucell.atoms[it]; + for(int ia =0;ia< ucell.atoms[it].na;ia++) + { + CE.pos_next[3*iat ] = atom->tau[ia].x*ucell.lat0; + CE.pos_next[3*iat+1] = atom->tau[ia].y*ucell.lat0; + CE.pos_next[3*iat+2] = atom->tau[ia].z*ucell.lat0; + + iat++; + } + } //xiaohui add CE.istep = istep 2014-07-07 - CE.update_istep(istep); + CE.istep = istep; // charge extrapolation if istep>0. CE.extrapolate_charge(); @@ -204,7 +236,7 @@ void Run_MD::opt_ions(void) } // mohan update 2021-02-10 - hm.orb_con.clear_after_ions(UOT, ORB, INPUT.out_descriptor); + hm.orb_con.clear_after_ions(); timer::tick("Run_MD","opt_ions",'B'); return; @@ -244,7 +276,7 @@ bool Run_MD::force_stress(const int &istep, int &force_step, int &stress_step) } else // ions are not converged { - CE.update_istep(istep); + CE.istep = istep; CE.extrapolate_charge(); if(pot.extra_pot=="dm") @@ -368,7 +400,7 @@ xiaohui modify 2014-08-09*/ //atom_arrange::delete_vector( SEARCH_RADIUS ); #endif //CE.istep = istep; - CE.update_istep(force_step); + CE.istep = force_step; CE.extrapolate_charge(); if(pot.extra_pot=="dm")//xiaohui modify 2015-02-01 @@ -448,11 +480,10 @@ void Run_MD::final_scf(void) vdwd2.cal_energy(); en.evdw = vdwd2.get_energy(); } - else if(vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 + else if(vdwd3.vdwD3) //jiyy add 2019-05-18 { - Vdwd3 vdwd3(ucell,vdwd3_para); - vdwd3.cal_energy(); - en.evdw = vdwd3.get_energy(); + vdwd3.energy(); + en.evdw = vdwd3.energy_result; } ELEC_scf es; diff --git a/ABACUS.develop/source/src_pdiag/pdiag_double.cpp b/ABACUS.develop/source/src_pdiag/pdiag_double.cpp index 4000479693..6a3b6a3c7b 100644 --- a/ABACUS.develop/source/src_pdiag/pdiag_double.cpp +++ b/ABACUS.develop/source/src_pdiag/pdiag_double.cpp @@ -24,16 +24,7 @@ extern "C" #include "src_external/src_test/test_function.h" -inline int cart2blacs( - MPI_Comm comm_2D, - int nprows, - int npcols, - int N, - int nblk, - int lld, - int *desc, - int &mpi_comm_rows, - int &mpi_comm_cols) +inline int cart2blacs(MPI_Comm comm_2D, int nprows, int npcols, int N, int nblk, int lld, int *desc, int &mpi_comm_rows, int &mpi_comm_cols) { #ifdef __MPI int my_blacs_ctxt; @@ -62,18 +53,10 @@ inline int cart2blacs( #endif } -inline int q2ZLOC_WFC( - int pos, - int naroc[2], - int nb, - int dim0, - int dim1, - int iprow, - int ipcol, - int loc_size, - double* work, - double* ZLOC, - double** WFC) +inline int q2ZLOC_WFC(int pos, int naroc[2], int nb, + int dim0, int dim1, int iprow, int ipcol, + int loc_size, + double* work, double* ZLOC, double** WFC) { //OUT(ofs_running,"start q2ZLOC_WFC"); for(int j=0; j* work, - complex** WFC) +inline int q2WFC_complex(int naroc[2], int nb, + int dim0, int dim1, int iprow, int ipcol, + complex* work, complex** WFC) { for(int j=0; j* work, - complex** WFC, - complex** WFCAUG) +inline int q2WFC_WFCAUG_complex(int naroc[2], int nb, + int dim0, int dim1, int iprow, int ipcol, + complex* work, complex** WFC, complex** WFCAUG) { for(int j=0; j* work, - complex** WFC, - complex** CTOT) +inline int q2WFC_CTOT_complex(int myid, int naroc[2], int nb, + int dim0, int dim1, int iprow, int ipcol, + complex* work, complex** WFC, complex** CTOT) { for(int j=0; j* work, - complex** WFC, - complex** WFCAUG, - complex** CTOT) +inline int q2WFC_WFCAUG_CTOT_complex(int myid, int naroc[2], int nb, + int dim0, int dim1, int iprow, int ipcol, + complex* work, complex** WFC, complex** WFCAUG, complex** CTOT) { for(int j=0; j **wfc, - ComplexMatrix &wfc_2d, - complex* ch_mat, - complex* cs_mat, - double *ekb) +void Pdiag_Double::diago_complex_begin(const int &ik, complex **wfc, ComplexMatrix &wfc_2d, + complex* ch_mat, complex* cs_mat, double *ekb) { #ifdef TEST_DIAG { @@ -888,18 +804,12 @@ void Pdiag_Double::diago_complex_begin( if(std::norm(m[index])>1E-10) { if(std::imag(m[index])>1E-10) - { ofs<1E-10) { if(std::imag(m[index])>1E-10) - { ofs<[1]; pseudo_fn = "not_init"; mass = 0.0; @@ -27,7 +28,7 @@ void Atom_pseudo::print_atom(ofstream &ofs) #ifdef __MPI void Atom_pseudo::bcast_atom_pseudo(const int &na) { - TITLE("Atom_pseudo","bcast_atom_pseudo"); + if(test_pp) TITLE("Atom_pseudo","bcast_atom_pseudo"); Parallel_Common::bcast_double( mass ); Parallel_Common::bcast_string( pseudo_fn ); @@ -47,7 +48,7 @@ void Atom_pseudo::bcast_atom_pseudo(const int &na) void Atom_pseudo::bcast_atom_pseudo2(void) { - TITLE("Atom_pseudo","bcast_atom_pseudo2"); + if(test_pp) TITLE("Atom_pseudo","bcast_atom_pseudo2"); // == pseudo_h == //int Parallel_Common::bcast_int( lmax ); @@ -141,14 +142,57 @@ void Atom_pseudo::bcast_atom_pseudo2(void) betar.create(nr,nc); dion.create(nbeta, nbeta); } - - // below two 'bcast_double' lines of codes seem to have bugs, - // on some computers, the code will stuck here for ever. - // mohan note 2021-04-28 Parallel_Common::bcast_double( dion.c , nbeta * nbeta); Parallel_Common::bcast_double( betar.c, nr * nc ); // == end of psesudo_nc == +// == pseudo_us == +/* + Parallel_Common::bcast_int( nqf ); + Parallel_Common::bcast_int( nqlc ); + if(MY_RANK!=0) + { + rinner = new double[ nqlc ]; + } + Parallel_Common::bcast_double( rinner, nqlc); + + if(nbeta > 0) + { + if(MY_RANK!=0) + { + qqq.create(nbeta, nbeta); + } + Parallel_Common::bcast_double( qqq.c, nbeta*nbeta); + } + + if(mesh>0 && nbeta>0) + { + if(MY_RANK!=0) + { + qfunc.create(nbeta, nbeta, mesh); + } + Parallel_Common::bcast_double(qfunc.ptr, qfunc.getSize() ); + } + + int b[4]; + if(MY_RANK==0) + { + b[0] = qfcoef.getBound1(); + b[1] = qfcoef.getBound2(); + b[2] = qfcoef.getBound3(); + b[3] = qfcoef.getBound4(); + } + Parallel_Common::bcast_int( b, 4); + + if(MY_RANK!=0) + { + qfcoef.create(b[0],b[1],b[2],b[3]); + } + + Parallel_Common::bcast_double(qfcoef.ptr, qfcoef.getSize() ); +*/ +// == end of pseudo_us == + return; } diff --git a/ABACUS.develop/source/src_pw/atom_pseudo.h b/ABACUS.develop/source/src_pw/atom_pseudo.h index 91b2f15d57..54af751714 100644 --- a/ABACUS.develop/source/src_pw/atom_pseudo.h +++ b/ABACUS.develop/source/src_pw/atom_pseudo.h @@ -1,21 +1,28 @@ +//========================================================== +// AUTHOR : mohan +// DATE : 2008-11-08 +//========================================================== #ifndef ATOM_PSEUDO_H #define ATOM_PSEUDO_H #include "tools.h" -#include "pseudo_nc.h" +#include "pseudo_us.h" using namespace std; -class Atom_pseudo : public pseudo_nc +//========================================================== +// CLASS : +// NAME : Atom_pseudo +//========================================================== +class Atom_pseudo : public pseudo_us { public: Atom_pseudo(); ~Atom_pseudo(); - Vector3 *mbl; // whether the atoms can move or not - string pseudo_fn; // File name of pseudopotentials + Vector3 *mbl; //If this atom can move + string pseudo_fn;// File name of pseudopotentia double mass; // the mass of atom - bool flag_empty_element = false; // whether is the empty element for bsse. Peize Lin add 2021.04.07 protected: @@ -23,7 +30,7 @@ class Atom_pseudo : public pseudo_nc #ifdef __MPI void bcast_atom_pseudo(const int &na); - void bcast_atom_pseudo2(void); // for upf201 + void bcast_atom_pseudo2(void); #endif }; diff --git a/ABACUS.develop/source/src_pw/atom_spec.cpp b/ABACUS.develop/source/src_pw/atom_spec.cpp index 7422d71653..8d2f9e2036 100644 --- a/ABACUS.develop/source/src_pw/atom_spec.cpp +++ b/ABACUS.develop/source/src_pw/atom_spec.cpp @@ -127,7 +127,6 @@ void Atom::bcast_atom() Parallel_Common::bcast_int( stapos_wf ); Parallel_Common::bcast_string( label ); Parallel_Common::bcast_int( l_nchi, nwl+1); - Parallel_Common::bcast_bool( flag_empty_element ); if (MY_RANK!=0) { diff --git a/ABACUS.develop/source/src_pw/charge.cpp b/ABACUS.develop/source/src_pw/charge.cpp index 6494728ae1..36981de51b 100644 --- a/ABACUS.develop/source/src_pw/charge.cpp +++ b/ABACUS.develop/source/src_pw/charge.cpp @@ -21,8 +21,6 @@ #include "charge.h" #include "magnetism.h" #include "../src_parallel/parallel_grid.h" -#include "../src_global/math_integral.h" -#include Charge::Charge() { @@ -170,257 +168,268 @@ void Charge::renormalize_rho(void) // rho_at (read from pseudopotential files) // allocate work space (psic must already be allocated) //------------------------------------------------------- -void Charge::atomic_rho(const int spin_number_need, double** rho_in)const // Peize Lin refactor 2021.04.08 +void Charge::atomic_rho(const int spin_number_need, double** rho_in)const { TITLE("Charge","atomic_rho"); timer::tick("Charge","atomic_rho"); - const ComplexMatrix rho_g3d = [&]()->ComplexMatrix + assert(ucell.meshx>0); + double *rho1d = new double[ucell.meshx]; + + // one dimension of charge in G space. + double *rho_lgl= new double[ pw.nggm ]; + ZEROS(rho1d, ucell.meshx); + ZEROS(rho_lgl, pw.nggm); + + // use interpolation to get three dimension charge density. + ComplexMatrix rho_g3d( spin_number_need, pw.ngmc); + + + // check the start magnetization + int startmag_type = 1; + for(int it=0; itint + for(int ia=0; iamsh; + + //---------------------------------------------------------- + // Here we check the electron number + //---------------------------------------------------------- + double* rhoatm = new double[mesh]; + for(int ir=0; irr[ir]*atom->r[ir]; + rhoatm[ir]=atom->rho_at[ir]/FOUR_PI/r2; + } + rhoatm[0] = pow( (rhoatm[2]/rhoatm[1]), 1./(atom->r[2]-atom->r[1]) );//zws add + rhoatm[0] = pow(rhoatm[0], atom->r[1]); + rhoatm[0] = rhoatm[1] / rhoatm[0]; - if(!atom->flag_empty_element) // Peize Lin add for bsse 2021.04.07 - { - const std::vector rho_lgl = [&]()->std::vector - { - // one dimension of charge in G space. - std::vector rho_lgl(pw.nggm,0); + double charge = 0.0; + Mathzone::Simpson_Integral(atom->msh,atom->rho_at,atom->rab,charge); - // mesh point of this element. - const int mesh = atom->msh; + OUT(ofs_warning,"charge from rho_at",charge); + assert(charge!=0.0); + double scale=1.0; - //---------------------------------------------------------- - // Here we check the electron number - //---------------------------------------------------------- - const std::vector rhoatm = [&]()->std::vector - { - std::vector rhoatm(mesh); - for(int ir=0; irr[ir]*atom->r[ir]; - rhoatm[ir]=atom->rho_at[ir]/FOUR_PI/r2; - } - rhoatm[0] = pow( (rhoatm[2]/rhoatm[1]), 1./(atom->r[2]-atom->r[1]) );//zws add - rhoatm[0] = pow(rhoatm[0], atom->r[1]); - rhoatm[0] = rhoatm[1] / rhoatm[0]; + if(charge!=atom->zv) + { + OUT(ofs_warning,"charge should be",atom->zv); + scale = atom->zv/charge; + } - double charge = 0.0; - Integral::Simpson_Integral(atom->msh,atom->rho_at,atom->rab,charge); - OUT(ofs_warning,"charge from rho_at",charge); - assert(charge!=0.0 || charge==atom->zv); // Peize Lin add charge==atom->zv for bsse 2021.04.07 + for(int ir=0; irr[ir]*atom->r[ir]); + } - double scale=1.0; - if(charge!=atom->zv) - { - OUT(ofs_warning,"charge should be",atom->zv); - scale = atom->zv/charge; - } + //---------------------------------------------------------- + // Here we compute the G=0 term + //---------------------------------------------------------- + if (pw.gstart == 1) + { + for (int ir = 0;ir < mesh;ir++) + { +// rho1d [ir] = atom->rho_at[ir]; + rho1d[ir] = rhoatm[ir]; + } + Mathzone::Simpson_Integral(mesh, rho1d, atom->rab , rho_lgl[0]); + } - for(int ir=0; irr[ir]*atom->r[ir]); - } - return rhoatm; - }(); - - assert(ucell.meshx>0); - vector rho1d(ucell.meshx); - //---------------------------------------------------------- - // Here we compute the G=0 term - //---------------------------------------------------------- - if (pw.gstart == 1) - { - for (int ir = 0;ir < mesh;ir++) - { - // rho1d [ir] = atom->rho_at[ir]; - rho1d[ir] = rhoatm[ir]; - } - Integral::Simpson_Integral(mesh, rho1d.data(), atom->rab, rho_lgl[0]); - } - if (test_charge>0) cout<<"\n |G|=0 term done." <0 term - // But if in parallel case - // G=0 term only belong to 1 cpu. - // Other processors start from '0' - //---------------------------------------------------------- - for (int ig = pw.gstart; ig < pw.nggm ;ig++) - { - const double gx = sqrt(pw.ggs [ig]) * ucell.tpiba; - for (int ir = 0; ir < mesh;ir++) - { - if ( atom->r[ir] < 1.0e-8 ) - { - rho1d[ir] = rhoatm[ir]; - //rho1d[ir] = atom->rho_at[ir]; - } - else - { - const double gxx = gx * atom->r[ir]; - rho1d[ir] = rhoatm[ir] * sin(gxx) / gxx; - rho1d[ir] = rhoatm[ir] * sin(gxx) / gxx; - } - } - Integral::Simpson_Integral(mesh, rho1d.data(), atom->rab, rho_lgl[ig]); - } - - if (test_charge>0) cout<<" |G|>0 term done." <0) cout<<"\n |G|=0 term done." <0 term + // But if in parallel case + // G=0 term only belong to 1 cpu. + // Other processors start from '0' + //---------------------------------------------------------- + for (int ig = pw.gstart; ig < pw.nggm ;ig++) + { + const double gx = sqrt(pw.ggs [ig]) * ucell.tpiba; + for (int ir = 0; ir < mesh;ir++) + { + if ( atom->r[ir] < 1.0e-8 ) + { + rho1d[ir] = rhoatm[ir]; + //rho1d[ir] = atom->rho_at[ir]; + } + else + { + const double gxx = gx * atom->r[ir]; + rho1d[ir] = rhoatm[ir] * sin(gxx) / gxx; + rho1d[ir] = rhoatm[ir] * sin(gxx) / gxx; + } + } + Mathzone::Simpson_Integral(mesh , rho1d, atom->rab , rho_lgl [ig]); + } + delete[] rhoatm; + + + if (test_charge>0) cout<<" |G|>0 term done." < swap = pw.strucFac(it, ig)* rho_lgl[pw.ig2ngg[ig]]; + //rho_g3d(0, ig) += swap * mag.nelup_percent(it); + //rho_g3d(1, ig) += swap * mag.neldw_percent(it); + const double up = 0.5 * ( 1 + mag.start_magnetization[it] / atom->zv ); + const double dw = 0.5 * ( 1 - mag.start_magnetization[it] / atom->zv ); + rho_g3d(0, ig) += swap * up; + rho_g3d(1, ig) += swap * dw; + } + } + // mohan add 2011-06-14 + else if(startmag_type==2) + { + complex swap = ZERO; + complex ci_tpi = NEG_IMAG_UNIT * TWO_PI; + for (int ia = 0; ia < atom->na; ia++) { - for (int ig=0; ig< pw.ngmc ;ig++) + //const double up = 0.5 * ( 1 + atom->mag[ia] ); + //const double dw = 0.5 * ( 1 - atom->mag[ia] ); + const double up = 0.5 * ( 1 + atom->mag[ia] / atom->zv ); + const double dw = 0.5 * ( 1 - atom->mag[ia] / atom->zv ); + //cout << " atom " << ia << " up=" << up << " dw=" << dw << endl; + + for (int ig = 0; ig < pw.ngmc ; ig++) { - rho_g3d(0, ig) += pw.strucFac(it, ig) * rho_lgl[ pw.ig2ngg[ig] ]; + const double Gtau = + pw.gcar[ig].x * atom->tau[ia].x + + pw.gcar[ig].y * atom->tau[ia].y + + pw.gcar[ig].z * atom->tau[ia].z; + + swap = exp(ci_tpi * Gtau) * rho_lgl[pw.ig2ngg[ig]]; + + rho_g3d(0, ig) += swap * up; + rho_g3d(1, ig) += swap * dw; } } - // mohan add 2011-06-14, initialize the charge density according to each atom - else if(spin_number_need==2) + } + } + else if(spin_number_need==4) + { + //noncolinear case + if(startmag_type == 1) + { + for (int ig = 0; ig < pw.ngmc ; ig++) { - if(startmag_type==1) + const complex swap = pw.strucFac(it, ig)* rho_lgl[pw.ig2ngg[ig]]; + rho_g3d(0, ig) += swap ; + if(DOMAG) { - for (int ig = 0; ig < pw.ngmc ; ig++) - { - const complex swap = pw.strucFac(it, ig)* rho_lgl[pw.ig2ngg[ig]]; - //rho_g3d(0, ig) += swap * mag.nelup_percent(it); - //rho_g3d(1, ig) += swap * mag.neldw_percent(it); - const double up = 0.5 * ( 1 + mag.start_magnetization[it] / atom->zv ); - const double dw = 0.5 * ( 1 - mag.start_magnetization[it] / atom->zv ); - rho_g3d(0, ig) += swap * up; - rho_g3d(1, ig) += swap * dw; - } + rho_g3d(1, ig) += swap * (mag.start_magnetization[it] / atom->zv) + * sin(soc.angle1[it]) * cos(soc.angle2[it]); + rho_g3d(2, ig) += swap * (mag.start_magnetization[it] / atom->zv) + * sin(soc.angle1[it]) * sin(soc.angle2[it]); + rho_g3d(3, ig) += swap * (mag.start_magnetization[it] / atom->zv) + * cos(soc.angle1[it]); } - // mohan add 2011-06-14 - else if(startmag_type==2) + else if(DOMAG_Z) { - complex swap = ZERO; - complex ci_tpi = NEG_IMAG_UNIT * TWO_PI; - for (int ia = 0; ia < atom->na; ia++) - { - //const double up = 0.5 * ( 1 + atom->mag[ia] ); - //const double dw = 0.5 * ( 1 - atom->mag[ia] ); - const double up = 0.5 * ( 1 + atom->mag[ia] / atom->zv ); - const double dw = 0.5 * ( 1 - atom->mag[ia] / atom->zv ); - //cout << " atom " << ia << " up=" << up << " dw=" << dw << endl; - - for (int ig = 0; ig < pw.ngmc ; ig++) - { - const double Gtau = - pw.gcar[ig].x * atom->tau[ia].x - + pw.gcar[ig].y * atom->tau[ia].y - + pw.gcar[ig].z * atom->tau[ia].z; - - swap = exp(ci_tpi * Gtau) * rho_lgl[pw.ig2ngg[ig]]; - - rho_g3d(0, ig) += swap * up; - rho_g3d(1, ig) += swap * dw; - } - } + //rho_g3d(3, ig) += swap * mag.start_magnetization[it]; + rho_g3d(3, ig) += swap * (mag.start_magnetization[it] / atom->zv); } } - else if(spin_number_need==4) + } + else if(startmag_type == 2) + {//zdy-warning-not-available + complex swap = ZERO; + complex ci_tpi = NEG_IMAG_UNIT * TWO_PI; + for(int ia = 0;iana;ia++) { - //noncolinear case - if(startmag_type == 1) + for (int ig = 0; ig < pw.ngmc ; ig++) { - for (int ig = 0; ig < pw.ngmc ; ig++) + const double Gtau = + pw.gcar[ig].x * atom->tau[ia].x + + pw.gcar[ig].y * atom->tau[ia].y + + pw.gcar[ig].z * atom->tau[ia].z; + + swap = exp(ci_tpi * Gtau) * rho_lgl[pw.ig2ngg[ig]]; + + rho_g3d(0, ig) += swap; + if(DOMAG) { - const complex swap = pw.strucFac(it, ig)* rho_lgl[pw.ig2ngg[ig]]; - rho_g3d(0, ig) += swap ; - if(DOMAG) - { - rho_g3d(1, ig) += swap * (mag.start_magnetization[it] / atom->zv) + rho_g3d(1, ig) += swap * (atom->mag[ia] / atom->zv) * sin(soc.angle1[it]) * cos(soc.angle2[it]); - rho_g3d(2, ig) += swap * (mag.start_magnetization[it] / atom->zv) + rho_g3d(2, ig) += swap * (atom->mag[ia] / atom->zv) * sin(soc.angle1[it]) * sin(soc.angle2[it]); - rho_g3d(3, ig) += swap * (mag.start_magnetization[it] / atom->zv) + rho_g3d(3, ig) += swap * (atom->mag[ia] / atom->zv) * cos(soc.angle1[it]); - } - else if(DOMAG_Z) - { - //rho_g3d(3, ig) += swap * mag.start_magnetization[it]; - rho_g3d(3, ig) += swap * (mag.start_magnetization[it] / atom->zv); - } } - } - else if(startmag_type == 2) - {//zdy-warning-not-available - complex swap = ZERO; - complex ci_tpi = NEG_IMAG_UNIT * TWO_PI; - for(int ia = 0;iana;ia++) + else if(DOMAG_Z) { - for (int ig = 0; ig < pw.ngmc ; ig++) - { - const double Gtau = - pw.gcar[ig].x * atom->tau[ia].x - + pw.gcar[ig].y * atom->tau[ia].y - + pw.gcar[ig].z * atom->tau[ia].z; - - swap = exp(ci_tpi * Gtau) * rho_lgl[pw.ig2ngg[ig]]; - - rho_g3d(0, ig) += swap; - if(DOMAG) - { - rho_g3d(1, ig) += swap * (atom->mag[ia] / atom->zv) - * sin(soc.angle1[it]) * cos(soc.angle2[it]); - rho_g3d(2, ig) += swap * (atom->mag[ia] / atom->zv) - * sin(soc.angle1[it]) * sin(soc.angle2[it]); - rho_g3d(3, ig) += swap * (atom->mag[ia] / atom->zv) - * cos(soc.angle1[it]); - } - else if(DOMAG_Z) - { - rho_g3d(3, ig) += swap * (atom->mag[ia] / atom->zv); - } - } + rho_g3d(3, ig) += swap * (atom->mag[ia] / atom->zv); } } } - else - { - WARNING_QUIT("Charge::spin_number_need"," Either 1 or 2 or 4, check SPIN number !"); - } } } - return rho_g3d; - }(); + else + { + WARNING_QUIT("Charge::spin_number_need"," Either 1 or 2 or 4, check SPIN number !"); + } + } + + delete [] rho_lgl; + delete [] rho1d;; + assert( spin_number_need > 0 ); - vector ne(spin_number_need); + double* ne = new double[spin_number_need]; + ZEROS( ne, spin_number_need); for (int is = 0; is < spin_number_need;is++) { UFFT.ToRealSpace( is, rho_g3d, rho_in[is]); for(int ir=0; irdelta_rho3 = new double*[NSPIN]; - // PLEASE update the following lines, because - // the pw.nrxx may not be initialized yet - // since Charge_Extra is a member of LOOP_ions - // you can move the initialization of the following - // arrays to somewhere else - // mohan add 2021-03-30 for(int is=0; ispos_next); - return; -} - -void Charge_Extra::update_istep(const int &step) -{ - this->istep = step; - return; -} - -void Charge_Extra::update_all_pos(const UnitCell_pseudo& ucell) -{ - const int total_freedom = ucell.nat * 3; - for(int i=0;ipos_old2[i] = this->pos_old1[i]; - this->pos_old1[i] = this->pos_now[i]; - } - ucell.save_cartesian_position(this->pos_now); - return; -} diff --git a/ABACUS.develop/source/src_pw/charge_extra.h b/ABACUS.develop/source/src_pw/charge_extra.h index cd323f1514..67fffaaeb2 100644 --- a/ABACUS.develop/source/src_pw/charge_extra.h +++ b/ABACUS.develop/source/src_pw/charge_extra.h @@ -1,6 +1,5 @@ #ifndef CHARGE_EXTRA_H #define CHARGE_EXTRA_H -#include "src_pw/unitcell_pseudo.h" using namespace std; @@ -18,11 +17,6 @@ class Charge_Extra void allocate_ions(void); void extrapolate_charge(void); - void save_pos_next(const UnitCell_pseudo& ucell); - void update_istep(const int &step); - void update_all_pos(const UnitCell_pseudo& ucell); - - private: // use "istep = ions.istep" int istep; diff --git a/ABACUS.develop/source/src_pw/dftd3_subroutine.f b/ABACUS.develop/source/src_pw/dftd3_subroutine.f new file mode 100644 index 0000000000..c78878c2d2 --- /dev/null +++ b/ABACUS.develop/source/src_pw/dftd3_subroutine.f @@ -0,0 +1,2719 @@ + subroutine setr0ab(max_elem,autoang,r) + implicit none + integer max_elem,i,j,k + real*8 r(max_elem,max_elem),autoang + real*8 r0ab(4465) + r0ab( 1: 70)=(/ + . 2.1823, 1.8547, 1.7347, 2.9086, 2.5732, 3.4956, 2.3550 + ., 2.5095, 2.9802, 3.0982, 2.5141, 2.3917, 2.9977, 2.9484 + ., 3.2160, 2.4492, 2.2527, 3.1933, 3.0214, 2.9531, 2.9103 + ., 2.3667, 2.1328, 2.8784, 2.7660, 2.7776, 2.7063, 2.6225 + ., 2.1768, 2.0625, 2.6395, 2.6648, 2.6482, 2.5697, 2.4846 + ., 2.4817, 2.0646, 1.9891, 2.5086, 2.6908, 2.6233, 2.4770 + ., 2.3885, 2.3511, 2.2996, 1.9892, 1.9251, 2.4190, 2.5473 + ., 2.4994, 2.4091, 2.3176, 2.2571, 2.1946, 2.1374, 2.9898 + ., 2.6397, 3.6031, 3.1219, 3.7620, 3.2485, 2.9357, 2.7093 + ., 2.5781, 2.4839, 3.7082, 2.5129, 2.7321, 3.1052, 3.2962 + ./) + r0ab( 71: 140)=(/ + . 3.1331, 3.2000, 2.9586, 3.0822, 2.8582, 2.7120, 3.2570 + ., 3.4839, 2.8766, 2.7427, 3.2776, 3.2363, 3.5929, 3.2826 + ., 3.0911, 2.9369, 2.9030, 2.7789, 3.3921, 3.3970, 4.0106 + ., 2.8884, 2.6605, 3.7513, 3.1613, 3.3605, 3.3325, 3.0991 + ., 2.9297, 2.8674, 2.7571, 3.8129, 3.3266, 3.7105, 3.7917 + ., 2.8304, 2.5538, 3.3932, 3.1193, 3.1866, 3.1245, 3.0465 + ., 2.8727, 2.7664, 2.6926, 3.4608, 3.2984, 3.5142, 3.5418 + ., 3.5017, 2.6190, 2.4797, 3.1331, 3.0540, 3.0651, 2.9879 + ., 2.9054, 2.8805, 2.7330, 2.6331, 3.2096, 3.5668, 3.3684 + ., 3.3686, 3.3180, 3.3107, 2.4757, 2.4019, 2.9789, 3.1468 + ./) + r0ab( 141: 210)=(/ + . 2.9768, 2.8848, 2.7952, 2.7457, 2.6881, 2.5728, 3.0574 + ., 3.3264, 3.3562, 3.2529, 3.1916, 3.1523, 3.1046, 2.3725 + ., 2.3289, 2.8760, 2.9804, 2.9093, 2.8040, 2.7071, 2.6386 + ., 2.5720, 2.5139, 2.9517, 3.1606, 3.2085, 3.1692, 3.0982 + ., 3.0352, 2.9730, 2.9148, 3.2147, 2.8315, 3.8724, 3.4621 + ., 3.8823, 3.3760, 3.0746, 2.8817, 2.7552, 2.6605, 3.9740 + ., 3.6192, 3.6569, 3.9586, 3.6188, 3.3917, 3.2479, 3.1434 + ., 4.2411, 2.7597, 3.0588, 3.3474, 3.6214, 3.4353, 3.4729 + ., 3.2487, 3.3200, 3.0914, 2.9403, 3.4972, 3.7993, 3.6773 + ., 3.8678, 3.5808, 3.8243, 3.5826, 3.4156, 3.8765, 4.1035 + ./) + r0ab( 211: 280)=(/ + . 2.7361, 2.9765, 3.2475, 3.5004, 3.4185, 3.4378, 3.2084 + ., 3.2787, 3.0604, 2.9187, 3.4037, 3.6759, 3.6586, 3.8327 + ., 3.5372, 3.7665, 3.5310, 3.3700, 3.7788, 3.9804, 3.8903 + ., 2.6832, 2.9060, 3.2613, 3.4359, 3.3538, 3.3860, 3.1550 + ., 3.2300, 3.0133, 2.8736, 3.4024, 3.6142, 3.5979, 3.5295 + ., 3.4834, 3.7140, 3.4782, 3.3170, 3.7434, 3.9623, 3.8181 + ., 3.7642, 2.6379, 2.8494, 3.1840, 3.4225, 3.2771, 3.3401 + ., 3.1072, 3.1885, 2.9714, 2.8319, 3.3315, 3.5979, 3.5256 + ., 3.4980, 3.4376, 3.6714, 3.4346, 3.2723, 3.6859, 3.8985 + ., 3.7918, 3.7372, 3.7211, 2.9230, 2.6223, 3.4161, 2.8999 + ./) + r0ab( 281: 350)=(/ + . 3.0557, 3.3308, 3.0555, 2.8508, 2.7385, 2.6640, 3.5263 + ., 3.0277, 3.2990, 3.7721, 3.5017, 3.2751, 3.1368, 3.0435 + ., 3.7873, 3.2858, 3.2140, 3.1727, 3.2178, 3.4414, 2.5490 + ., 2.7623, 3.0991, 3.3252, 3.1836, 3.2428, 3.0259, 3.1225 + ., 2.9032, 2.7621, 3.2490, 3.5110, 3.4429, 3.3845, 3.3574 + ., 3.6045, 3.3658, 3.2013, 3.6110, 3.8241, 3.7090, 3.6496 + ., 3.6333, 3.0896, 3.5462, 2.4926, 2.7136, 3.0693, 3.2699 + ., 3.1272, 3.1893, 2.9658, 3.0972, 2.8778, 2.7358, 3.2206 + ., 3.4566, 3.3896, 3.3257, 3.2946, 3.5693, 3.3312, 3.1670 + ., 3.5805, 3.7711, 3.6536, 3.5927, 3.5775, 3.0411, 3.4885 + ./) + r0ab( 351: 420)=(/ + . 3.4421, 2.4667, 2.6709, 3.0575, 3.2357, 3.0908, 3.1537 + ., 2.9235, 3.0669, 2.8476, 2.7054, 3.2064, 3.4519, 3.3593 + ., 3.2921, 3.2577, 3.2161, 3.2982, 3.1339, 3.5606, 3.7582 + ., 3.6432, 3.5833, 3.5691, 3.0161, 3.4812, 3.4339, 3.4327 + ., 2.4515, 2.6338, 3.0511, 3.2229, 3.0630, 3.1265, 2.8909 + ., 3.0253, 2.8184, 2.6764, 3.1968, 3.4114, 3.3492, 3.2691 + ., 3.2320, 3.1786, 3.2680, 3.1036, 3.5453, 3.7259, 3.6090 + ., 3.5473, 3.5327, 3.0018, 3.4413, 3.3907, 3.3593, 3.3462 + ., 2.4413, 2.6006, 3.0540, 3.1987, 3.0490, 3.1058, 2.8643 + ., 2.9948, 2.7908, 2.6491, 3.1950, 3.3922, 3.3316, 3.2585 + ./) + r0ab( 421: 490)=(/ + . 3.2136, 3.1516, 3.2364, 3.0752, 3.5368, 3.7117, 3.5941 + ., 3.5313, 3.5164, 2.9962, 3.4225, 3.3699, 3.3370, 3.3234 + ., 3.3008, 2.4318, 2.5729, 3.0416, 3.1639, 3.0196, 3.0843 + ., 2.8413, 2.7436, 2.7608, 2.6271, 3.1811, 3.3591, 3.3045 + ., 3.2349, 3.1942, 3.1291, 3.2111, 3.0534, 3.5189, 3.6809 + ., 3.5635, 3.5001, 3.4854, 2.9857, 3.3897, 3.3363, 3.3027 + ., 3.2890, 3.2655, 3.2309, 2.8502, 2.6934, 3.2467, 3.1921 + ., 3.5663, 3.2541, 3.0571, 2.9048, 2.8657, 2.7438, 3.3547 + ., 3.3510, 3.9837, 3.6871, 3.4862, 3.3389, 3.2413, 3.1708 + ., 3.6096, 3.6280, 3.6860, 3.5568, 3.4836, 3.2868, 3.3994 + ./) + r0ab( 491: 560)=(/ + . 3.3476, 3.3170, 3.2950, 3.2874, 3.2606, 3.9579, 2.9226 + ., 2.6838, 3.7867, 3.1732, 3.3872, 3.3643, 3.1267, 2.9541 + ., 2.8505, 2.7781, 3.8475, 3.3336, 3.7359, 3.8266, 3.5733 + ., 3.3959, 3.2775, 3.1915, 3.9878, 3.8816, 3.5810, 3.5364 + ., 3.5060, 3.8097, 3.3925, 3.3348, 3.3019, 3.2796, 3.2662 + ., 3.2464, 3.7136, 3.8619, 2.9140, 2.6271, 3.4771, 3.1774 + ., 3.2560, 3.1970, 3.1207, 2.9406, 2.8322, 2.7571, 3.5455 + ., 3.3514, 3.5837, 3.6177, 3.5816, 3.3902, 3.2604, 3.1652 + ., 3.7037, 3.6283, 3.5858, 3.5330, 3.4884, 3.5789, 3.4094 + ., 3.3473, 3.3118, 3.2876, 3.2707, 3.2521, 3.5570, 3.6496 + ./) + r0ab( 561: 630)=(/ + . 3.6625, 2.7300, 2.5870, 3.2471, 3.1487, 3.1667, 3.0914 + ., 3.0107, 2.9812, 2.8300, 2.7284, 3.3259, 3.3182, 3.4707 + ., 3.4748, 3.4279, 3.4182, 3.2547, 3.1353, 3.5116, 3.9432 + ., 3.8828, 3.8303, 3.7880, 3.3760, 3.7218, 3.3408, 3.3059 + ., 3.2698, 3.2446, 3.2229, 3.4422, 3.5023, 3.5009, 3.5268 + ., 2.6026, 2.5355, 3.1129, 3.2863, 3.1029, 3.0108, 2.9227 + ., 2.8694, 2.8109, 2.6929, 3.1958, 3.4670, 3.4018, 3.3805 + ., 3.3218, 3.2815, 3.2346, 3.0994, 3.3937, 3.7266, 3.6697 + ., 3.6164, 3.5730, 3.2522, 3.5051, 3.4686, 3.4355, 3.4084 + ., 3.3748, 3.3496, 3.3692, 3.4052, 3.3910, 3.3849, 3.3662 + ./) + r0ab( 631: 700)=(/ + . 2.5087, 2.4814, 3.0239, 3.1312, 3.0535, 2.9457, 2.8496 + ., 2.7780, 2.7828, 2.6532, 3.1063, 3.3143, 3.3549, 3.3120 + ., 3.2421, 3.1787, 3.1176, 3.0613, 3.3082, 3.5755, 3.5222 + ., 3.4678, 3.4231, 3.1684, 3.3528, 3.3162, 3.2827, 3.2527 + ., 3.2308, 3.2029, 3.3173, 3.3343, 3.3092, 3.2795, 3.2452 + ., 3.2096, 3.2893, 2.8991, 4.0388, 3.6100, 3.9388, 3.4475 + ., 3.1590, 2.9812, 2.8586, 2.7683, 4.1428, 3.7911, 3.8225 + ., 4.0372, 3.7059, 3.4935, 3.3529, 3.2492, 4.4352, 4.0826 + ., 3.9733, 3.9254, 3.8646, 3.9315, 3.7837, 3.7465, 3.7211 + ., 3.7012, 3.6893, 3.6676, 3.7736, 4.0660, 3.7926, 3.6158 + ./) + r0ab( 701: 770)=(/ + . 3.5017, 3.4166, 4.6176, 2.8786, 3.1658, 3.5823, 3.7689 + ., 3.5762, 3.5789, 3.3552, 3.4004, 3.1722, 3.0212, 3.7241 + ., 3.9604, 3.8500, 3.9844, 3.7035, 3.9161, 3.6751, 3.5075 + ., 4.1151, 4.2877, 4.1579, 4.1247, 4.0617, 3.4874, 3.9848 + ., 3.9280, 3.9079, 3.8751, 3.8604, 3.8277, 3.8002, 3.9981 + ., 3.7544, 4.0371, 3.8225, 3.6718, 4.3092, 4.4764, 2.8997 + ., 3.0953, 3.4524, 3.6107, 3.6062, 3.5783, 3.3463, 3.3855 + ., 3.1746, 3.0381, 3.6019, 3.7938, 3.8697, 3.9781, 3.6877 + ., 3.8736, 3.6451, 3.4890, 3.9858, 4.1179, 4.0430, 3.9563 + ., 3.9182, 3.4002, 3.8310, 3.7716, 3.7543, 3.7203, 3.7053 + ./) + r0ab( 771: 840)=(/ + . 3.6742, 3.8318, 3.7631, 3.7392, 3.9892, 3.7832, 3.6406 + ., 4.1701, 4.3016, 4.2196, 2.8535, 3.0167, 3.3978, 3.5363 + ., 3.5393, 3.5301, 3.2960, 3.3352, 3.1287, 2.9967, 3.6659 + ., 3.7239, 3.8070, 3.7165, 3.6368, 3.8162, 3.5885, 3.4336 + ., 3.9829, 4.0529, 3.9584, 3.9025, 3.8607, 3.3673, 3.7658 + ., 3.7035, 3.6866, 3.6504, 3.6339, 3.6024, 3.7708, 3.7283 + ., 3.6896, 3.9315, 3.7250, 3.5819, 4.1457, 4.2280, 4.1130 + ., 4.0597, 3.0905, 2.7998, 3.6448, 3.0739, 3.2996, 3.5262 + ., 3.2559, 3.0518, 2.9394, 2.8658, 3.7514, 3.2295, 3.5643 + ., 3.7808, 3.6931, 3.4723, 3.3357, 3.2429, 4.0280, 3.5589 + ./) + r0ab( 841: 910)=(/ + . 3.4636, 3.4994, 3.4309, 3.6177, 3.2946, 3.2376, 3.2050 + ., 3.1847, 3.1715, 3.1599, 3.5555, 3.8111, 3.7693, 3.5718 + ., 3.4498, 3.3662, 4.1608, 3.7417, 3.6536, 3.6154, 3.8596 + ., 3.0301, 2.7312, 3.5821, 3.0473, 3.2137, 3.4679, 3.1975 + ., 2.9969, 2.8847, 2.8110, 3.6931, 3.2076, 3.4943, 3.5956 + ., 3.6379, 3.4190, 3.2808, 3.1860, 3.9850, 3.5105, 3.4330 + ., 3.3797, 3.4155, 3.6033, 3.2737, 3.2145, 3.1807, 3.1596 + ., 3.1461, 3.1337, 3.4812, 3.6251, 3.7152, 3.5201, 3.3966 + ., 3.3107, 4.1128, 3.6899, 3.6082, 3.5604, 3.7834, 3.7543 + ., 2.9189, 2.6777, 3.4925, 2.9648, 3.1216, 3.2940, 3.0975 + ./) + r0ab( 911: 980)=(/ + . 2.9757, 2.8493, 2.7638, 3.6085, 3.1214, 3.4006, 3.4793 + ., 3.5147, 3.3806, 3.2356, 3.1335, 3.9144, 3.4183, 3.3369 + ., 3.2803, 3.2679, 3.4871, 3.1714, 3.1521, 3.1101, 3.0843 + ., 3.0670, 3.0539, 3.3890, 3.5086, 3.5895, 3.4783, 3.3484 + ., 3.2559, 4.0422, 3.5967, 3.5113, 3.4576, 3.6594, 3.6313 + ., 3.5690, 2.8578, 2.6334, 3.4673, 2.9245, 3.0732, 3.2435 + ., 3.0338, 2.9462, 2.8143, 2.7240, 3.5832, 3.0789, 3.3617 + ., 3.4246, 3.4505, 3.3443, 3.1964, 3.0913, 3.8921, 3.3713 + ., 3.2873, 3.2281, 3.2165, 3.4386, 3.1164, 3.1220, 3.0761 + ., 3.0480, 3.0295, 3.0155, 3.3495, 3.4543, 3.5260, 3.4413 + ./) + r0ab( 981:1050)=(/ + . 3.3085, 3.2134, 4.0170, 3.5464, 3.4587, 3.4006, 3.6027 + ., 3.5730, 3.4945, 3.4623, 2.8240, 2.5960, 3.4635, 2.9032 + ., 3.0431, 3.2115, 2.9892, 2.9148, 2.7801, 2.6873, 3.5776 + ., 3.0568, 3.3433, 3.3949, 3.4132, 3.3116, 3.1616, 3.0548 + ., 3.8859, 3.3719, 3.2917, 3.2345, 3.2274, 3.4171, 3.1293 + ., 3.0567, 3.0565, 3.0274, 3.0087, 2.9939, 3.3293, 3.4249 + ., 3.4902, 3.4091, 3.2744, 3.1776, 4.0078, 3.5374, 3.4537 + ., 3.3956, 3.5747, 3.5430, 3.4522, 3.4160, 3.3975, 2.8004 + ., 2.5621, 3.4617, 2.9154, 3.0203, 3.1875, 2.9548, 2.8038 + ., 2.7472, 2.6530, 3.5736, 3.0584, 3.3304, 3.3748, 3.3871 + ./) + r0ab(1051:1120)=(/ + . 3.2028, 3.1296, 3.0214, 3.8796, 3.3337, 3.2492, 3.1883 + ., 3.1802, 3.4050, 3.0756, 3.0478, 3.0322, 3.0323, 3.0163 + ., 3.0019, 3.3145, 3.4050, 3.4656, 3.3021, 3.2433, 3.1453 + ., 3.9991, 3.5017, 3.4141, 3.3520, 3.5583, 3.5251, 3.4243 + ., 3.3851, 3.3662, 3.3525, 2.7846, 2.5324, 3.4652, 2.8759 + ., 3.0051, 3.1692, 2.9273, 2.7615, 2.7164, 2.6212, 3.5744 + ., 3.0275, 3.3249, 3.3627, 3.3686, 3.1669, 3.0584, 2.9915 + ., 3.8773, 3.3099, 3.2231, 3.1600, 3.1520, 3.4023, 3.0426 + ., 3.0099, 2.9920, 2.9809, 2.9800, 2.9646, 3.3068, 3.3930 + ., 3.4486, 3.2682, 3.1729, 3.1168, 3.9952, 3.4796, 3.3901 + ./) + r0ab(1121:1190)=(/ + . 3.3255, 3.5530, 3.5183, 3.4097, 3.3683, 3.3492, 3.3360 + ., 3.3308, 2.5424, 2.6601, 3.2555, 3.2807, 3.1384, 3.1737 + ., 2.9397, 2.8429, 2.8492, 2.7225, 3.3875, 3.4910, 3.4520 + ., 3.3608, 3.3036, 3.2345, 3.2999, 3.1487, 3.7409, 3.8392 + ., 3.7148, 3.6439, 3.6182, 3.1753, 3.5210, 3.4639, 3.4265 + ., 3.4075, 3.3828, 3.3474, 3.4071, 3.3754, 3.3646, 3.3308 + ., 3.4393, 3.2993, 3.8768, 3.9891, 3.8310, 3.7483, 3.3417 + ., 3.3019, 3.2250, 3.1832, 3.1578, 3.1564, 3.1224, 3.4620 + ., 2.9743, 2.8058, 3.4830, 3.3474, 3.6863, 3.3617, 3.1608 + ., 3.0069, 2.9640, 2.8427, 3.5885, 3.5219, 4.1314, 3.8120 + ./) + r0ab(1191:1260)=(/ + . 3.6015, 3.4502, 3.3498, 3.2777, 3.8635, 3.8232, 3.8486 + ., 3.7215, 3.6487, 3.4724, 3.5627, 3.5087, 3.4757, 3.4517 + ., 3.4423, 3.4139, 4.1028, 3.8388, 3.6745, 3.5562, 3.4806 + ., 3.4272, 4.0182, 3.9991, 4.0007, 3.9282, 3.7238, 3.6498 + ., 3.5605, 3.5211, 3.5009, 3.4859, 3.4785, 3.5621, 4.2623 + ., 3.0775, 2.8275, 4.0181, 3.3385, 3.5379, 3.5036, 3.2589 + ., 3.0804, 3.0094, 2.9003, 4.0869, 3.5088, 3.9105, 3.9833 + ., 3.7176, 3.5323, 3.4102, 3.3227, 4.2702, 4.0888, 3.7560 + ., 3.7687, 3.6681, 3.6405, 3.5569, 3.4990, 3.4659, 3.4433 + ., 3.4330, 3.4092, 3.8867, 4.0190, 3.7961, 3.6412, 3.5405 + ./) + r0ab(1261:1330)=(/ + . 3.4681, 4.3538, 4.2136, 3.9381, 3.8912, 3.9681, 3.7909 + ., 3.6774, 3.6262, 3.5999, 3.5823, 3.5727, 3.5419, 4.0245 + ., 4.1874, 3.0893, 2.7917, 3.7262, 3.3518, 3.4241, 3.5433 + ., 3.2773, 3.0890, 2.9775, 2.9010, 3.8048, 3.5362, 3.7746 + ., 3.7911, 3.7511, 3.5495, 3.4149, 3.3177, 4.0129, 3.8370 + ., 3.7739, 3.7125, 3.7152, 3.7701, 3.5813, 3.5187, 3.4835 + ., 3.4595, 3.4439, 3.4242, 3.7476, 3.8239, 3.8346, 3.6627 + ., 3.5479, 3.4639, 4.1026, 3.9733, 3.9292, 3.8667, 3.9513 + ., 3.8959, 3.7698, 3.7089, 3.6765, 3.6548, 3.6409, 3.5398 + ., 3.8759, 3.9804, 4.0150, 2.9091, 2.7638, 3.5066, 3.3377 + ./) + r0ab(1331:1400)=(/ + . 3.3481, 3.2633, 3.1810, 3.1428, 2.9872, 2.8837, 3.5929 + ., 3.5183, 3.6729, 3.6596, 3.6082, 3.5927, 3.4224, 3.2997 + ., 3.8190, 4.1865, 4.1114, 4.0540, 3.6325, 3.5697, 3.5561 + ., 3.5259, 3.4901, 3.4552, 3.4315, 3.4091, 3.6438, 3.6879 + ., 3.6832, 3.7043, 3.5557, 3.4466, 3.9203, 4.2919, 4.2196 + ., 4.1542, 3.7573, 3.7039, 3.6546, 3.6151, 3.5293, 3.4849 + ., 3.4552, 3.5192, 3.7673, 3.8359, 3.8525, 3.8901, 2.7806 + ., 2.7209, 3.3812, 3.4958, 3.2913, 3.1888, 3.0990, 3.0394 + ., 2.9789, 2.8582, 3.4716, 3.6883, 3.6105, 3.5704, 3.5059 + ., 3.4619, 3.4138, 3.2742, 3.7080, 3.9773, 3.9010, 3.8409 + ./) + r0ab(1401:1470)=(/ + . 3.7944, 3.4465, 3.7235, 3.6808, 3.6453, 3.6168, 3.5844 + ., 3.5576, 3.5772, 3.5959, 3.5768, 3.5678, 3.5486, 3.4228 + ., 3.8107, 4.0866, 4.0169, 3.9476, 3.6358, 3.5800, 3.5260 + ., 3.4838, 3.4501, 3.4204, 3.3553, 3.6487, 3.6973, 3.7398 + ., 3.7405, 3.7459, 3.7380, 2.6848, 2.6740, 3.2925, 3.3386 + ., 3.2473, 3.1284, 3.0301, 2.9531, 2.9602, 2.8272, 3.3830 + ., 3.5358, 3.5672, 3.5049, 3.4284, 3.3621, 3.3001, 3.2451 + ., 3.6209, 3.8299, 3.7543, 3.6920, 3.6436, 3.3598, 3.5701 + ., 3.5266, 3.4904, 3.4590, 3.4364, 3.4077, 3.5287, 3.5280 + ., 3.4969, 3.4650, 3.4304, 3.3963, 3.7229, 3.9402, 3.8753 + ./) + r0ab(1471:1540)=(/ + . 3.8035, 3.5499, 3.4913, 3.4319, 3.3873, 3.3520, 3.3209 + ., 3.2948, 3.5052, 3.6465, 3.6696, 3.6577, 3.6388, 3.6142 + ., 3.5889, 3.3968, 3.0122, 4.2241, 3.7887, 4.0049, 3.5384 + ., 3.2698, 3.1083, 2.9917, 2.9057, 4.3340, 3.9900, 4.6588 + ., 4.1278, 3.8125, 3.6189, 3.4851, 3.3859, 4.6531, 4.3134 + ., 4.2258, 4.1309, 4.0692, 4.0944, 3.9850, 3.9416, 3.9112 + ., 3.8873, 3.8736, 3.8473, 4.6027, 4.1538, 3.8994, 3.7419 + ., 3.6356, 3.5548, 4.8353, 4.5413, 4.3891, 4.3416, 4.3243 + ., 4.2753, 4.2053, 4.1790, 4.1685, 4.1585, 4.1536, 4.0579 + ., 4.1980, 4.4564, 4.2192, 4.0528, 3.9489, 3.8642, 5.0567 + ./) + r0ab(1541:1610)=(/ + . 3.0630, 3.3271, 4.0432, 4.0046, 4.1555, 3.7426, 3.5130 + ., 3.5174, 3.2884, 3.1378, 4.1894, 4.2321, 4.1725, 4.1833 + ., 3.8929, 4.0544, 3.8118, 3.6414, 4.6373, 4.6268, 4.4750 + ., 4.4134, 4.3458, 3.8582, 4.2583, 4.1898, 4.1562, 4.1191 + ., 4.1069, 4.0639, 4.1257, 4.1974, 3.9532, 4.1794, 3.9660 + ., 3.8130, 4.8160, 4.8272, 4.6294, 4.5840, 4.0770, 4.0088 + ., 3.9103, 3.8536, 3.8324, 3.7995, 3.7826, 4.2294, 4.3380 + ., 4.4352, 4.1933, 4.4580, 4.2554, 4.1072, 5.0454, 5.1814 + ., 3.0632, 3.2662, 3.6432, 3.8088, 3.7910, 3.7381, 3.5093 + ., 3.5155, 3.3047, 3.1681, 3.7871, 3.9924, 4.0637, 4.1382 + ./) + r0ab(1611:1680)=(/ + . 3.8591, 4.0164, 3.7878, 3.6316, 4.1741, 4.3166, 4.2395 + ., 4.1831, 4.1107, 3.5857, 4.0270, 3.9676, 3.9463, 3.9150 + ., 3.9021, 3.8708, 4.0240, 4.1551, 3.9108, 4.1337, 3.9289 + ., 3.7873, 4.3666, 4.5080, 4.4232, 4.3155, 3.8461, 3.8007 + ., 3.6991, 3.6447, 3.6308, 3.5959, 3.5749, 4.0359, 4.3124 + ., 4.3539, 4.1122, 4.3772, 4.1785, 4.0386, 4.7004, 4.8604 + ., 4.6261, 2.9455, 3.2470, 3.6108, 3.8522, 3.6625, 3.6598 + ., 3.4411, 3.4660, 3.2415, 3.0944, 3.7514, 4.0397, 3.9231 + ., 4.0561, 3.7860, 3.9845, 3.7454, 3.5802, 4.1366, 4.3581 + ., 4.2351, 4.2011, 4.1402, 3.5381, 4.0653, 4.0093, 3.9883 + ./) + r0ab(1681:1750)=(/ + . 3.9570, 3.9429, 3.9112, 3.8728, 4.0682, 3.8351, 4.1054 + ., 3.8928, 3.7445, 4.3415, 4.5497, 4.3833, 4.3122, 3.8051 + ., 3.7583, 3.6622, 3.6108, 3.5971, 3.5628, 3.5408, 4.0780 + ., 4.0727, 4.2836, 4.0553, 4.3647, 4.1622, 4.0178, 4.5802 + ., 4.9125, 4.5861, 4.6201, 2.9244, 3.2241, 3.5848, 3.8293 + ., 3.6395, 3.6400, 3.4204, 3.4499, 3.2253, 3.0779, 3.7257 + ., 4.0170, 3.9003, 4.0372, 3.7653, 3.9672, 3.7283, 3.5630 + ., 4.1092, 4.3347, 4.2117, 4.1793, 4.1179, 3.5139, 4.0426 + ., 3.9867, 3.9661, 3.9345, 3.9200, 3.8883, 3.8498, 4.0496 + ., 3.8145, 4.0881, 3.8756, 3.7271, 4.3128, 4.5242, 4.3578 + ./) + r0ab(1751:1820)=(/ + . 4.2870, 3.7796, 3.7318, 3.6364, 3.5854, 3.5726, 3.5378 + ., 3.5155, 4.0527, 4.0478, 4.2630, 4.0322, 4.3449, 4.1421 + ., 3.9975, 4.5499, 4.8825, 4.5601, 4.5950, 4.5702, 2.9046 + ., 3.2044, 3.5621, 3.8078, 3.6185, 3.6220, 3.4019, 3.4359 + ., 3.2110, 3.0635, 3.7037, 3.9958, 3.8792, 4.0194, 3.7460 + ., 3.9517, 3.7128, 3.5474, 4.0872, 4.3138, 4.1906, 4.1593 + ., 4.0973, 3.4919, 4.0216, 3.9657, 3.9454, 3.9134, 3.8986 + ., 3.8669, 3.8289, 4.0323, 3.7954, 4.0725, 3.8598, 3.7113 + ., 4.2896, 4.5021, 4.3325, 4.2645, 3.7571, 3.7083, 3.6136 + ., 3.5628, 3.5507, 3.5155, 3.4929, 4.0297, 4.0234, 4.2442 + ./) + r0ab(1821:1890)=(/ + . 4.0112, 4.3274, 4.1240, 3.9793, 4.5257, 4.8568, 4.5353 + ., 4.5733, 4.5485, 4.5271, 2.8878, 3.1890, 3.5412, 3.7908 + ., 3.5974, 3.6078, 3.3871, 3.4243, 3.1992, 3.0513, 3.6831 + ., 3.9784, 3.8579, 4.0049, 3.7304, 3.9392, 3.7002, 3.5347 + ., 4.0657, 4.2955, 4.1705, 4.1424, 4.0800, 3.4717, 4.0043 + ., 3.9485, 3.9286, 3.8965, 3.8815, 3.8500, 3.8073, 4.0180 + ., 3.7796, 4.0598, 3.8470, 3.6983, 4.2678, 4.4830, 4.3132 + ., 4.2444, 3.7370, 3.6876, 3.5935, 3.5428, 3.5314, 3.4958 + ., 3.4730, 4.0117, 4.0043, 4.2287, 3.9939, 4.3134, 4.1096 + ., 3.9646, 4.5032, 4.8356, 4.5156, 4.5544, 4.5297, 4.5083 + ./) + r0ab(1891:1960)=(/ + . 4.4896, 2.8709, 3.1737, 3.5199, 3.7734, 3.5802, 3.5934 + ., 3.3724, 3.4128, 3.1877, 3.0396, 3.6624, 3.9608, 3.8397 + ., 3.9893, 3.7145, 3.9266, 3.6877, 3.5222, 4.0448, 4.2771 + ., 4.1523, 4.1247, 4.0626, 3.4530, 3.9866, 3.9310, 3.9115 + ., 3.8792, 3.8641, 3.8326, 3.7892, 4.0025, 3.7636, 4.0471 + ., 3.8343, 3.6854, 4.2464, 4.4635, 4.2939, 4.2252, 3.7169 + ., 3.6675, 3.5739, 3.5235, 3.5126, 3.4768, 3.4537, 3.9932 + ., 3.9854, 4.2123, 3.9765, 4.2992, 4.0951, 3.9500, 4.4811 + ., 4.8135, 4.4959, 4.5351, 4.5105, 4.4891, 4.4705, 4.4515 + ., 2.8568, 3.1608, 3.5050, 3.7598, 3.5665, 3.5803, 3.3601 + ./) + r0ab(1961:2030)=(/ + . 3.4031, 3.1779, 3.0296, 3.6479, 3.9471, 3.8262, 3.9773 + ., 3.7015, 3.9162, 3.6771, 3.5115, 4.0306, 4.2634, 4.1385 + ., 4.1116, 4.0489, 3.4366, 3.9732, 3.9176, 3.8983, 3.8659 + ., 3.8507, 3.8191, 3.7757, 3.9907, 3.7506, 4.0365, 3.8235 + ., 3.6745, 4.2314, 4.4490, 4.2792, 4.2105, 3.7003, 3.6510 + ., 3.5578, 3.5075, 3.4971, 3.4609, 3.4377, 3.9788, 3.9712 + ., 4.1997, 3.9624, 4.2877, 4.0831, 3.9378, 4.4655, 4.7974 + ., 4.4813, 4.5209, 4.4964, 4.4750, 4.4565, 4.4375, 4.4234 + ., 2.6798, 3.0151, 3.2586, 3.5292, 3.5391, 3.4902, 3.2887 + ., 3.3322, 3.1228, 2.9888, 3.4012, 3.7145, 3.7830, 3.6665 + ./) + r0ab(2031:2100)=(/ + . 3.5898, 3.8077, 3.5810, 3.4265, 3.7726, 4.0307, 3.9763 + ., 3.8890, 3.8489, 3.2706, 3.7595, 3.6984, 3.6772, 3.6428 + ., 3.6243, 3.5951, 3.7497, 3.6775, 3.6364, 3.9203, 3.7157 + ., 3.5746, 3.9494, 4.2076, 4.1563, 4.0508, 3.5329, 3.4780 + ., 3.3731, 3.3126, 3.2846, 3.2426, 3.2135, 3.7491, 3.9006 + ., 3.8332, 3.8029, 4.1436, 3.9407, 3.7998, 4.1663, 4.5309 + ., 4.3481, 4.2911, 4.2671, 4.2415, 4.2230, 4.2047, 4.1908 + ., 4.1243, 2.5189, 2.9703, 3.3063, 3.6235, 3.4517, 3.3989 + ., 3.2107, 3.2434, 3.0094, 2.8580, 3.4253, 3.8157, 3.7258 + ., 3.6132, 3.5297, 3.7566, 3.5095, 3.3368, 3.7890, 4.1298 + ./) + r0ab(2101:2170)=(/ + . 4.0190, 3.9573, 3.9237, 3.2677, 3.8480, 3.8157, 3.7656 + ., 3.7317, 3.7126, 3.6814, 3.6793, 3.6218, 3.5788, 3.8763 + ., 3.6572, 3.5022, 3.9737, 4.3255, 4.1828, 4.1158, 3.5078 + ., 3.4595, 3.3600, 3.3088, 3.2575, 3.2164, 3.1856, 3.8522 + ., 3.8665, 3.8075, 3.7772, 4.1391, 3.9296, 3.7772, 4.2134 + ., 4.7308, 4.3787, 4.3894, 4.3649, 4.3441, 4.3257, 4.3073 + ., 4.2941, 4.1252, 4.2427, 3.0481, 2.9584, 3.6919, 3.5990 + ., 3.8881, 3.4209, 3.1606, 3.1938, 2.9975, 2.8646, 3.8138 + ., 3.7935, 3.7081, 3.9155, 3.5910, 3.4808, 3.4886, 3.3397 + ., 4.1336, 4.1122, 3.9888, 3.9543, 3.8917, 3.5894, 3.8131 + ./) + r0ab(2171:2240)=(/ + . 3.7635, 3.7419, 3.7071, 3.6880, 3.6574, 3.6546, 3.9375 + ., 3.6579, 3.5870, 3.6361, 3.5039, 4.3149, 4.2978, 4.1321 + ., 4.1298, 3.8164, 3.7680, 3.7154, 3.6858, 3.6709, 3.6666 + ., 3.6517, 3.8174, 3.8608, 4.1805, 3.9102, 3.8394, 3.8968 + ., 3.7673, 4.5274, 4.6682, 4.3344, 4.3639, 4.3384, 4.3162 + ., 4.2972, 4.2779, 4.2636, 4.0253, 4.1168, 4.1541, 2.8136 + ., 3.0951, 3.4635, 3.6875, 3.4987, 3.5183, 3.2937, 3.3580 + ., 3.1325, 2.9832, 3.6078, 3.8757, 3.7616, 3.9222, 3.6370 + ., 3.8647, 3.6256, 3.4595, 3.9874, 4.1938, 4.0679, 4.0430 + ., 3.9781, 3.3886, 3.9008, 3.8463, 3.8288, 3.7950, 3.7790 + ./) + r0ab(2241:2310)=(/ + . 3.7472, 3.7117, 3.9371, 3.6873, 3.9846, 3.7709, 3.6210 + ., 4.1812, 4.3750, 4.2044, 4.1340, 3.6459, 3.5929, 3.5036 + ., 3.4577, 3.4528, 3.4146, 3.3904, 3.9014, 3.9031, 4.1443 + ., 3.8961, 4.2295, 4.0227, 3.8763, 4.4086, 4.7097, 4.4064 + ., 4.4488, 4.4243, 4.4029, 4.3842, 4.3655, 4.3514, 4.1162 + ., 4.2205, 4.1953, 4.2794, 2.8032, 3.0805, 3.4519, 3.6700 + ., 3.4827, 3.5050, 3.2799, 3.3482, 3.1233, 2.9747, 3.5971 + ., 3.8586, 3.7461, 3.9100, 3.6228, 3.8535, 3.6147, 3.4490 + ., 3.9764, 4.1773, 4.0511, 4.0270, 3.9614, 3.3754, 3.8836 + ., 3.8291, 3.8121, 3.7780, 3.7619, 3.7300, 3.6965, 3.9253 + ./) + r0ab(2311:2380)=(/ + . 3.6734, 3.9733, 3.7597, 3.6099, 4.1683, 4.3572, 4.1862 + ., 4.1153, 3.6312, 3.5772, 3.4881, 3.4429, 3.4395, 3.4009 + ., 3.3766, 3.8827, 3.8868, 4.1316, 3.8807, 4.2164, 4.0092 + ., 3.8627, 4.3936, 4.6871, 4.3882, 4.4316, 4.4073, 4.3858 + ., 4.3672, 4.3485, 4.3344, 4.0984, 4.2036, 4.1791, 4.2622 + ., 4.2450, 2.7967, 3.0689, 3.4445, 3.6581, 3.4717, 3.4951 + ., 3.2694, 3.3397, 3.1147, 2.9661, 3.5898, 3.8468, 3.7358 + ., 3.9014, 3.6129, 3.8443, 3.6054, 3.4396, 3.9683, 4.1656 + ., 4.0394, 4.0158, 3.9498, 3.3677, 3.8718, 3.8164, 3.8005 + ., 3.7662, 3.7500, 3.7181, 3.6863, 3.9170, 3.6637, 3.9641 + ./) + r0ab(2381:2450)=(/ + . 3.7503, 3.6004, 4.1590, 4.3448, 4.1739, 4.1029, 3.6224 + ., 3.5677, 3.4785, 3.4314, 3.4313, 3.3923, 3.3680, 3.8698 + ., 3.8758, 4.1229, 3.8704, 4.2063, 3.9987, 3.8519, 4.3832 + ., 4.6728, 4.3759, 4.4195, 4.3952, 4.3737, 4.3551, 4.3364 + ., 4.3223, 4.0861, 4.1911, 4.1676, 4.2501, 4.2329, 4.2208 + ., 2.7897, 3.0636, 3.4344, 3.6480, 3.4626, 3.4892, 3.2626 + ., 3.3344, 3.1088, 2.9597, 3.5804, 3.8359, 3.7251, 3.8940 + ., 3.6047, 3.8375, 3.5990, 3.4329, 3.9597, 4.1542, 4.0278 + ., 4.0048, 3.9390, 3.3571, 3.8608, 3.8056, 3.7899, 3.7560 + ., 3.7400, 3.7081, 3.6758, 3.9095, 3.6552, 3.9572, 3.7436 + ./) + r0ab(2451:2520)=(/ + . 3.5933, 4.1508, 4.3337, 4.1624, 4.0916, 3.6126, 3.5582 + ., 3.4684, 3.4212, 3.4207, 3.3829, 3.3586, 3.8604, 3.8658 + ., 4.1156, 3.8620, 4.1994, 3.9917, 3.8446, 4.3750, 4.6617 + ., 4.3644, 4.4083, 4.3840, 4.3625, 4.3439, 4.3253, 4.3112 + ., 4.0745, 4.1807, 4.1578, 4.2390, 4.2218, 4.2097, 4.1986 + ., 2.8395, 3.0081, 3.3171, 3.4878, 3.5360, 3.5145, 3.2809 + ., 3.3307, 3.1260, 2.9940, 3.4741, 3.6675, 3.7832, 3.6787 + ., 3.6156, 3.8041, 3.5813, 3.4301, 3.8480, 3.9849, 3.9314 + ., 3.8405, 3.8029, 3.2962, 3.7104, 3.6515, 3.6378, 3.6020 + ., 3.5849, 3.5550, 3.7494, 3.6893, 3.6666, 3.9170, 3.7150 + ./) + r0ab(2521:2590)=(/ + . 3.5760, 4.0268, 4.1596, 4.1107, 3.9995, 3.5574, 3.5103 + ., 3.4163, 3.3655, 3.3677, 3.3243, 3.2975, 3.7071, 3.9047 + ., 3.8514, 3.8422, 3.8022, 3.9323, 3.7932, 4.2343, 4.4583 + ., 4.3115, 4.2457, 4.2213, 4.1945, 4.1756, 4.1569, 4.1424 + ., 4.0620, 4.0494, 3.9953, 4.0694, 4.0516, 4.0396, 4.0280 + ., 4.0130, 2.9007, 2.9674, 3.8174, 3.5856, 3.6486, 3.5339 + ., 3.2832, 3.3154, 3.1144, 2.9866, 3.9618, 3.8430, 3.9980 + ., 3.8134, 3.6652, 3.7985, 3.5756, 3.4207, 4.4061, 4.2817 + ., 4.1477, 4.0616, 3.9979, 3.6492, 3.8833, 3.8027, 3.7660 + ., 3.7183, 3.6954, 3.6525, 3.9669, 3.8371, 3.7325, 3.9160 + ./) + r0ab(2591:2660)=(/ + . 3.7156, 3.5714, 4.6036, 4.4620, 4.3092, 4.2122, 3.8478 + ., 3.7572, 3.6597, 3.5969, 3.5575, 3.5386, 3.5153, 3.7818 + ., 4.1335, 4.0153, 3.9177, 3.8603, 3.9365, 3.7906, 4.7936 + ., 4.7410, 4.5461, 4.5662, 4.5340, 4.5059, 4.4832, 4.4604 + ., 4.4429, 4.2346, 4.4204, 4.3119, 4.3450, 4.3193, 4.3035 + ., 4.2933, 4.1582, 4.2450, 2.8559, 2.9050, 3.8325, 3.5442 + ., 3.5077, 3.4905, 3.2396, 3.2720, 3.0726, 2.9467, 3.9644 + ., 3.8050, 3.8981, 3.7762, 3.6216, 3.7531, 3.5297, 3.3742 + ., 4.3814, 4.2818, 4.1026, 4.0294, 3.9640, 3.6208, 3.8464 + ., 3.7648, 3.7281, 3.6790, 3.6542, 3.6117, 3.8650, 3.8010 + ./) + r0ab(2661:2730)=(/ + . 3.6894, 3.8713, 3.6699, 3.5244, 4.5151, 4.4517, 4.2538 + ., 4.1483, 3.8641, 3.7244, 3.6243, 3.5589, 3.5172, 3.4973 + ., 3.4715, 3.7340, 4.0316, 3.9958, 3.8687, 3.8115, 3.8862 + ., 3.7379, 4.7091, 4.7156, 4.5199, 4.5542, 4.5230, 4.4959 + ., 4.4750, 4.4529, 4.4361, 4.1774, 4.3774, 4.2963, 4.3406 + ., 4.3159, 4.3006, 4.2910, 4.1008, 4.1568, 4.0980, 2.8110 + ., 2.8520, 3.7480, 3.5105, 3.4346, 3.3461, 3.1971, 3.2326 + ., 3.0329, 2.9070, 3.8823, 3.7928, 3.8264, 3.7006, 3.5797 + ., 3.7141, 3.4894, 3.3326, 4.3048, 4.2217, 4.0786, 3.9900 + ., 3.9357, 3.6331, 3.8333, 3.7317, 3.6957, 3.6460, 3.6197 + ./) + r0ab(2731:2800)=(/ + . 3.5779, 3.7909, 3.7257, 3.6476, 3.5729, 3.6304, 3.4834 + ., 4.4368, 4.3921, 4.2207, 4.1133, 3.8067, 3.7421, 3.6140 + ., 3.5491, 3.5077, 3.4887, 3.4623, 3.6956, 3.9568, 3.8976 + ., 3.8240, 3.7684, 3.8451, 3.6949, 4.6318, 4.6559, 4.4533 + ., 4.4956, 4.4641, 4.4366, 4.4155, 4.3936, 4.3764, 4.1302 + ., 4.3398, 4.2283, 4.2796, 4.2547, 4.2391, 4.2296, 4.0699 + ., 4.1083, 4.0319, 3.9855, 2.7676, 2.8078, 3.6725, 3.4804 + ., 3.3775, 3.2411, 3.1581, 3.1983, 2.9973, 2.8705, 3.8070 + ., 3.7392, 3.7668, 3.6263, 3.5402, 3.6807, 3.4545, 3.2962 + ., 4.2283, 4.1698, 4.0240, 3.9341, 3.8711, 3.5489, 3.7798 + ./) + r0ab(2801:2870)=(/ + . 3.7000, 3.6654, 3.6154, 3.5882, 3.5472, 3.7289, 3.6510 + ., 3.6078, 3.5355, 3.5963, 3.4480, 4.3587, 4.3390, 4.1635 + ., 4.0536, 3.7193, 3.6529, 3.5512, 3.4837, 3.4400, 3.4191 + ., 3.3891, 3.6622, 3.8934, 3.8235, 3.7823, 3.7292, 3.8106 + ., 3.6589, 4.5535, 4.6013, 4.3961, 4.4423, 4.4109, 4.3835 + ., 4.3625, 4.3407, 4.3237, 4.0863, 4.2835, 4.1675, 4.2272 + ., 4.2025, 4.1869, 4.1774, 4.0126, 4.0460, 3.9815, 3.9340 + ., 3.8955, 2.6912, 2.7604, 3.6037, 3.4194, 3.3094, 3.1710 + ., 3.0862, 3.1789, 2.9738, 2.8427, 3.7378, 3.6742, 3.6928 + ., 3.5512, 3.4614, 3.4087, 3.4201, 3.2607, 4.1527, 4.0977 + ./) + r0ab(2871:2940)=(/ + . 3.9523, 3.8628, 3.8002, 3.4759, 3.7102, 3.6466, 3.6106 + ., 3.5580, 3.5282, 3.4878, 3.6547, 3.5763, 3.5289, 3.5086 + ., 3.5593, 3.4099, 4.2788, 4.2624, 4.0873, 3.9770, 3.6407 + ., 3.5743, 3.5178, 3.4753, 3.3931, 3.3694, 3.3339, 3.6002 + ., 3.8164, 3.7478, 3.7028, 3.6952, 3.7669, 3.6137, 4.4698 + ., 4.5488, 4.3168, 4.3646, 4.3338, 4.3067, 4.2860, 4.2645 + ., 4.2478, 4.0067, 4.2349, 4.0958, 4.1543, 4.1302, 4.1141 + ., 4.1048, 3.9410, 3.9595, 3.8941, 3.8465, 3.8089, 3.7490 + ., 2.7895, 2.5849, 3.6484, 3.0162, 3.1267, 3.2125, 3.0043 + ., 2.9572, 2.8197, 2.7261, 3.7701, 3.2446, 3.5239, 3.4696 + ./) + r0ab(2941:3010)=(/ + . 3.4261, 3.3508, 3.1968, 3.0848, 4.1496, 3.6598, 3.5111 + ., 3.4199, 3.3809, 3.5382, 3.2572, 3.2100, 3.1917, 3.1519 + ., 3.1198, 3.1005, 3.5071, 3.5086, 3.5073, 3.4509, 3.3120 + ., 3.2082, 4.2611, 3.8117, 3.6988, 3.5646, 3.6925, 3.6295 + ., 3.5383, 3.4910, 3.4625, 3.4233, 3.4007, 3.2329, 3.6723 + ., 3.6845, 3.6876, 3.6197, 3.4799, 3.3737, 4.4341, 4.0525 + ., 3.9011, 3.8945, 3.8635, 3.8368, 3.8153, 3.7936, 3.7758 + ., 3.4944, 3.4873, 3.9040, 3.7110, 3.6922, 3.6799, 3.6724 + ., 3.5622, 3.6081, 3.5426, 3.4922, 3.4498, 3.3984, 3.4456 + ., 2.7522, 2.5524, 3.5742, 2.9508, 3.0751, 3.0158, 2.9644 + ./) + r0ab(3011:3080)=(/ + . 2.8338, 2.7891, 2.6933, 3.6926, 3.1814, 3.4528, 3.4186 + ., 3.3836, 3.2213, 3.1626, 3.0507, 4.0548, 3.5312, 3.4244 + ., 3.3409, 3.2810, 3.4782, 3.1905, 3.1494, 3.1221, 3.1128 + ., 3.0853, 3.0384, 3.4366, 3.4562, 3.4638, 3.3211, 3.2762 + ., 3.1730, 4.1632, 3.6825, 3.5822, 3.4870, 3.6325, 3.5740 + ., 3.4733, 3.4247, 3.3969, 3.3764, 3.3525, 3.1984, 3.5989 + ., 3.6299, 3.6433, 3.4937, 3.4417, 3.3365, 4.3304, 3.9242 + ., 3.7793, 3.7623, 3.7327, 3.7071, 3.6860, 3.6650, 3.6476 + ., 3.3849, 3.3534, 3.8216, 3.5870, 3.5695, 3.5584, 3.5508 + ., 3.4856, 3.5523, 3.4934, 3.4464, 3.4055, 3.3551, 3.3888 + ./) + r0ab(3081:3150)=(/ + . 3.3525, 2.7202, 2.5183, 3.4947, 2.8731, 3.0198, 3.1457 + ., 2.9276, 2.7826, 2.7574, 2.6606, 3.6090, 3.0581, 3.3747 + ., 3.3677, 3.3450, 3.1651, 3.1259, 3.0147, 3.9498, 3.3857 + ., 3.2917, 3.2154, 3.1604, 3.4174, 3.0735, 3.0342, 3.0096 + ., 3.0136, 2.9855, 2.9680, 3.3604, 3.4037, 3.4243, 3.2633 + ., 3.1810, 3.1351, 4.0557, 3.5368, 3.4526, 3.3699, 3.5707 + ., 3.5184, 3.4085, 3.3595, 3.3333, 3.3143, 3.3041, 3.1094 + ., 3.5193, 3.5745, 3.6025, 3.4338, 3.3448, 3.2952, 4.2158 + ., 3.7802, 3.6431, 3.6129, 3.5853, 3.5610, 3.5406, 3.5204 + ., 3.5036, 3.2679, 3.2162, 3.7068, 3.4483, 3.4323, 3.4221 + ./) + r0ab(3151:3220)=(/ + . 3.4138, 3.3652, 3.4576, 3.4053, 3.3618, 3.3224, 3.2711 + ., 3.3326, 3.2950, 3.2564, 2.5315, 2.6104, 3.2734, 3.2299 + ., 3.1090, 2.9942, 2.9159, 2.8324, 2.8350, 2.7216, 3.3994 + ., 3.4475, 3.4354, 3.3438, 3.2807, 3.2169, 3.2677, 3.1296 + ., 3.7493, 3.8075, 3.6846, 3.6104, 3.5577, 3.2052, 3.4803 + ., 3.4236, 3.3845, 3.3640, 3.3365, 3.3010, 3.3938, 3.3624 + ., 3.3440, 3.3132, 3.4035, 3.2754, 3.8701, 3.9523, 3.8018 + ., 3.7149, 3.3673, 3.3199, 3.2483, 3.2069, 3.1793, 3.1558 + ., 3.1395, 3.4097, 3.5410, 3.5228, 3.5116, 3.4921, 3.4781 + ., 3.4690, 4.0420, 4.1759, 4.0078, 4.0450, 4.0189, 3.9952 + ./) + r0ab(3221:3290)=(/ + . 3.9770, 3.9583, 3.9434, 3.7217, 3.8228, 3.7826, 3.8640 + ., 3.8446, 3.8314, 3.8225, 3.6817, 3.7068, 3.6555, 3.6159 + ., 3.5831, 3.5257, 3.2133, 3.1689, 3.1196, 3.3599, 2.9852 + ., 2.7881, 3.5284, 3.3493, 3.6958, 3.3642, 3.1568, 3.0055 + ., 2.9558, 2.8393, 3.6287, 3.5283, 4.1511, 3.8259, 3.6066 + ., 3.4527, 3.3480, 3.2713, 3.9037, 3.8361, 3.8579, 3.7311 + ., 3.6575, 3.5176, 3.5693, 3.5157, 3.4814, 3.4559, 3.4445 + ., 3.4160, 4.1231, 3.8543, 3.6816, 3.5602, 3.4798, 3.4208 + ., 4.0542, 4.0139, 4.0165, 3.9412, 3.7698, 3.6915, 3.6043 + ., 3.5639, 3.5416, 3.5247, 3.5153, 3.5654, 4.2862, 4.0437 + ./) + r0ab(3291:3360)=(/ + . 3.8871, 3.7741, 3.6985, 3.6413, 4.2345, 4.3663, 4.3257 + ., 4.0869, 4.0612, 4.0364, 4.0170, 3.9978, 3.9834, 3.9137 + ., 3.8825, 3.8758, 3.9143, 3.8976, 3.8864, 3.8768, 3.9190 + ., 4.1613, 4.0566, 3.9784, 3.9116, 3.8326, 3.7122, 3.6378 + ., 3.5576, 3.5457, 4.3127, 3.1160, 2.8482, 4.0739, 3.3599 + ., 3.5698, 3.5366, 3.2854, 3.1039, 2.9953, 2.9192, 4.1432 + ., 3.5320, 3.9478, 4.0231, 3.7509, 3.5604, 3.4340, 3.3426 + ., 4.3328, 3.8288, 3.7822, 3.7909, 3.6907, 3.6864, 3.5793 + ., 3.5221, 3.4883, 3.4649, 3.4514, 3.4301, 3.9256, 4.0596 + ., 3.8307, 3.6702, 3.5651, 3.4884, 4.4182, 4.2516, 3.9687 + ./) + r0ab(3361:3430)=(/ + . 3.9186, 3.9485, 3.8370, 3.7255, 3.6744, 3.6476, 3.6295 + ., 3.6193, 3.5659, 4.0663, 4.2309, 4.0183, 3.8680, 3.7672 + ., 3.6923, 4.5240, 4.4834, 4.1570, 4.3204, 4.2993, 4.2804 + ., 4.2647, 4.2481, 4.2354, 3.8626, 3.8448, 4.2267, 4.1799 + ., 4.1670, 3.8738, 3.8643, 3.8796, 4.0575, 4.0354, 3.9365 + ., 3.8611, 3.7847, 3.7388, 3.6826, 3.6251, 3.5492, 4.0889 + ., 4.2764, 3.1416, 2.8325, 3.7735, 3.3787, 3.4632, 3.5923 + ., 3.3214, 3.1285, 3.0147, 2.9366, 3.8527, 3.5602, 3.8131 + ., 3.8349, 3.7995, 3.5919, 3.4539, 3.3540, 4.0654, 3.8603 + ., 3.7972, 3.7358, 3.7392, 3.8157, 3.6055, 3.5438, 3.5089 + ./) + r0ab(3431:3500)=(/ + . 3.4853, 3.4698, 3.4508, 3.7882, 3.8682, 3.8837, 3.7055 + ., 3.5870, 3.5000, 4.1573, 4.0005, 3.9568, 3.8936, 3.9990 + ., 3.9433, 3.8172, 3.7566, 3.7246, 3.7033, 3.6900, 3.5697 + ., 3.9183, 4.0262, 4.0659, 3.8969, 3.7809, 3.6949, 4.2765 + ., 4.2312, 4.1401, 4.0815, 4.0580, 4.0369, 4.0194, 4.0017 + ., 3.9874, 3.8312, 3.8120, 3.9454, 3.9210, 3.9055, 3.8951 + ., 3.8866, 3.8689, 3.9603, 3.9109, 3.9122, 3.8233, 3.7438 + ., 3.7436, 3.6981, 3.6555, 3.5452, 3.9327, 4.0658, 4.1175 + ., 2.9664, 2.8209, 3.5547, 3.3796, 3.3985, 3.3164, 3.2364 + ., 3.1956, 3.0370, 2.9313, 3.6425, 3.5565, 3.7209, 3.7108 + ./) + r0ab(3501:3570)=(/ + . 3.6639, 3.6484, 3.4745, 3.3492, 3.8755, 4.2457, 3.7758 + ., 3.7161, 3.6693, 3.6155, 3.5941, 3.5643, 3.5292, 3.4950 + ., 3.4720, 3.4503, 3.6936, 3.7392, 3.7388, 3.7602, 3.6078 + ., 3.4960, 3.9800, 4.3518, 4.2802, 3.8580, 3.8056, 3.7527 + ., 3.7019, 3.6615, 3.5768, 3.5330, 3.5038, 3.5639, 3.8192 + ., 3.8883, 3.9092, 3.9478, 3.7995, 3.6896, 4.1165, 4.5232 + ., 4.4357, 4.4226, 4.4031, 4.3860, 4.3721, 4.3580, 4.3466 + ., 4.2036, 4.2037, 3.8867, 4.2895, 4.2766, 4.2662, 4.2598 + ., 3.8408, 3.9169, 3.8681, 3.8250, 3.7855, 3.7501, 3.6753 + ., 3.5499, 3.4872, 3.5401, 3.8288, 3.9217, 3.9538, 4.0054 + ./) + r0ab(3571:3640)=(/ + . 2.8388, 2.7890, 3.4329, 3.5593, 3.3488, 3.2486, 3.1615 + ., 3.1000, 3.0394, 2.9165, 3.5267, 3.7479, 3.6650, 3.6263 + ., 3.5658, 3.5224, 3.4762, 3.3342, 3.7738, 4.0333, 3.9568 + ., 3.8975, 3.8521, 3.4929, 3.7830, 3.7409, 3.7062, 3.6786 + ., 3.6471, 3.6208, 3.6337, 3.6519, 3.6363, 3.6278, 3.6110 + ., 3.4825, 3.8795, 4.1448, 4.0736, 4.0045, 3.6843, 3.6291 + ., 3.5741, 3.5312, 3.4974, 3.4472, 3.4034, 3.7131, 3.7557 + ., 3.7966, 3.8005, 3.8068, 3.8015, 3.6747, 4.0222, 4.3207 + ., 4.2347, 4.2191, 4.1990, 4.1811, 4.1666, 4.1521, 4.1401 + ., 3.9970, 3.9943, 3.9592, 4.0800, 4.0664, 4.0559, 4.0488 + ./) + r0ab(3641:3710)=(/ + . 3.9882, 4.0035, 3.9539, 3.9138, 3.8798, 3.8355, 3.5359 + ., 3.4954, 3.3962, 3.5339, 3.7595, 3.8250, 3.8408, 3.8600 + ., 3.8644, 2.7412, 2.7489, 3.3374, 3.3950, 3.3076, 3.1910 + ., 3.0961, 3.0175, 3.0280, 2.8929, 3.4328, 3.5883, 3.6227 + ., 3.5616, 3.4894, 3.4241, 3.3641, 3.3120, 3.6815, 3.8789 + ., 3.8031, 3.7413, 3.6939, 3.4010, 3.6225, 3.5797, 3.5443 + ., 3.5139, 3.4923, 3.4642, 3.5860, 3.5849, 3.5570, 3.5257 + ., 3.4936, 3.4628, 3.7874, 3.9916, 3.9249, 3.8530, 3.5932 + ., 3.5355, 3.4757, 3.4306, 3.3953, 3.3646, 3.3390, 3.5637 + ., 3.7053, 3.7266, 3.7177, 3.6996, 3.6775, 3.6558, 3.9331 + ./) + r0ab(3711:3780)=(/ + . 4.1655, 4.0879, 4.0681, 4.0479, 4.0299, 4.0152, 4.0006 + ., 3.9883, 3.8500, 3.8359, 3.8249, 3.9269, 3.9133, 3.9025 + ., 3.8948, 3.8422, 3.8509, 3.7990, 3.7570, 3.7219, 3.6762 + ., 3.4260, 3.3866, 3.3425, 3.5294, 3.7022, 3.7497, 3.7542 + ., 3.7494, 3.7370, 3.7216, 3.4155, 3.0522, 4.2541, 3.8218 + ., 4.0438, 3.5875, 3.3286, 3.1682, 3.0566, 2.9746, 4.3627 + ., 4.0249, 4.6947, 4.1718, 3.8639, 3.6735, 3.5435, 3.4479 + ., 4.6806, 4.3485, 4.2668, 4.1690, 4.1061, 4.1245, 4.0206 + ., 3.9765, 3.9458, 3.9217, 3.9075, 3.8813, 3.9947, 4.1989 + ., 3.9507, 3.7960, 3.6925, 3.6150, 4.8535, 4.5642, 4.4134 + ./) + r0ab(3781:3850)=(/ + . 4.3688, 4.3396, 4.2879, 4.2166, 4.1888, 4.1768, 4.1660 + ., 4.1608, 4.0745, 4.2289, 4.4863, 4.2513, 4.0897, 3.9876 + ., 3.9061, 5.0690, 5.0446, 4.6186, 4.6078, 4.5780, 4.5538 + ., 4.5319, 4.5101, 4.4945, 4.1912, 4.2315, 4.5534, 4.4373 + ., 4.4224, 4.4120, 4.4040, 4.2634, 4.7770, 4.6890, 4.6107 + ., 4.5331, 4.4496, 4.4082, 4.3095, 4.2023, 4.0501, 4.2595 + ., 4.5497, 4.3056, 4.1506, 4.0574, 3.9725, 5.0796, 3.0548 + ., 3.3206, 3.8132, 3.9720, 3.7675, 3.7351, 3.5167, 3.5274 + ., 3.3085, 3.1653, 3.9500, 4.1730, 4.0613, 4.1493, 3.8823 + ., 4.0537, 3.8200, 3.6582, 4.3422, 4.5111, 4.3795, 4.3362 + ./) + r0ab(3851:3920)=(/ + . 4.2751, 3.7103, 4.1973, 4.1385, 4.1129, 4.0800, 4.0647 + ., 4.0308, 4.0096, 4.1619, 3.9360, 4.1766, 3.9705, 3.8262 + ., 4.5348, 4.7025, 4.5268, 4.5076, 3.9562, 3.9065, 3.8119 + ., 3.7605, 3.7447, 3.7119, 3.6916, 4.1950, 4.2110, 4.3843 + ., 4.1631, 4.4427, 4.2463, 4.1054, 4.7693, 5.0649, 4.7365 + ., 4.7761, 4.7498, 4.7272, 4.7076, 4.6877, 4.6730, 4.4274 + ., 4.5473, 4.5169, 4.5975, 4.5793, 4.5667, 4.5559, 4.3804 + ., 4.6920, 4.6731, 4.6142, 4.5600, 4.4801, 4.0149, 3.8856 + ., 3.7407, 4.1545, 4.2253, 4.4229, 4.1923, 4.5022, 4.3059 + ., 4.1591, 4.7883, 4.9294, 3.3850, 3.4208, 3.7004, 3.8800 + ./) + r0ab(3921:3990)=(/ + . 3.9886, 3.9040, 3.6719, 3.6547, 3.4625, 3.3370, 3.8394 + ., 4.0335, 4.2373, 4.3023, 4.0306, 4.1408, 3.9297, 3.7857 + ., 4.1907, 4.3230, 4.2664, 4.2173, 4.1482, 3.6823, 4.0711 + ., 4.0180, 4.0017, 3.9747, 3.9634, 3.9383, 4.1993, 4.3205 + ., 4.0821, 4.2547, 4.0659, 3.9359, 4.3952, 4.5176, 4.3888 + ., 4.3607, 3.9583, 3.9280, 3.8390, 3.7971, 3.7955, 3.7674 + ., 3.7521, 4.1062, 4.3633, 4.2991, 4.2767, 4.4857, 4.3039 + ., 4.1762, 4.6197, 4.8654, 4.6633, 4.5878, 4.5640, 4.5422 + ., 4.5231, 4.5042, 4.4901, 4.3282, 4.3978, 4.3483, 4.4202 + ., 4.4039, 4.3926, 4.3807, 4.2649, 4.6135, 4.5605, 4.5232 + ./) + r0ab(3991:4060)=(/ + . 4.4676, 4.3948, 4.0989, 3.9864, 3.8596, 4.0942, 4.2720 + ., 4.3270, 4.3022, 4.5410, 4.3576, 4.2235, 4.6545, 4.7447 + ., 4.7043, 3.0942, 3.2075, 3.5152, 3.6659, 3.8289, 3.7459 + ., 3.5156, 3.5197, 3.3290, 3.2069, 3.6702, 3.8448, 4.0340 + ., 3.9509, 3.8585, 3.9894, 3.7787, 3.6365, 4.1425, 4.1618 + ., 4.0940, 4.0466, 3.9941, 3.5426, 3.8952, 3.8327, 3.8126 + ., 3.7796, 3.7635, 3.7356, 4.0047, 3.9655, 3.9116, 4.1010 + ., 3.9102, 3.7800, 4.2964, 4.3330, 4.2622, 4.2254, 3.8195 + ., 3.7560, 3.6513, 3.5941, 3.5810, 3.5420, 3.5178, 3.8861 + ., 4.1459, 4.1147, 4.0772, 4.3120, 4.1207, 3.9900, 4.4733 + ./) + r0ab(4061:4130)=(/ + . 4.6157, 4.4580, 4.4194, 4.3954, 4.3739, 4.3531, 4.3343 + ., 4.3196, 4.2140, 4.2339, 4.1738, 4.2458, 4.2278, 4.2158 + ., 4.2039, 4.1658, 4.3595, 4.2857, 4.2444, 4.1855, 4.1122 + ., 3.7839, 3.6879, 3.5816, 3.8633, 4.1585, 4.1402, 4.1036 + ., 4.3694, 4.1735, 4.0368, 4.5095, 4.5538, 4.5240, 4.4252 + ., 3.0187, 3.1918, 3.5127, 3.6875, 3.7404, 3.6943, 3.4702 + ., 3.4888, 3.2914, 3.1643, 3.6669, 3.8724, 3.9940, 4.0816 + ., 3.8054, 3.9661, 3.7492, 3.6024, 4.0428, 4.1951, 4.1466 + ., 4.0515, 4.0075, 3.5020, 3.9158, 3.8546, 3.8342, 3.8008 + ., 3.7845, 3.7549, 3.9602, 3.8872, 3.8564, 4.0793, 3.8835 + ./) + r0ab(4131:4200)=(/ + . 3.7495, 4.2213, 4.3704, 4.3300, 4.2121, 3.7643, 3.7130 + ., 3.6144, 3.5599, 3.5474, 3.5093, 3.4853, 3.9075, 4.1115 + ., 4.0473, 4.0318, 4.2999, 4.1050, 3.9710, 4.4320, 4.6706 + ., 4.5273, 4.4581, 4.4332, 4.4064, 4.3873, 4.3684, 4.3537 + ., 4.2728, 4.2549, 4.2032, 4.2794, 4.2613, 4.2491, 4.2375 + ., 4.2322, 4.3665, 4.3061, 4.2714, 4.2155, 4.1416, 3.7660 + ., 3.6628, 3.5476, 3.8790, 4.1233, 4.0738, 4.0575, 4.3575 + ., 4.1586, 4.0183, 4.4593, 4.5927, 4.4865, 4.3813, 4.4594 + ., 2.9875, 3.1674, 3.4971, 3.6715, 3.7114, 3.6692, 3.4446 + ., 3.4676, 3.2685, 3.1405, 3.6546, 3.8579, 3.9637, 4.0581 + ./) + r0ab(4201:4270)=(/ + . 3.7796, 3.9463, 3.7275, 3.5792, 4.0295, 4.1824, 4.1247 + ., 4.0357, 3.9926, 3.4827, 3.9007, 3.8392, 3.8191, 3.7851 + ., 3.7687, 3.7387, 3.9290, 3.8606, 3.8306, 4.0601, 3.8625 + ., 3.7269, 4.2062, 4.3566, 4.3022, 4.1929, 3.7401, 3.6888 + ., 3.5900, 3.5350, 3.5226, 3.4838, 3.4594, 3.8888, 4.0813 + ., 4.0209, 4.0059, 4.2810, 4.0843, 3.9486, 4.4162, 4.6542 + ., 4.5005, 4.4444, 4.4196, 4.3933, 4.3741, 4.3552, 4.3406 + ., 4.2484, 4.2413, 4.1907, 4.2656, 4.2474, 4.2352, 4.2236 + ., 4.2068, 4.3410, 4.2817, 4.2479, 4.1921, 4.1182, 3.7346 + ., 3.6314, 3.5168, 3.8582, 4.0927, 4.0469, 4.0313, 4.3391 + ./) + r0ab(4271:4340)=(/ + . 4.1381, 3.9962, 4.4429, 4.5787, 4.4731, 4.3588, 4.4270 + ., 4.3957, 2.9659, 3.1442, 3.4795, 3.6503, 3.6814, 3.6476 + ., 3.4222, 3.4491, 3.2494, 3.1209, 3.6324, 3.8375, 3.9397 + ., 3.8311, 3.7581, 3.9274, 3.7085, 3.5598, 4.0080, 4.1641 + ., 4.1057, 4.0158, 3.9726, 3.4667, 3.8802, 3.8188, 3.7989 + ., 3.7644, 3.7474, 3.7173, 3.9049, 3.8424, 3.8095, 4.0412 + ., 3.8436, 3.7077, 4.1837, 4.3366, 4.2816, 4.1686, 3.7293 + ., 3.6709, 3.5700, 3.5153, 3.5039, 3.4684, 3.4437, 3.8663 + ., 4.0575, 4.0020, 3.9842, 4.2612, 4.0643, 3.9285, 4.3928 + ., 4.6308, 4.4799, 4.4244, 4.3996, 4.3737, 4.3547, 4.3358 + ./) + r0ab(4341:4410)=(/ + . 4.3212, 4.2275, 4.2216, 4.1676, 4.2465, 4.2283, 4.2161 + ., 4.2045, 4.1841, 4.3135, 4.2562, 4.2226, 4.1667, 4.0932 + ., 3.7134, 3.6109, 3.4962, 3.8352, 4.0688, 4.0281, 4.0099 + ., 4.3199, 4.1188, 3.9768, 4.4192, 4.5577, 4.4516, 4.3365 + ., 4.4058, 4.3745, 4.3539, 2.8763, 3.1294, 3.5598, 3.7465 + ., 3.5659, 3.5816, 3.3599, 3.4024, 3.1877, 3.0484, 3.7009 + ., 3.9451, 3.8465, 3.9873, 3.7079, 3.9083, 3.6756, 3.5150 + ., 4.0829, 4.2780, 4.1511, 4.1260, 4.0571, 3.4865, 3.9744 + ., 3.9150, 3.8930, 3.8578, 3.8402, 3.8073, 3.7977, 4.0036 + ., 3.7604, 4.0288, 3.8210, 3.6757, 4.2646, 4.4558, 4.2862 + ./) + r0ab(4411:4465)=(/ + . 4.2122, 3.7088, 3.6729, 3.5800, 3.5276, 3.5165, 3.4783 + ., 3.4539, 3.9553, 3.9818, 4.2040, 3.9604, 4.2718, 4.0689 + ., 3.9253, 4.4869, 4.7792, 4.4918, 4.5342, 4.5090, 4.4868 + ., 4.4680, 4.4486, 4.4341, 4.2023, 4.3122, 4.2710, 4.3587 + ., 4.3407, 4.3281, 4.3174, 4.1499, 4.3940, 4.3895, 4.3260 + ., 4.2725, 4.1961, 3.7361, 3.6193, 3.4916, 3.9115, 3.9914 + ., 3.9809, 3.9866, 4.3329, 4.1276, 3.9782, 4.5097, 4.6769 + ., 4.5158, 4.3291, 4.3609, 4.3462, 4.3265, 4.4341 + ./) + + k=0 + do i=1,max_elem + do j=1,i + k=k+1 + r(i,j)=r0ab(k)/autoang + r(j,i)=r0ab(k)/autoang + enddo + enddo + + end subroutine setr0ab + + + + SUBROUTINE SET_CRITERIA(rthr,lat,tau_max) + + REAL*8 :: r_cutoff,rthr + REAL*8 :: lat(3,3) + REAL*8 :: tau_max(3) + REAL*8 :: norm1(3),norm2(3),norm3(3) + REAL*8 :: cos10,cos21,cos32 + real*8,external :: vectorsize + + r_cutoff=sqrt(rthr) +c ! write(*,*) 'lat',lat + !c find normal to the plane... + call kreuzprodukt(lat(:,2),lat(:,3),norm1) + call kreuzprodukt(lat(:,3),lat(:,1),norm2) + call kreuzprodukt(lat(:,1),lat(:,2),norm3) +c !write(*,*) 'norm2',norm2 + !c ...normalize it... + norm1=norm1/VECTORSIZE(norm1) + norm2=norm2/VECTORSIZE(norm2) + norm3=norm3/VECTORSIZE(norm3) +c !write(*,*) 'norm2_',norm2 + !c cos angles between normals and lattice vectors + cos10=SUM(norm1*lat(:,1)) + cos21=SUM(norm2*lat(:,2)) + cos32=SUM(norm3*lat(:,3)) + !write(*,*) 'cos32',cos32 + !tau_max(1)=abs(2*r_cutoff/cos10) + !tau_max(2)=abs(2*r_cutoff/cos21) + !tau_max(3)=abs(2*r_cutoff/cos32) + !write(*,*) 'r_cutoff',r_cutoff + tau_max(1)=abs(r_cutoff/cos10) + tau_max(2)=abs(r_cutoff/cos21) + tau_max(3)=abs(r_cutoff/cos32) +c !write(*,'(3f8.4)')tau_max(1),tau_max(2),tau_max(3) + END SUBROUTINE SET_CRITERIA + + + SUBROUTINE kreuzprodukt(A,B,C) + IMPLICIT NONE + + REAL*8 :: A(3),B(3) + REAL*8 :: X,Y,Z + REAL*8 :: C(3) + + X=A(2)*B(3)-B(2)*A(3) + Y=A(3)*B(1)-B(3)*A(1) + Z=A(1)*B(2)-B(1)*A(2) + C=(/X,Y,Z/) + END SUBROUTINE kreuzprodukt + + FUNCTION VECTORSIZE(VECT) + + REAL*8 :: VECT(3) + REAL*8 :: SVECT(3) + REAL*8 :: VECTORSIZE + + SVECT=VECT*VECT + VECTORSIZE=SUM(SVECT) + VECTORSIZE=VECTORSIZE**(0.5) + END FUNCTION VECTORSIZE + + subroutine getc6(maxc,max_elem,c6ab,mxc,iat,jat,nci,ncj,c6) + implicit none + integer maxc,max_elem + integer iat,jat,i,j,mxc(max_elem) + real*8 nci,ncj,c6,c6mem + real*8 c6ab(max_elem,max_elem,maxc,maxc,3) + real*8 cn1,cn2,r,rsum,csum,tmp,tmp1 + real*8 r_save + include 'param' + + c6mem=-1.d+99 + rsum=0.0d0 + csum=0.0d0 + c6 =0.0d0 + r_save=1.0d99 + do i=1,mxc(iat) + do j=1,mxc(jat) + c6=c6ab(iat,jat,i,j,1) + if(c6.gt.0)then +! c6mem=c6 + cn1=c6ab(iat,jat,i,j,2) + cn2=c6ab(iat,jat,i,j,3) + r=(cn1-nci)**2+(cn2-ncj)**2 + if (r.lt.r_save) then + r_save=r + c6mem=c6 + endif + tmp1=exp(k3*r) + rsum=rsum+tmp1 + csum=csum+tmp1*c6 + endif + enddo + enddo + + if(rsum.gt.1.0d-99)then + c6=csum/rsum + else + c6=c6mem + endif + + end subroutine getc6 + + subroutine pbcncoord(natoms,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) + implicit none + include 'param' + integer,intent(in) :: natoms,iz(*) + real*8,intent(in) :: rcov(94) + + integer i,max_elem,rep_cn(3) + real*8 xyz(3,*),cn(*),lat(3,3) + + integer iat,taux,tauy,tauz + real*8 dx,dy,dz,r,damp,xn,rr,rco,tau(3) + real*8, INTENT(IN) :: crit_cn + + do i=1,natoms + xn=0.0d0 + do iat=1,natoms + do taux=-rep_cn(1),rep_cn(1) + do tauy=-rep_cn(2),rep_cn(2) + do tauz=-rep_cn(3),rep_cn(3) + if(iat.eq.i .and. taux.eq.0 .and. tauy.eq.0 .and. + . tauz.eq.0) cycle + tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) + dx=xyz(1,iat)-xyz(1,i)+tau(1) + dy=xyz(2,iat)-xyz(2,i)+tau(2) + dz=xyz(3,iat)-xyz(3,i)+tau(3) + r=(dx*dx+dy*dy+dz*dz) + if (r.gt.crit_cn) cycle + r=sqrt(r) + rco=rcov(iz(i))+rcov(iz(iat)) + rr=rco/r + damp=1.d0/(1.d0+exp(-k1*(rr-1.0d0))) + xn=xn+damp + + enddo !tauz + enddo !tauy + enddo !taux + enddo !iat + cn(i)=xn + enddo !i + + end subroutine pbcncoord + + subroutine pbcedisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, + . rcov,rs6,rs8,rs10,alp6,alp8,alp10,version,noabc, + . e6,e8,e10,e12,e63,lat,rthr,rep_vdw,cn_thr,rep_cn) + implicit none + integer max_elem,maxc + real*8 r2r4(max_elem),rcov(max_elem) + real*8 rs6,rs8,rs10,alp6,alp8,alp10 + real*8 rthr,cn_thr,crit_cn + integer rep_vdw(3),rep_cn(3) + integer n,iz(*),version,mxc(max_elem) + + real*8 xyz(3,*),r0ab(max_elem,max_elem),lat(3,3)!,r2r4(*) +! real*8 rs6,rs8,rs10,alp6,alp8,alp10,rcov(max_elem) + real*8 c6ab(max_elem,max_elem,maxc,maxc,3) + real*8 e6, e8, e10, e12, e63!,crit_vdw,crit_cn + logical noabc + + integer iat,jat,kat + real*8 r,r2,r6,r8,tmp,dx,dy,dz,c6,c8,c10,ang,rav,R0 + real*8 damp6,damp8,damp10,rr,thr,c9,r42,c12,r10,c14 + real*8 cn(n),rxyz(3),dxyz(3) + real*8 r2ab(n*n),cc6ab(n*n),dmp(n*n),d2(3),t1,t2,t3,tau(3) + integer lin,ij,ik,jk + integer taux,tauy,tauz,counter + real*8 a1,a2 !BJ-parameter + real*8 bj_dmp6,bj_dmp8 + real*8 tmp1,tmp2 + + e6 =0 + e8 =0 + e10=0 + e12=0 + e63=0 + tau=(/0.0,0.0,0.0/) + counter=0 + crit_cn=cn_thr +c Becke-Johnson parameters + a1=rs6 + a2=rs8 + + if(version.eq.1)then +C DFT-D3(zero-damping) + !write(*,*)"1 open" + call pbcncoord(n,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) + + do iat=1,n-1 + do jat=iat+1,n +c get C6 + call getc6(maxc,max_elem,c6ab,mxc,iz(iat),iz(jat), + . cn(iat),cn(jat),c6) + + if(.not.noabc)then + ij=lin(jat,iat) +c store C6 for C9, calc as sqrt + cc6ab(ij)=sqrt(c6) + endif + do taux=-rep_vdw(1),rep_vdw(1) + do tauy=-rep_vdw(2),rep_vdw(2) + do tauz=-rep_vdw(3),rep_vdw(3) + tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) + + dx=xyz(1,iat)-xyz(1,jat)+tau(1) + dy=xyz(2,iat)-xyz(2,jat)+tau(2) + dz=xyz(3,iat)-xyz(3,jat)+tau(3) + r2=dx*dx+dy*dy+dz*dz +c cutoff + + if(r2.gt.rthr) cycle + r =sqrt(r2) + R0=r0ab(iz(jat),iz(iat)) + rr=R0/r +C DFT-D3 zero-damp + tmp=rs6*rr + damp6 =1.d0/( 1.d0+6.d0*tmp**alp6 ) + tmp=rs8*rr + damp8 =1.d0/( 1.d0+6.d0*tmp**alp8 ) + + + r6=r2**3 + e6 =e6+damp6/r6* c6 + + +c stored in main as sqrt + c8 =3.0d0*r2r4(iz(iat))*r2r4(iz(jat))*c6 + r8 =r6*r2 + + e8 =e8+c8*damp8/r8 + + enddo !tauz + enddo !tauy + enddo !taux + enddo !jat + enddo !iat + + do iat=1,n + jat=iat +c get C6 + call getc6(maxc,max_elem,c6ab,mxc,iz(iat),iz(jat), + . cn(iat),cn(jat),c6) + + if(.not.noabc)then + ij=lin(jat,iat) +c store C6 for C9, calc as sqrt + cc6ab(ij)=sqrt(c6) + endif + do taux=-rep_vdw(1),rep_vdw(1) + do tauy=-rep_vdw(2),rep_vdw(2) + do tauz=-rep_vdw(3),rep_vdw(3) + if (taux.eq.0 .and. tauy.eq.0 .and. tauz.eq.0) cycle + tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) + + dx=tau(1) + dy=tau(2) + dz=tau(3) + r2=dx*dx+dy*dy+dz*dz +c cutoff + if(r2.gt.rthr) cycle + r =sqrt(r2) + R0=r0ab(iz(jat),iz(iat)) + rr=R0/r + +C DFT-D3 zero-damp + tmp=rs6*rr + damp6 =1.d0/( 1.d0+6.d0*tmp**alp6 ) + tmp=rs8*rr + damp8 =1.d0/( 1.d0+6.d0*tmp**alp8 ) + + + + r6=r2**3 + + e6 =e6+damp6/r6*0.50d0 *C6 + +c stored in main as sqrt + c8 =3.0d0*r2r4(iz(iat))*r2r4(iz(jat)) *C6 + r8 =r6*r2 + + e8 =e8+c8*damp8/r8*0.50d0 + counter=counter+1 + + enddo !tauz + enddo !tauy + enddo !taux + enddo !iat +! write(*,*)'counter(edisp): ',counter + else if(version.eq.2) then + !write(*,*)"open 2" + +C DFT-D3(BJ-damping) + call pbcncoord(n,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) + + do iat=1,n + do jat=iat+1,n +c get C6 + call getc6(maxc,max_elem,c6ab,mxc,iz(iat),iz(jat), + . cn(iat),cn(jat),c6) + + rxyz=xyz(:,iat)-xyz(:,jat) + r42=r2r4(iz(iat))*r2r4(iz(jat)) + bj_dmp6=(a1*dsqrt(3.0d0*r42)+a2)**6 + bj_dmp8=(a1*dsqrt(3.0d0*r42)+a2)**8 + + if(.not.noabc)then + ij=lin(jat,iat) +c store C6 for C9, calc as sqrt + cc6ab(ij)=sqrt(c6) + endif + do taux=-rep_vdw(1),rep_vdw(1) + do tauy=-rep_vdw(2),rep_vdw(2) + do tauz=-rep_vdw(3),rep_vdw(3) + tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) + + dxyz=rxyz+tau + + r2=sum(dxyz*dxyz) +c cutoff + if(r2.gt.rthr) cycle + r =sqrt(r2) + rr=r0ab(iz(jat),iz(iat))/r + + + r6=r2**3 + + e6 =e6+c6/(r6+bj_dmp6) + +c stored in main as sqrt + c8 =3.0d0*c6*r42 + r8 =r6*r2 + + e8 =e8+c8/(r8+bj_dmp8) + + counter=counter+1 + + enddo !tauz + enddo !tauy + enddo !taux + enddo !jat + +! Now the self interaction + jat=iat +c get C6 + call getc6(maxc,max_elem,c6ab,mxc,iz(iat),iz(jat), + . cn(iat),cn(jat),c6) + r42=r2r4(iz(iat))*r2r4(iz(iat)) + bj_dmp6=(a1*dsqrt(3.0d0*r42)+a2)**6 + bj_dmp8=(a1*dsqrt(3.0d0*r42)+a2)**8 + + if(.not.noabc)then + ij=lin(jat,iat) +c store C6 for C9, calc as sqrt + cc6ab(ij)=dsqrt(c6) + endif + + do taux=-rep_vdw(1),rep_vdw(1) + do tauy=-rep_vdw(2),rep_vdw(2) + do tauz=-rep_vdw(3),rep_vdw(3) + if (taux.eq.0 .and. tauy.eq.0 .and. tauz.eq.0) cycle + tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) + + r2=sum(tau*tau) +c cutoff + if(r2.gt.rthr) cycle + r =sqrt(r2) + rr=r0ab(iz(jat),iz(iat))/r + + + r6=r2**3 + + e6 =e6+c6/(r6+bj_dmp6)*0.50d0 + +c stored in main as sqrt + c8 =3.0d0*c6*r42 + r8 =r6*r2 + + e8 =e8+c8/(r8+bj_dmp8)*0.50d0 + counter=counter+1 + + enddo !tauz + enddo !tauy + enddo !taux + enddo !iat + + + endif !version + + if(noabc)return + +C compute non-additive third-order energy using averaged C6 + call pbcthreebody(max_elem,xyz,lat,n,iz,rep_cn,crit_cn, + . cc6ab,r0ab,e63) + + end subroutine pbcedisp + + + SUBROUTINE pbcthreebody(max_elem,xyz,lat,n,iz,repv,cnthr,cc6ab, + . r0ab,eabc) + IMPLICIT NONE + integer max_elem + INTEGER :: n,i,j,k,jtaux,jtauy,jtauz,iat,jat,kat + INTEGER :: ktaux,ktauy,ktauz,counter,ij,ik,jk,idum + REAL*8 :: dx,dy,dz,rij2,rik2,rjk2,c9,rr0ij,rr0ik + REAL*8 :: rr0jk,geomean,fdamp,rik,rjk,rij + REAL*8 :: r0ij,r0ik,r0jk + REAL*8,INTENT(OUT)::eabc + REAL*8 :: tmp,tmp1,tmp2,tmp3,tmp4,ang + + REAL*8 ,DIMENSION(3,3),INTENT(IN)::lat + REAL*8 ,DIMENSION(3,*),INTENT(IN) :: xyz + INTEGER,DIMENSION(*),INTENT(IN)::iz + REAL*8,DIMENSION(3):: jtau,ktau,jxyz,kxyz,ijvec,ikvec,jkvec,dumvec + INTEGER,DIMENSION(3):: repv + REAL*8,INTENT(IN) ::cnthr + REAL*8,DIMENSION(n*n),INTENT(IN)::cc6ab + REAL*8,DIMENSION(max_elem,max_elem),INTENT(IN):: r0ab + REAL*8,PARAMETER::sr9=0.75d0 !reciprocal radii scaling parameter for damping function (s_r=4/3) + REAL*8,PARAMETER::alp9=-16.0d0 !alpha saved with "-" sign + INTEGER,EXTERNAL :: lin + REAL*8 :: abcthr + INTEGER, DIMENSION(3) :: repmin,repmax +! REAL*8 :: time1,time2 + + counter=0 + eabc=0.0d0 + abcthr=cnthr +! abcthr=1.0d99 +! write(*,*)'thr:',(abcthr) + +! call cpu_time(time1) + + do iat=3,n + do jat=2,iat-1 + ijvec=xyz(:,jat)-xyz(:,iat) + ij=lin(iat,jat) + r0ij=r0ab(iz(iat),iz(jat)) + do kat=1,jat-1 + ik=lin(iat,kat) + jk=lin(jat,kat) + ikvec=xyz(:,kat)-xyz(:,iat) + jkvec=xyz(:,kat)-xyz(:,jat) + c9=-1.0d0*(cc6ab(ij)*cc6ab(ik)*cc6ab(jk)) + + r0ik=r0ab(iz(iat),iz(kat)) + r0jk=r0ab(iz(jat),iz(kat)) + + + do jtaux=-repv(1),repv(1) + repmin(1)=max(-repv(1),jtaux-repv(1)) + repmax(1)=min(repv(1),jtaux+repv(1)) + do jtauy=-repv(2),repv(2) + repmin(2)=max(-repv(2),jtauy-repv(2)) + repmax(2)=min(repv(2),jtauy+repv(2)) + do jtauz=-repv(3),repv(3) + repmin(3)=max(-repv(3),jtauz-repv(3)) + repmax(3)=min(repv(3),jtauz+repv(3)) + jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) + dumvec=ijvec+jtau + dumvec=dumvec*dumvec + rij2=SUM(dumvec) + if(rij2.gt.abcthr)cycle + + rr0ij=DSQRT(rij2)/r0ij + + + do ktaux=repmin(1),repmax(1) + do ktauy=repmin(2),repmax(2) + do ktauz=repmin(3),repmax(3) + ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) + dumvec=ikvec+ktau + dumvec=dumvec*dumvec + rik2=SUM(dumvec) + if(rik2.gt.abcthr)cycle + rr0ik=DSQRT(rik2)/r0ik + + dumvec=jkvec+ktau-jtau + rjk2=SUM(dumvec*dumvec) + if(rjk2.gt.abcthr)cycle + rr0jk=DSQRT(rjk2)/r0jk + + + geomean=(rr0ij*rr0ik*rr0jk)**(1.0d0/3.0d0) +! write(*,*)'geomean:',geomean + fdamp=1./(1.+6.*(sr9*geomean)**alp9) !alp9 is already saved with "-" + tmp1 = (rij2+rjk2-rik2) + tmp2 = (rij2+rik2-rjk2) + tmp3 = (rik2+rjk2-rij2) + tmp4=rij2*rjk2*rik2 + ang=(0.375d0*tmp1*tmp2*tmp3/tmp4+1.0d0)/tmp4**1.5d0 + + eabc=eabc+ang*c9*fdamp + + ENDDO !ktauz + ENDDO !ktauy + ENDDO !ktaux + + ENDDO !jtauz + ENDDO !jtauy + ENDDO !jtaux + + ENDDO !kat + ENDDO !jat + ENDDO !iat + + DO iat=2,n + jat=iat + ij=lin(iat,jat) + ijvec=0.0d0 + r0ij=r0ab(iz(iat),iz(jat)) + DO kat=1,iat-1 + jk=lin(jat,kat) + ik=jk + ikvec=xyz(:,kat)-xyz(:,iat) + jkvec=ikvec + c9=-(cc6ab(ij)*cc6ab(ik)*cc6ab(jk)) + + r0ik=r0ab(iz(iat),iz(kat)) + r0jk=r0ab(iz(jat),iz(kat)) + do jtaux=-repv(1),repv(1) + repmin(1)=max(-repv(1),jtaux-repv(1)) + repmax(1)=min(repv(1),jtaux+repv(1)) + do jtauy=-repv(2),repv(2) + repmin(2)=max(-repv(2),jtauy-repv(2)) + repmax(2)=min(repv(2),jtauy+repv(2)) + do jtauz=-repv(3),repv(3) + repmin(3)=max(-repv(3),jtauz-repv(3)) + repmax(3)=min(repv(3),jtauz+repv(3)) + IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle + jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) + dumvec=ijvec+jtau + dumvec=dumvec*dumvec + rij2=SUM(dumvec) + if(rij2.gt.abcthr)cycle + + rr0ij=DSQRT(rij2)/r0ij + + do ktaux=repmin(1),repmax(1) + do ktauy=repmin(2),repmax(2) + do ktauz=repmin(3),repmax(3) +! every result * 0.5 + ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) + dumvec=ikvec+ktau + dumvec=dumvec*dumvec + rik2=SUM(dumvec) + if(rik2.gt.abcthr)cycle + rr0ik=DSQRT(rik2)/r0ik + + dumvec=jkvec+ktau-jtau + dumvec=dumvec*dumvec + rjk2=SUM(dumvec) + if(rjk2.gt.abcthr)cycle + rr0jk=DSQRT(rjk2)/r0jk + + + geomean=(rr0ij*rr0ik*rr0jk)**(1./3.) + fdamp=1./(1.+6.*(sr9*geomean)**alp9) + tmp1 = (rij2+rjk2-rik2) + tmp2 = (rij2+rik2-rjk2) + tmp3 = (rik2+rjk2-rij2) + tmp4=rij2*rjk2*rik2 + ang=(0.375d0*tmp1*tmp2*tmp3/tmp4+1.0d0)/tmp4**1.5d0 + + eabc=eabc+c9*fdamp*ang/2.0 + ENDDO !ktauz + ENDDO !ktauy + ENDDO !ktaux + + ENDDO !jtauz + ENDDO !jtauy + ENDDO !jtaux + ENDDO !kat + ENDDO !iat + ! And now kat=jat, but cycling throug all imagecells without jtau=ktau. and jat>iat going though all cells + ! But this counts only 1/2 + + DO iat=2,n + DO jat=1,iat-1 + kat=jat + ij=lin(iat,jat) + jk=lin(jat,kat) + ik=ij + ikvec=xyz(:,kat)-xyz(:,iat) + ijvec=ikvec + jkvec=0.0d0 + c9=-(cc6ab(ij)*cc6ab(ik)*cc6ab(jk)) + + r0ij=r0ab(iz(iat),iz(jat)) + r0ik=r0ij + r0jk=r0ab(iz(jat),iz(kat)) + + do jtaux=-repv(1),repv(1) + repmin(1)=max(-repv(1),jtaux-repv(1)) + repmax(1)=min(repv(1),jtaux+repv(1)) + do jtauy=-repv(2),repv(2) + repmin(2)=max(-repv(2),jtauy-repv(2)) + repmax(2)=min(repv(2),jtauy+repv(2)) + do jtauz=-repv(3),repv(3) + repmin(3)=max(-repv(3),jtauz-repv(3)) + repmax(3)=min(repv(3),jtauz+repv(3)) + jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) + dumvec=ijvec+jtau + dumvec=dumvec*dumvec + rij2=SUM(dumvec) + if(rij2.gt.abcthr)cycle + + rr0ij=DSQRT(rij2)/r0ij + + do ktaux=repmin(1),repmax(1) + do ktauy=repmin(2),repmax(2) + do ktauz=repmin(3),repmax(3) +! every result * 0.5 + IF (jtaux.eq.ktaux .and. jtauy.eq.ktauy + . .and. jtauz.eq.ktauz) cycle + ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) + dumvec=ikvec+ktau + dumvec=dumvec*dumvec + rik2=SUM(dumvec) + if(rik2.gt.abcthr)cycle + rr0ik=DSQRT(rik2)/r0ik + + dumvec=jkvec+ktau-jtau + dumvec=dumvec*dumvec + rjk2=SUM(dumvec) + if(rjk2.gt.abcthr)cycle + rr0jk=DSQRT(rjk2)/r0jk + + + geomean=(rr0ij*rr0ik*rr0jk)**(1./3.) + fdamp=1./(1.+6.*(sr9*geomean)**alp9) + tmp1 = (rij2+rjk2-rik2) + tmp2 = (rij2+rik2-rjk2) + tmp3 = (rik2+rjk2-rij2) + tmp4=rij2*rjk2*rik2 + ang=(0.375d0*tmp1*tmp2*tmp3/tmp4+1.0d0)/tmp4**1.5d0 + + eabc=eabc+c9*fdamp*ang/2.0 + ENDDO !ktauz + ENDDO !ktauy + ENDDO !ktaux + + ENDDO !jtauz + ENDDO !jtauy + ENDDO !jtaux + ENDDO !kat + ENDDO !iat + + +! And finally the self interaction iat=jat=kat all + + idum=0 + DO iat=1,n + jat=iat + kat=iat + ijvec=0.0d0 + ij=lin(iat,iat) + ik=ij + jk=ij + ikvec=ijvec + jkvec=ikvec + c9=-(cc6ab(ij)*cc6ab(ik)*cc6ab(jk)) + + r0ij=r0ab(iz(iat),iz(iat)) + r0ik=r0ij + r0jk=r0ij + do jtaux=-repv(1),repv(1) + repmin(1)=max(-repv(1),jtaux-repv(1)) + repmax(1)=min(repv(1),jtaux+repv(1)) + do jtauy=-repv(2),repv(2) + repmin(2)=max(-repv(2),jtauy-repv(2)) + repmax(2)=min(repv(2),jtauy+repv(2)) + do jtauz=-repv(3),repv(3) + repmin(3)=max(-repv(3),jtauz-repv(3)) + repmax(3)=min(repv(3),jtauz+repv(3)) + IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle + jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) + dumvec=jtau + dumvec=dumvec*dumvec + rij2=SUM(dumvec) + if(rij2.gt.abcthr)cycle + rr0ij=DSQRT(rij2)/r0ij + + do ktaux=repmin(1),repmax(1) + do ktauy=repmin(2),repmax(2) + do ktauz=repmin(3),repmax(3) + IF ((ktaux.eq.0) .and.( ktauy.eq.0) .and.( ktauz.eq.0))cycle !IF iat and kat are the same then cycle + IF ((ktaux.eq.jtaux) .and. (ktauy.eq.jtauy) + . .and. (ktauz.eq.jtauz)) cycle !If kat and jat are the same then cycle + +! every result * 1/6 becaues every triple is counted twice due to the two loops jtau and ktau going from -repv to repv -> *1/2 +! +!plus 1/3 becaues every triple is three times in each unitcell + ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) + dumvec=ktau + dumvec=dumvec*dumvec + rik2=SUM(dumvec) + if(rik2.gt.abcthr)cycle + rr0ik=DSQRT(rik2)/r0ik + + dumvec=jkvec+ktau-jtau + dumvec=dumvec*dumvec + rjk2=SUM(dumvec) + if(rjk2.gt.abcthr)cycle + rr0jk=DSQRT(rjk2)/r0jk + + + geomean=(rr0ij*rr0ik*rr0jk)**(1./3.) + fdamp=1./(1.+6.*(sr9*geomean)**alp9) + tmp1 = (rij2+rjk2-rik2) + tmp2 = (rij2+rik2-rjk2) + tmp3 = (rik2+rjk2-rij2) + tmp4=rij2*rjk2*rik2 + ang=(0.375d0*tmp1*tmp2*tmp3/tmp4+1.0d0)/tmp4**1.5d0 + + eabc=eabc+c9*fdamp*ang/6.0d0 + + ENDDO !ktauz + ENDDO !ktauy + ENDDO !ktaux + ENDDO !jtauz + ENDDO !jtauy + ENDDO !jtaux + + + ENDDO !iat + + END SUBROUTINE pbcthreebody + + integer function lin(i1,i2) + integer i1,i2,idum1,idum2 + idum1=max(i1,i2) + idum2=min(i1,i2) + lin=idum2+idum1*(idum1-1)/2 + return + end function lin + + subroutine get_dC6_dCNij(maxc,max_elem,c6ab,mxci,mxcj,cni,cnj, + . izi,izj,iat,jat,c6check,dc6i,dc6j) + + IMPLICIT NONE + include 'param' + integer maxc,max_elem + real*8 c6ab(max_elem,max_elem,maxc,maxc,3) + integer mxci,mxcj !mxc(iz(iat)) + real*8 cni,cnj,term + integer iat,jat,izi,izj + real*8 dc6i,dc6j,c6check + + + integer i,j,a,b + real*8 zaehler,nenner,dzaehler_i,dnenner_i,dzaehler_j,dnenner_j + real*8 expterm,cn_refi,cn_refj,c6ref,r + real*8 c6mem,r_save + + + + c6mem=-1.d99 + r_save=9999.0 + zaehler=0.0d0 + nenner=0.0d0 + + dzaehler_i=0.d0 + dnenner_i=0.d0 + dzaehler_j=0.d0 + dnenner_j=0.d0 + + + DO a=1,mxci + DO b=1,mxcj + c6ref=c6ab(izi,izj,a,b,1) + if (c6ref.gt.0) then +! c6mem=c6ref + cn_refi=c6ab(izi,izj,a,b,2) + cn_refj=c6ab(izi,izj,a,b,3) + r=(cn_refi-cni)*(cn_refi-cni)+(cn_refj-cnj)*(cn_refj-cnj) + if (r.lt.r_save) then + r_save=r + c6mem=c6ref + endif + expterm=exp(k3*r) + zaehler=zaehler+c6ref*expterm + nenner=nenner+expterm + expterm=expterm*2.d0*k3 + term=expterm*(cni-cn_refi) + dzaehler_i=dzaehler_i+c6ref*term + dnenner_i =dnenner_i + term + + term=expterm*(cnj-cn_refj) + dzaehler_j=dzaehler_j+c6ref*term + dnenner_j =dnenner_j + term + endif + ENDDO !b + ENDDO !a + + if (nenner.gt.1.0d-99) then + c6check=zaehler/nenner + dc6i=((dzaehler_i*nenner)-(dnenner_i*zaehler)) + . /(nenner*nenner) + dc6j=((dzaehler_j*nenner)-(dnenner_j*zaehler)) + . /(nenner*nenner) + else + c6check=c6mem + dc6i=0.0d0 + dc6j=0.0d0 + endif + end subroutine get_dC6_dCNij + + + subroutine pbcgdisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab, + . rcov,s6,s18,rs6,rs8,rs10,alp6,alp8,alp10,noabc, + . version,g,disp,stress,sigma,lat,rep_v,rep_cn, + . crit_vdw,crit_cn) + + implicit none + include 'param' + integer n,iz(*),max_elem,maxc,version,mxc(max_elem) + real*8 xyz(3,*),r0ab(max_elem,max_elem),r2r4(*) + real*8 c6ab(max_elem,max_elem,maxc,maxc,3) + real*8 g(3,*),s6,s18,rcov(max_elem) + real*8 rs6,rs8,rs10,alp10,alp8,alp6 + real*8 a1,a2 !BJ-parameters + real*8 bj_dmp6,bj_dmp8 ! precalculated dampingterms + logical noabc +c coversion factors + REAL*8, parameter ::autoang =0.52917726d0 + REAL*8, parameter ::autokcal=627.509541d0 + REAL*8, parameter ::autoev=27.211652d0 + + integer iat,jat,i,j,kat,my,ny,a,b,idum,tau2 + real*8 R0,C6,alp,R42,disp,x1,y1,z1,x2,y2,z2,rr,e6abc,fdum + real*8 dx,dy,dz,r2,r,r4,r6,r8,r10,r12,t6,t8,t10,damp1 + real*8 damp6,damp8,damp9,e6,e8,e10,e12,tmp1 + real*8 s10,s8,gC6(3),term,step,dispr,displ,r235,tmp2 + real*8 cn(n),gx1,gy1,gz1,gx2,gy2,gz2,rthr,testsum + real*8, DIMENSION(3,3) :: lat,stress,sigma,virialstress,lat_1 + real*8, DIMENSION(3,3) :: gC6_stress + integer, DIMENSION(3) :: rep_v,rep_cn + real*8 crit_vdw,crit_cn + integer taux,tauy,tauz + real*8, DIMENSION(3) :: tau,vec12,dxyz,dxyz0 + real*8,external ::volume + real*8 ::outpr(3,3) + real*8, DIMENSION(3,3):: outerprod + + real*8 rij(3),rik(3),rjk(3),r7,r9 + real*8 rik_dist,rjk_dist + real*8 drik,drjk + real*8 rcovij + real*8 dc6,c6chk !d(C6ij)/d(r_ij) + real*8 expterm,dcni + real*8, allocatable,dimension(:,:,:,:) :: drij !d(E)/d(r_ij) derivative wrt. dist. iat-jat + real*8, allocatable,dimension(:,:,:,:) :: dcn !dCN(iat)/d(r_ij) is equal to + real*8 dcnn + !dCN(jat)/d(r_ij) + real*8 :: dc6_rest + integer,external :: lin + real*8,external ::vectorsize + real*8 vec(3),vec2(3),dummy + real*8 dc6i(n) !dC6i(iat) saves dE_dsp/dCN(iat) + real*8 dc6ij(n,n) !dC6(iat,jat)/cCN(iat) in dc6ij(i,j) for ABC-grad + real*8 dc6_rest_sum(n*(n+1)/2) + integer linij,linik,linjk + real*8 abc(3,n) + + real*8 eabc + real*8 gabc(3,n),glatabc(3,3) !threebody gradient + real*8 sigma_abc(3,3) + real*8 labc,rabc + real*8 ,dimension(3) ::ijvec,ikvec,jkvec,jtau,ktau,dumvec + integer jtaux,jtauy,jtauz,ktaux,ktauy,ktauz,mtaux,mtauy,mtauz + integer,dimension(3) :: taumin,taumax + integer mat,linim,linjm,linkm + real*8 rij2,rik2,rjk2,c9,c6ij,c6ik,c6jk,geomean,geomean3 + real*8 rr0ij,rr0jk,rr0ik,dc6iji,dc6ijj + real*8 :: sr9=0.75d0 !inverse of 4/3 + real*8, parameter :: alp9=-16.0d0 + real*8,DIMENSION(n*(n+1)) ::c6save + real*8 abcthr,time1,time2,geomean2,r0av,dc9,dfdmp,dang,ang + integer,dimension(3) ::repv,repmin,repmax,repmin2,repmax2 + +c R^2 cut-off + rthr=crit_vdw + abcthr=crit_cn +! write(*,*)'abcthr:', abcthr**(1./1.) + sigma=0.0d0 + virialstress=0.0d0 + stress=0.0d0 + gabc=0.0d0 + glatabc=0.0d0 + +c testsum=0.0d0 + + if (version.eq.1) then +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! +! begin ZERO DAMPING GRADIENT +! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +c precompute for analytical part + call pbcncoord(n,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) + + + s8 =s18 + s10=s18 + allocate(drij(-rep_v(3):rep_v(3),-rep_v(2):rep_v(2), + . -rep_v(1):rep_v(1),n*(n+1)/2)) + + disp=0 + + drij=0.0d0 + dc6_rest=0.0d0 + dc6_rest_sum=0.0d0 + c6save=0.0d0 + kat=0 + dc6i=0.0d0 + + + do iat=1,n + call get_dC6_dCNij(maxc,max_elem,c6ab,mxc(iz(iat)), + . mxc(iz(iat)),cn(iat),cn(iat),iz(iat),iz(iat),iat,iat, + . c6,dc6iji,dc6ijj) + + c6save(lin(iat,iat))=c6 + dc6ij(iat,iat)=dc6iji + r0=r0ab(iz(iat),iz(iat)) + r42=r2r4(iz(iat))*r2r4(iz(iat)) + rcovij=rcov(iz(iat))+rcov(iz(iat)) + + + do taux=-rep_v(1),rep_v(1) + do tauy=-rep_v(2),rep_v(2) + do tauz=-rep_v(3),rep_v(3) + tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) + + +!first dE/d(tau) saved in drij(i,i,counter) + rij=tau + r2=sum(rij*rij) +! if (r2.gt.rthr) cycle + + if (r2.gt.0.1.and.r2.lt.rthr) then + + + r=dsqrt(r2) + r6=r2*r2*r2 + r7=r6*r + r8=r6*r2 + r9=r8*r + +! +! Calculates damping functions: +C DGAS Edit + t6 = (r/(rs6*R0))**(-alp6) + damp6 =1.d0/( 1.d0+6.d0*t6 ) + t8 = (r/(rs8*R0))**(-alp8) + damp8 =1.d0/( 1.d0+6.d0*t8 ) + + drij(tauz,tauy,taux,lin(iat,iat))=drij(tauz,tauy,taux,lin(iat, + . iat)) + . +(-s6*(6.0/(r7)*C6*damp6) ! d(r^(-6))/d(tau) + . -s8*(24.0/(r9)*C6*r42*damp8))*0.5d0 + + + drij(tauz,tauy,taux,lin(iat,iat))=drij(tauz,tauy,taux,lin(iat, + . iat)) + . +(s6*C6/r7*6.d0*alp6*t6*damp6*damp6 !d(f_dmp)/d(tau) + . +s8*C6*r42/r9*18.d0*alp8*t8*damp8*damp8)*0.5d0 + +! +! in dC6_rest all terms BUT C6-term is saved for the kat-loop +! + dc6_rest= + . (s6/r6*damp6+3.d0*s8*r42/r8*damp8)*0.50d0 + + + disp=disp-dc6_rest*c6 ! calculate E_disp for sanity check + + dc6i(iat)=dc6i(iat)+dc6_rest*(dc6iji+dc6ijj) +! if (r2.lt.crit_cn) + dc6_rest_sum(lin(iat,iat))=dc6_rest_sum(lin(iat,iat))+dc6_rest + + + else !r2 < 0.1>rthr + drij(tauz,tauy,taux,lin(iat,iat))=0.0d0 + endif + + + ENDDO !tauz + ENDDO !tauy + ENDDO !taux + +!!!!!!!!!!!!!!!!!!!!!!!!!! +! B E G I N jat L O O P +!!!!!!!!!!!!!!!!!!!!!!!!!! + do jat=1,iat-1 +! +! get_dC6_dCNij calculates the derivative dC6(iat,jat)/dCN(iat) and +! dC6(iat,jat)/dCN(jat). these are saved in dC6ij for the kat loop +! + call get_dC6_dCNij(maxc,max_elem,c6ab,mxc(iz(iat)), + . mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, + . c6,dc6iji,dc6ijj) + + r0=r0ab(iz(jat),iz(iat)) + r42=r2r4(iz(iat))*r2r4(iz(jat)) + rcovij=rcov(iz(iat))+rcov(iz(jat)) + linij=lin(iat,jat) + + dc6ij(iat,jat)=dc6iji + dc6ij(jat,iat)=dc6ijj + c6save(linij)=c6 + do taux=-rep_v(1),rep_v(1) + do tauy=-rep_v(2),rep_v(2) + do tauz=-rep_v(3),rep_v(3) + tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) + + + rij=xyz(:,jat)-xyz(:,iat)+tau + r2=sum(rij*rij) + if (r2.gt.rthr) cycle + + + r=dsqrt(r2) + r6=r2*r2*r2 + r7=r6*r + r8=r6*r2 + r9=r8*r + +! +! Calculates damping functions: + t6 = (r/(rs6*R0))**(-alp6) + damp6 =1.d0/( 1.d0+6.d0*t6 ) + t8 = (r/(rs8*R0))**(-alp8) + damp8 =1.d0/( 1.d0+6.d0*t8 ) + + drij(tauz,tauy,taux,linij)=drij(tauz,tauy,taux, + . linij) + . -s6*(6.0/(r7)*C6*damp6) ! d(r^(-6))/d(r_ij) + . -s8*(24.0/(r9)*C6*r42*damp8) + + drij(tauz,tauy,taux,linij)=drij(tauz,tauy,taux, + . linij) + . +s6*C6/r7*6.d0*alp6*t6*damp6*damp6 !d(f_dmp)/d(r_ij) + . +s8*C6*r42/r9*18.d0*alp8*t8*damp8*damp8 + +! +! in dC6_rest all terms BUT C6-term is saved for the kat-loop +! + dc6_rest= + . (s6/r6*damp6+3.d0*s8*r42/r8*damp8) + + + disp=disp-dc6_rest*c6 ! calculate E_disp for sanity check + + dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji + dc6i(jat)=dc6i(jat)+dc6_rest*dc6ijj +! if (r2.lt.crit_cn) + dc6_rest_sum(linij)=dc6_rest_sum(linij) + . +dc6_rest + + + enddo !tauz + enddo !tauy + enddo !taux + + enddo !jat + + enddo !iat + + elseif (version.eq.2) then + + + +!!!!!!!!!!!!!!!!!!!!!!! +! NOW THE BJ Gradient ! +!!!!!!!!!!!!!!!!!!!!!!! + + + call pbcncoord(n,rcov,iz,xyz,cn,lat,rep_cn,crit_cn) + + a1 =rs6 + a2 =rs8 + s8 =s18 + + allocate(drij(-rep_v(3):rep_v(3),-rep_v(2):rep_v(2), + . -rep_v(1):rep_v(1),n*(n+1)/2)) + disp=0 + drij=0.0d0 + dc6_rest=0.0d0 + dc6_rest_sum=0.0d0 + kat=0 + dc6i=0.0d0 + + do iat=1,n + call get_dC6_dCNij(maxc,max_elem,c6ab,mxc(iz(iat)), + . mxc(iz(iat)),cn(iat),cn(iat),iz(iat),iz(iat),iat,iat, + . c6,dc6iji,dc6ijj) + + dc6ij(iat,iat)=dc6iji + c6save(lin(iat,iat))=c6 + r42=r2r4(iz(iat))*r2r4(iz(iat)) + rcovij=rcov(iz(iat))+rcov(iz(iat)) + + R0=a1*sqrt(3.0d0*r42)+a2 + + do taux=-rep_v(1),rep_v(1) + do tauy=-rep_v(2),rep_v(2) + do tauz=-rep_v(3),rep_v(3) + tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) + +!first dE/d(tau) saved in drij(i,i,counter) + rij=tau + r2=sum(rij*rij) +! if (r2.gt.rthr) cycle + +! if (r2.gt.0.1) then + if (r2.gt.0.1.and.r2.lt.rthr) then +! +! get_dC6_dCNij calculates the derivative dC6(iat,jat)/dCN(iat) and +! dC6(iat,jat)/dCN(jat). these are saved in dC6ij for the kat loop +! + r=dsqrt(r2) + r4=r2*r2 + r6=r4*r2 + r7=r6*r + r8=r6*r2 + r9=r8*r + +! +! Calculates damping functions: + + t6=(r6+R0**6) + t8=(r8+R0**8) + + drij(tauz,tauy,taux,lin(iat,iat))=drij(tauz,tauy,taux,lin(iat, + . iat)) + . -s6*C6*6.0d0*r4*r/(t6*t6)*0.5d0 ! d(1/(r^(6)+R0^6)/d(r) + . -s8*C6*24.0d0*r42*r7/(t8*t8)*0.5d0 + + +! +! in dC6_rest all terms BUT C6-term is saved for the kat-loop +! + dc6_rest= + . (s6/t6+3.d0*s8*r42/t8)*0.50d0 + + + disp=disp-dc6_rest*c6 ! calculate E_disp for sanity check + + dc6i(iat)=dc6i(iat)+dc6_rest*(dc6iji+dc6ijj) + !if(iat.eq.29)then + !endif + +! if (r2.lt.crit_cn) + dc6_rest_sum(lin(iat,iat))=dc6_rest_sum(lin(iat,iat))+ + . dc6_rest + + + else !r2 < 0.1>rthr + drij(tauz,tauy,taux,lin(iat,iat))=0.0d0 + endif + + + ENDDO !tauz + ENDDO !tauy + ENDDO !taux + +!!!!!!!!!!!!!!!!!!!!!!!!!! +! B E G I N jat L O O P +!!!!!!!!!!!!!!!!!!!!!!!!!! + do jat=1,iat-1 +! +! get_dC6_dCNij calculates the derivative dC6(iat,jat)/dCN(iat) and +! dC6(iat,jat)/dCN(jat). these are saved in dC6ij for the kat loop +! + call get_dC6_dCNij(maxc,max_elem,c6ab,mxc(iz(iat)), + . mxc(iz(jat)),cn(iat),cn(jat),iz(iat),iz(jat),iat,jat, + . c6,dc6iji,dc6ijj) + + r42=r2r4(iz(iat))*r2r4(iz(jat)) + rcovij=rcov(iz(iat))+rcov(iz(jat)) + + R0=a1*dsqrt(3.0d0*r42)+a2 + + linij=lin(iat,jat) + dc6ij(iat,jat)=dc6iji + dc6ij(jat,iat)=dc6ijj + c6save(linij)=c6 + do taux=-rep_v(1),rep_v(1) + do tauy=-rep_v(2),rep_v(2) + do tauz=-rep_v(3),rep_v(3) + tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) + + + rij=xyz(:,jat)-xyz(:,iat)+tau + r2=sum(rij*rij) + if (r2.gt.rthr) cycle + + + r=dsqrt(r2) + r4=r2*r2 + r6=r4*r2 + r7=r6*r + r8=r6*r2 + r9=r8*r + +! +! Calculates damping functions: + t6=(r6+R0**6) + t8=(r8+R0**8) + + + drij(tauz,tauy,taux,linij)=drij(tauz,tauy,taux, + . linij) + . -s6*C6*6.0d0*r4*r/(t6*t6) + . -s8*C6*24.0d0*r42*r7/(t8*t8) + +! +! in dC6_rest all terms BUT C6-term is saved for the kat-loop +! + dc6_rest= + . (s6/t6+3.d0*s8*r42/t8) + + + disp=disp-dc6_rest*c6 ! calculate E_disp for sanity check + + dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji + dc6i(jat)=dc6i(jat)+dc6_rest*dc6ijj +! if (r2.lt.crit_cn) + dc6_rest_sum(lin(iat,jat))=dc6_rest_sum(linij) + . +dc6_rest + + + enddo !tauz + enddo !tauy + enddo !taux + + enddo !jat + + enddo !iat + + endif ! version=1 or 2 + + +! +!!!!!!!!!!!!!!!!!!!!!!! +!! BEGIN Threebody gradient +!!!!!!!!!!!!!!!!!!!!!!! + if (.not.noabc) then + +! write(*,*)'!!!!!!!!!! THREEBODY GRADIENT !!!!!!!!!!' + sr9=0.75d0 + eabc=0.0d0 + abcthr=crit_cn + repv=rep_cn +! write(*,*)'thr:',sqrt(abcthr) + + + do iat=3,n + do jat=2,iat-1 + linij=lin(iat,jat) + ijvec=xyz(:,jat)-xyz(:,iat) + + c6ij=c6save(linij) + do kat=1,jat-1 + linik=lin(iat,kat) + linjk=lin(jat,kat) + ikvec=xyz(:,kat)-xyz(:,iat) + jkvec=xyz(:,kat)-xyz(:,jat) + + c6ik=c6save(linik) + c6jk=c6save(linjk) + c9=-1.0d0*dsqrt(c6ij*c6ik*c6jk) + + do jtaux=-rep_cn(1),rep_cn(1) + repmin(1)=max(-rep_cn(1),jtaux-rep_cn(1)) + repmax(1)=min(rep_cn(1),jtaux+rep_cn(1)) + do jtauy=-rep_cn(2),rep_cn(2) + repmin(2)=max(-rep_cn(2),jtauy-rep_cn(2)) + repmax(2)=min(rep_cn(2),jtauy+rep_cn(2)) + do jtauz=-rep_cn(3),rep_cn(3) + repmin(3)=max(-rep_cn(3),jtauz-rep_cn(3)) + repmax(3)=min(rep_cn(3),jtauz+rep_cn(3)) + jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) + rij2=SUM((ijvec+jtau)*(ijvec+jtau)) + if(rij2.gt.abcthr)cycle + + rr0ij=DSQRT(rij2)/r0ab(iz(iat),iz(jat)) + + + do ktaux=repmin(1),repmax(1) + do ktauy=repmin(2),repmax(2) + do ktauz=repmin(3),repmax(3) + ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) + rik2=SUM((ikvec+ktau)*(ikvec+ktau)) + if(rik2.gt.abcthr)cycle + + dumvec=jkvec+ktau-jtau + rjk2=SUM(dumvec*dumvec) + if(rjk2.gt.abcthr)cycle + rr0ik=dsqrt(rik2)/r0ab(iz(iat),iz(kat)) + rr0jk=dsqrt(rjk2)/r0ab(iz(jat),iz(kat)) + geomean2=(rij2*rjk2*rik2) +! first calculate the three components for the energy calculation fdmp +! and ang + r0av=(rr0ij*rr0ik*rr0jk)**(1.0d0/3.0d0) + damp9=1./(1.+6.*(sr9*r0av)**alp9) !alp9 is already saved with "-" + + geomean=dsqrt(geomean2) + geomean3=geomean*geomean2 + ang=0.375d0*(rij2+rjk2-rik2)*(rij2-rjk2+rik2) + . *(-rij2+rjk2+rik2)/(geomean3*geomean2) + . +1.0d0/(geomean3) + + dc6_rest=ang*damp9 + eabc=eabc+dc6_rest*c9 +! +!start calculating the gradient components dfdmp, dang and dc9 + +!dfdmp is the same for all three distances + dfdmp=2.d0*alp9*(0.75d0*r0av)**(alp9)*damp9*damp9 + +!start calculating the derivatives of each part w.r.t. r_ij + r=dsqrt(rij2) + + + dang=-0.375d0*(rij2**3+rij2**2*(rjk2+rik2) + . +rij2*(3.0d0*rjk2**2+2.0*rjk2*rik2+3.0*rik2**2) + . -5.0*(rjk2-rik2)**2*(rjk2+rik2)) + . /(r*geomean3*geomean2) + + tmp1=-dang*c9*damp9+dfdmp/r*c9*ang + drij(jtauz,jtauy,jtaux,linij)= + . drij(jtauz,jtauy,jtaux,linij)-tmp1 + +!start calculating the derivatives of each part w.r.t. r_ik + + r=dsqrt(rik2) + + + dang=-0.375d0*(rik2**3+rik2**2*(rjk2+rij2) + . +rik2*(3.0d0*rjk2**2+2.0*rjk2*rij2+3.0*rij2**2) + . -5.0*(rjk2-rij2)**2*(rjk2+rij2)) + . /(r*geomean3*geomean2) + + tmp1=-dang*c9*damp9+dfdmp/r*c9*ang +! tmp1=-dc9 + drij(ktauz,ktauy,ktaux,linik)= + . drij(ktauz,ktauy,ktaux,linik)-tmp1 + +! +!start calculating the derivatives of each part w.r.t. r_jk + + r=dsqrt(rjk2) + + dang=-0.375d0*(rjk2**3+rjk2**2*(rik2+rij2) + . +rjk2*(3.0d0*rik2**2+2.0*rik2*rij2+3.0*rij2**2) + . -5.0*(rik2-rij2)**2*(rik2+rij2)) + . /(r*geomean3*geomean2) + + tmp1=-dang*c9*damp9+dfdmp/r*c9*ang + drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)= + . drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)-tmp1 + +!calculating the CN derivative dE_disp(ijk)/dCN(i) + + dc9=dc6ij(iat,jat)/c6ij+dc6ij(iat,kat)/c6ik + dc9=0.5d0*c9*dc9 + dc6i(iat)=dc6i(iat)+dc6_rest*dc9 + + dc9=dc6ij(jat,iat)/c6ij+dc6ij(jat,kat)/c6jk + dc9=0.5d0*c9*dc9 + dc6i(jat)=dc6i(jat)+dc6_rest*dc9 + + dc9=dc6ij(kat,iat)/c6ik+dc6ij(kat,jat)/c6jk + dc9=0.5d0*c9*dc9 + dc6i(kat)=dc6i(kat)+dc6_rest*dc9 + + + enddo !ktauz + enddo !ktauy + enddo !ktauz + enddo !jtauz + enddo !jtauy + enddo !jtaux + enddo !kat + enddo !jat + enddo !iat + +! Now the interaction with jat=iat of the triples iat,iat,kat + DO iat=2,n + jat=iat + linij=lin(iat,jat) + ijvec=0.0d0 + + c6ij=c6save(linij) + DO kat=1,iat-1 + linjk=lin(jat,kat) + linik=linjk + + c6ik=c6save(linik) + c6jk=c6ik + ikvec=xyz(:,kat)-xyz(:,iat) + jkvec=ikvec + c9=-dsqrt(c6ij*c6ik*c6jk) + do jtaux=-repv(1),repv(1) + repmin(1)=max(-repv(1),jtaux-repv(1)) + repmax(1)=min(repv(1),jtaux+repv(1)) + do jtauy=-repv(2),repv(2) + repmin(2)=max(-repv(2),jtauy-repv(2)) + repmax(2)=min(repv(2),jtauy+repv(2)) + do jtauz=-repv(3),repv(3) + repmin(3)=max(-repv(3),jtauz-repv(3)) + repmax(3)=min(repv(3),jtauz+repv(3)) + IF (jtaux.eq.0 .and. jtauy.eq.0 .and. jtauz.eq.0) cycle + jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) + dumvec=jtau + rij2=SUM(dumvec*dumvec) + if(rij2.gt.abcthr)cycle + + rr0ij=DSQRT(rij2)/r0ab(iz(iat),iz(jat)) + + do ktaux=repmin(1),repmax(1) + do ktauy=repmin(2),repmax(2) + do ktauz=repmin(3),repmax(3) +! every result * 0.5 + + ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) + dumvec=ikvec+ktau + dumvec=dumvec*dumvec + rik2=SUM(dumvec) + if(rik2.gt.abcthr)cycle + + dumvec=jkvec+ktau-jtau + dumvec=dumvec*dumvec + rjk2=SUM(dumvec) + if(rjk2.gt.abcthr)cycle + rr0ik=DSQRT(rik2)/r0ab(iz(iat),iz(kat)) + rr0jk=DSQRT(rjk2)/r0ab(iz(jat),iz(kat)) + + + geomean2=(rij2*rjk2*rik2) + r0av=(rr0ij*rr0ik*rr0jk)**(1.0d0/3.0d0) + damp9=1./(1.+6.*(sr9*r0av)**alp9) !alp9 is already saved with "-" + + geomean=dsqrt(geomean2) + geomean3=geomean*geomean2 + ang=0.375d0*(rij2+rjk2-rik2)*(rij2-rjk2+rik2) + . *(-rij2+rjk2+rik2)/(geomean3*geomean2) + . +1.0d0/(geomean3) + + + dc6_rest=ang*damp9/2.0d0 !factor 1/2 for doublecounting + eabc=eabc+dc6_rest*c9 + +! iat=jat + dfdmp=2.d0*alp9*(0.75d0*r0av)**(alp9)*damp9*damp9 + +!start calculating the derivatives of each part w.r.t. r_ij + r=dsqrt(rij2) + + dang=-0.375d0*(rij2**3+rij2**2*(rjk2+rik2) + . +rij2*(3.0d0*rjk2**2+2.0*rjk2*rik2+3.0*rik2**2) + . -5.0*(rjk2-rik2)**2*(rjk2+rik2)) + . /(r*geomean3*geomean2) + + tmp1=-dang*c9*damp9+dfdmp/r*c9*ang + drij(jtauz,jtauy,jtaux,linij)= + . drij(jtauz,jtauy,jtaux,linij)-tmp1/2.0 + +!start calculating the derivatives of each part w.r.t. r_ik + r=dsqrt(rik2) + + + dang=-0.375d0*(rik2**3+rik2**2*(rjk2+rij2) + . +rik2*(3.0d0*rjk2**2+2.0*rjk2*rij2+3.0*rij2**2) + . -5.0*(rjk2-rij2)**2*(rjk2+rij2)) + . /(r*geomean3*geomean2) + + tmp1=-dang*c9*damp9+dfdmp/r*c9*ang + drij(ktauz,ktauy,ktaux,linik)= + . drij(ktauz,ktauy,ktaux,linik)-tmp1/2.0 +! +!start calculating the derivatives of each part w.r.t. r_ik + r=dsqrt(rjk2) + + dang=-0.375d0*(rjk2**3+rjk2**2*(rik2+rij2) + . +rjk2*(3.0d0*rik2**2+2.0*rik2*rij2+3.0*rij2**2) + . -5.0*(rik2-rij2)**2*(rik2+rij2)) + . /(r*geomean3*geomean2) + + tmp1=-dang*c9*damp9+dfdmp/r*c9*ang + + drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)= + . drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)-tmp1/2.0 + + dc9=dc6ij(iat,jat)/c6ij+dc6ij(iat,kat)/c6ik + dc9=0.5d0*c9*dc9 + dc6i(iat)=dc6i(iat)+dc6_rest*dc9 + + dc9=dc6ij(jat,iat)/c6ij+dc6ij(jat,kat)/c6jk + dc9=0.5d0*c9*dc9 + dc6i(jat)=dc6i(jat)+dc6_rest*dc9 + + dc9=dc6ij(kat,iat)/c6ik+dc6ij(kat,jat)/c6jk + dc9=0.5d0*c9*dc9 + dc6i(kat)=dc6i(kat)+dc6_rest*dc9 + + + + + ENDDO !ktauz + ENDDO !ktauy + ENDDO !ktaux + + ENDDO !jtauz + ENDDO !jtauy + ENDDO !jtaux + ENDDO !kat + ENDDO !iat + ! And now kat=jat, but cycling throug all imagecells without jtau=ktau. and jat>iat going though all cells (iat,jat,jat) + ! But this counts only 1/2 + + DO iat=2,n + DO jat=1,iat-1 + kat=jat + linij=lin(iat,jat) + linjk=lin(jat,kat) + linik=linij + + c6ij=c6save(linij) + c6ik=c6ij + + c6jk=c6save(linjk) + ikvec=xyz(:,kat)-xyz(:,iat) + ijvec=ikvec + jkvec=0.0d0 + + c9=-1.0d0*dsqrt(c6ij*c6ik*c6jk) + do jtaux=-repv(1),repv(1) + repmin(1)=max(-repv(1),jtaux-repv(1)) + repmax(1)=min(repv(1),jtaux+repv(1)) + do jtauy=-repv(2),repv(2) + repmin(2)=max(-repv(2),jtauy-repv(2)) + repmax(2)=min(repv(2),jtauy+repv(2)) + do jtauz=-repv(3),repv(3) + repmin(3)=max(-repv(3),jtauz-repv(3)) + repmax(3)=min(repv(3),jtauz+repv(3)) + + jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) + dumvec=ijvec+jtau + dumvec=dumvec*dumvec + rij2=SUM(dumvec) + if(rij2.gt.abcthr)cycle + + rr0ij=SQRT(rij2)/r0ab(iz(iat),iz(jat)) + + do ktaux=repmin(1),repmax(1) + do ktauy=repmin(2),repmax(2) + do ktauz=repmin(3),repmax(3) +! every result * 0.5 + IF (jtaux.eq.ktaux .and. jtauy.eq.ktauy + . .and. jtauz.eq.ktauz) cycle + ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) + dumvec=ikvec+ktau + dumvec=dumvec*dumvec + rik2=SUM(dumvec) + if(rik2.gt.abcthr)cycle + rr0ik=SQRT(rik2)/r0ab(iz(iat),iz(kat)) + + dumvec=jkvec+ktau-jtau + dumvec=dumvec*dumvec + rjk2=SUM(dumvec) + if(rjk2.gt.abcthr)cycle + rr0jk=SQRT(rjk2)/r0ab(iz(jat),iz(kat)) + +! if (rij*rjk*rik.gt.abcthr)cycle + + geomean2=(rij2*rjk2*rik2) + r0av=(rr0ij*rr0ik*rr0jk)**(1.0d0/3.0d0) + damp9=1./(1.+6.d0*(sr9*r0av)**alp9) !alp9 is already saved with "-" + + geomean=dsqrt(geomean2) + geomean3=geomean*geomean2 + ang=0.375d0*(rij2+rjk2-rik2)*(rij2-rjk2+rik2) + . *(-rij2+rjk2+rik2)/(geomean2*geomean3) + . +1.0d0/(geomean3) + dc6_rest=ang*damp9/2.0d0 !factor 1/2 for doublecounting + eabc=eabc+dc6_rest*c9 + + +! jat=kat + dfdmp=2.d0*alp9*(0.75d0*r0av)**(alp9)*damp9*damp9 +!start calculating the derivatives of each part w.r.t. r_ij + r=dsqrt(rij2) + + dang=-0.375d0*(rij2**3+rij2**2*(rjk2+rik2) + . +rij2*(3.0d0*rjk2**2+2.0d0*rjk2*rik2+3.0d0*rik2**2) + . -5.0d0*(rjk2-rik2)**2*(rjk2+rik2)) + . /(r*geomean3*geomean2) + + tmp1=-dang*c9*damp9+dfdmp/r*c9*ang + drij(jtauz,jtauy,jtaux,linij)= + . drij(jtauz,jtauy,jtaux,linij)-tmp1/2.0d0 + +!start calculating the derivatives of each part w.r.t. r_ik + r=dsqrt(rik2) + + + dang=-0.375d0*(rik2**3+rik2**2*(rjk2+rij2) + . +rik2*(3.0d0*rjk2**2+2.0*rjk2*rij2+3.0*rij2**2) + . -5.0*(rjk2-rij2)**2*(rjk2+rij2)) + . /(r*geomean3*geomean2) + + tmp1=-dang*c9*damp9+dfdmp/r*c9*ang +! tmp1=-dc9 + drij(ktauz,ktauy,ktaux,linik)= + . drij(ktauz,ktauy,ktaux,linik)-tmp1/2.0d0 +! +!start calculating the derivatives of each part w.r.t. r_jk + r=dsqrt(rjk2) + + dang=-0.375d0*(rjk2**3+rjk2**2*(rik2+rij2) + . +rjk2*(3.0d0*rik2**2+2.0*rik2*rij2+3.0*rij2**2) + . -5.0d0*(rik2-rij2)**2*(rik2+rij2)) + . /(r*geomean3*geomean2) + + tmp1=-dang*c9*damp9+dfdmp/r*c9*ang + drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)= + . drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)-tmp1/2.0d0 + +!calculating the CN derivative dE_disp(ijk)/dCN(i) + + dc9=dc6ij(iat,jat)/c6ij+dc6ij(iat,kat)/c6ik + dc9=0.5d0*c9*dc9 + dc6i(iat)=dc6i(iat)+dc6_rest*dc9 + + dc9=dc6ij(jat,iat)/c6ij+dc6ij(jat,kat)/c6jk + dc9=0.5d0*c9*dc9 + dc6i(jat)=dc6i(jat)+dc6_rest*dc9 + + dc9=dc6ij(kat,iat)/c6ik+dc6ij(kat,jat)/c6jk + dc9=0.5d0*c9*dc9 + dc6i(kat)=dc6i(kat)+dc6_rest*dc9 + + + + + ENDDO !ktauz + ENDDO !ktauy + ENDDO !ktaux + + ENDDO !jtauz + ENDDO !jtauy + ENDDO !jtaux + ENDDO !kat + ENDDO !iat + + +! And finally the self interaction iat=jat=kat all + + idum=0 + DO iat=1,n + jat=iat + kat=iat + ijvec=0.0d0 + linij=lin(iat,jat) + linik=lin(iat,kat) + linjk=lin(jat,kat) + ikvec=ijvec + jkvec=ikvec + c6ij=c6save(linij) + c6ik=c6ij + c6jk=c6ij + c9=-(DSQRT(c6ij*c6ij*c6ij)) + + do jtaux=-repv(1),repv(1) + repmin(1)=max(-repv(1),jtaux-repv(1)) + repmax(1)=min(repv(1),jtaux+repv(1)) + do jtauy=-repv(2),repv(2) + repmin(2)=max(-repv(2),jtauy-repv(2)) + repmax(2)=min(repv(2),jtauy+repv(2)) + do jtauz=-repv(3),repv(3) + repmin(3)=max(-repv(3),jtauz-repv(3)) + repmax(3)=min(repv(3),jtauz+repv(3)) + IF ((jtaux.eq.0) .and.(jtauy.eq.0) .and.(jtauz.eq.0))cycle !IF iat and jat are the same then cycle + jtau=jtaux*lat(:,1)+jtauy*lat(:,2)+jtauz*lat(:,3) + dumvec=jtau + dumvec=dumvec*dumvec + rij2=SUM(dumvec) + if(rij2.gt.abcthr)cycle + rr0ij=SQRT(rij2)/r0ab(iz(iat),iz(jat)) + + do ktaux=repmin(1),repmax(1) + do ktauy=repmin(2),repmax(2) + do ktauz=repmin(3),repmax(3) + IF ((ktaux.eq.0) .and.( ktauy.eq.0) .and.( ktauz.eq.0))cycle !IF iat and kat are the same then cycle + IF ((ktaux.eq.jtaux) .and. (ktauy.eq.jtauy) + . .and. (ktauz.eq.jtauz)) cycle !If kat and jat are the same then cycle + +! every result * 1/6 becaues every triple is counted twice due to the two loops jtau and ktau going from -repv to repv -> *1/2 +! +!plus 1/3 becaues every triple is three times in each unitcell + ktau=ktaux*lat(:,1)+ktauy*lat(:,2)+ktauz*lat(:,3) + dumvec=ktau + dumvec=dumvec*dumvec + rik2=SUM(dumvec) + if(rik2.gt.abcthr)cycle + rr0ik=SQRT(rik2)/r0ab(iz(iat),iz(kat)) + + dumvec=jkvec+ktau-jtau + dumvec=dumvec*dumvec + rjk2=SUM(dumvec) + if(rjk2.gt.abcthr)cycle + rr0jk=SQRT(rjk2)/r0ab(iz(jat),iz(kat)) + + geomean2=(rij2*rjk2*rik2) + r0av=(rr0ij*rr0ik*rr0jk)**(1.0d0/3.0d0) + damp9=1./(1.+6.*(sr9*r0av)**alp9) !alp9 is already saved with "-" + + geomean=dsqrt(geomean2) + geomean3=geomean*geomean2 + ang=0.375d0*(rij2+rjk2-rik2)*(rij2-rjk2+rik2) + . *(-rij2+rjk2+rik2)/(geomean2*geomean3) + . +1.0d0/(geomean3) + dc6_rest=ang*damp9/6.0d0 + eabc=eabc+c9*dc6_rest + +! iat=jat=kat + dfdmp=2.d0*alp9*(0.75d0*r0av)**(alp9)*damp9*damp9 +!start calculating the derivatives of each part w.r.t. r_ij + + r=dsqrt(rij2) + dang=-0.375d0*(rij2**3+rij2**2*(rjk2+rik2) + . +rij2*(3.0d0*rjk2**2+2.0*rjk2*rik2+3.0*rik2**2) + . -5.0*(rjk2-rik2)**2*(rjk2+rik2)) + . /(r*geomean3*geomean2) + + + tmp1=-dang*c9*damp9+dfdmp/r*c9*ang + drij(jtauz,jtauy,jtaux,linij)= + . drij(jtauz,jtauy,jtaux,linij)-tmp1/6.0d0 + +!start calculating the derivatives of each part w.r.t. r_ik + + r=dsqrt(rik2) + + dang=-0.375d0*(rik2**3+rik2**2*(rjk2+rij2) + . +rik2*(3.0d0*rjk2**2+2.0*rjk2*rij2+3.0*rij2**2) + . -5.0*(rjk2-rij2)**2*(rjk2+rij2)) + . /(r*geomean3*geomean2) + + tmp1=-dang*c9*damp9+dfdmp/r*c9*ang + drij(ktauz,ktauy,ktaux,linik)= + . drij(ktauz,ktauy,ktaux,linik)-tmp1/6.0d0 +! +!start calculating the derivatives of each part w.r.t. r_jk + + r=dsqrt(rjk2) + dang=-0.375d0*(rjk2**3+rjk2**2*(rik2+rij2) + . +rjk2*(3.0d0*rik2**2+2.0*rik2*rij2+3.0*rij2**2) + . -5.0*(rik2-rij2)**2*(rik2+rij2)) + . /(r*geomean3*geomean2) + + tmp1=-dang*c9*damp9+dfdmp/r*c9*ang + drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)= + . drij(ktauz-jtauz,ktauy-jtauy,ktaux-jtaux,linjk)-tmp1/6.0d0 + + +!calculating the CN derivative dE_disp(ijk)/dCN(i) + + dc9=dc6ij(iat,jat)/c6ij+dc6ij(iat,kat)/c6ik + dc9=0.5d0*c9*dc9 + dc6i(iat)=dc6i(iat)+dc6_rest*dc9 + + dc9=dc6ij(jat,iat)/c6ij+dc6ij(jat,kat)/c6jk + dc9=0.5d0*c9*dc9 + dc6i(jat)=dc6i(jat)+dc6_rest*dc9 + + dc9=dc6ij(kat,iat)/c6ik+dc6ij(kat,jat)/c6jk + dc9=0.5d0*c9*dc9 + dc6i(kat)=dc6i(kat)+dc6_rest*dc9 + + + + + + ENDDO !ktauz + ENDDO !ktauy + ENDDO !ktaux + ENDDO !jtauz + ENDDO !jtauy + ENDDO !jtaux + + + ENDDO !iat + + + + +! write(*,*)' eabc(gdisp): ',eabc +! write(*,'('' time(abc) '',f6.1)')time2-time1 + disp=disp-eabc ! cbannwarth: the minus is correct here, because the angular term is calculated with 0.375d0 instead of -0.375d0 (c.f., non-periodic code) +! write(*,*)'gdisp:',disp + endif !.not.noabc + + + + sigma_abc=0.0d0 + sigma=0.0d0 + +! After calculating all derivatives dE/dr_ij w.r.t. distances, +! the grad w.r.t. the coordinates is calculated dE/dr_ij * dr_ij/dxyz_i + do iat=2,n + do jat=1,iat-1 + linij=lin(iat,jat) +! write(*,'(3E17.6,XX,2I2)'),drij(0,0,-1:1,lin(iat,jat)),iat,jat + rcovij=rcov(iz(iat))+rcov(iz(jat)) + do taux=-rep_v(1),rep_v(1) + do tauy=-rep_v(2),rep_v(2) + do tauz=-rep_v(3),rep_v(3) + tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) + + rij=xyz(:,jat)-xyz(:,iat)+tau + r2=sum(rij*rij) + if (r2.gt.rthr.or.r2.lt.0.5) cycle + r=dsqrt(r2) + + if (r2.lt.crit_cn) then + expterm=exp(-k1*(rcovij/r-1.d0)) + dcnn=-k1*rcovij*expterm/ + . (r2*(expterm+1.d0)*(expterm+1.d0)) + else + dcnn=0.0d0 + endif + x1=drij(tauz,tauy,taux,linij)+dcnn*(dc6i(iat)+dc6i(jat)) + + vec=x1*rij/r + g(:,iat)=g(:,iat)+vec + g(:,jat)=g(:,jat)-vec + do i=1,3 + do j=1,3 + sigma(j,i)=sigma(j,i)+vec(j)*rij(i) + enddo !j + enddo !i + + + + enddo !tauz + enddo !tauy + enddo !taux + enddo !jat + enddo !iat + + do iat=1,n + rcovij=rcov(iz(iat))+rcov(iz(iat)) + do taux=-rep_v(1),rep_v(1) + do tauy=-rep_v(2),rep_v(2) + do tauz=-rep_v(3),rep_v(3) + if (taux.eq.0.and.tauy.eq.0.and.tauz.eq.0) cycle + + tau=taux*lat(:,1)+tauy*lat(:,2)+tauz*lat(:,3) + r2=(sum(tau*tau)) + r=dsqrt(r2) + if (r2.lt.crit_cn) then + expterm=exp(-k1*(rcovij/r-1.d0)) + dcnn=-k1*rcovij*expterm/ + . (r2*(expterm+1.d0)*(expterm+1.d0)) + else + dcnn=0.0d0 + endif + x1=drij(tauz,tauy,taux,lin(iat,iat))+dcnn*dc6i(iat) + vec=x1*tau/r + vec2(1)=taux + vec2(2)=tauy + vec2(3)=tauz + do i=1,3 + do j=1,3 + sigma(j,i)=sigma(j,i)+vec(j)*tau(i) + enddo !j + enddo !i + + + enddo !tauz + enddo !tauy + enddo !taux + + + + enddo !iat + + + + stress=0.0d0 + glatabc=0.0d0 + call inv_cell(lat,lat_1) + do a=1,3 + do b=1,3 + do my=1,3 + stress(a,b)=stress(a,b)-sigma(a,my)*lat_1(b,my) + enddo + enddo !b + enddo !a + + deallocate(drij) + + end subroutine pbcgdisp + + subroutine inv_cell(x,a) !x is normal lat, a is lat^(-1) + IMPLICIT NONE + real*8, intent(in) :: x(3,3) !unitcell vectors in direct space + real*8, intent(out) :: a(3,3) !unitcell vectors in reciprocal space + integer i + real*8 det + + a=0.0 + det=x(1,1)*x(2,2)*x(3,3)+x(1,2)*x(2,3)*x(3,1)+x(1,3)*x(2,1)* + . x(3,2)-x(1,3)*x(2,2)*x(3,1)-x(1,2)*x(2,1)*x(3,3)-x(1,1)* + . x(2,3)*x(3,2) +! write(*,*)'Det:',det + a(1,1)=x(2,2)*x(3,3)-x(2,3)*x(3,2) + a(2,1)=x(2,3)*x(3,1)-x(2,1)*x(3,3) + a(3,1)=x(2,1)*x(3,2)-x(2,2)*x(3,1) + a(1,2)=x(1,3)*x(3,2)-x(1,2)*x(3,3) + a(2,2)=x(1,1)*x(3,3)-x(1,3)*x(3,1) + a(3,2)=x(1,2)*x(3,1)-x(1,1)*x(3,2) + a(1,3)=x(1,2)*x(2,3)-x(1,3)*x(2,2) + a(2,3)=x(1,3)*x(2,1)-x(1,1)*x(2,3) + a(3,3)=x(1,1)*x(2,2)-x(1,2)*x(2,1) + a=a/det + end subroutine inv_cell diff --git a/ABACUS.develop/source/src_pw/diago_cg.cpp b/ABACUS.develop/source/src_pw/diago_cg.cpp index 6d69f022ec..ed6fb16dcc 100644 --- a/ABACUS.develop/source/src_pw/diago_cg.cpp +++ b/ABACUS.develop/source/src_pw/diago_cg.cpp @@ -444,7 +444,7 @@ void Diago_CG::schmit_orth //qianrui replace 2021-3-15 char trans2='N'; zgemv_(&trans2,&dim,&m,&NEG_ONE,psi.c,&dmx,lagrange,&inc,&ONE,psi_m,&inc); - psi_norm -= ddot_real(m,lagrange,lagrange,false); + psi_norm -= ddot_real(m,lagrange,lagrange); //====================================================================== /*for (int j = 0; j < m; j++) { @@ -486,8 +486,23 @@ double Diago_CG::ddot_real ( const int &dim, const complex* psi_L, - const complex* psi_R, - const bool reduce + const complex* psi_R +) +{ + complex result(0,0); + for (int i=0;i Diago_CG::ddot +( + const int & dim, + const complex * psi_L, + const complex * psi_R ) { //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< @@ -498,7 +513,7 @@ double Diago_CG::ddot_real pL=(double *)psi_L; pR=(double *)psi_R; double result=LapackConnector::dot(dim2,pL,1,pR,1); - if(reduce) Parallel_Reduce::reduce_double_pool( result ); + Parallel_Reduce::reduce_double_pool( result ); return result; //====================================================================== /*complex result(0,0); @@ -509,24 +524,9 @@ double Diago_CG::ddot_real Parallel_Reduce::reduce_complex_double_pool( result ); return result.real();*/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> -} - -complex Diago_CG::ddot -( - const int & dim, - const complex * psi_L, - const complex * psi_R -) -{ - complex result(0, 0); - for (int i = 0; i < dim ; i++) - { - result += conj(psi_L[i]) * psi_R[i] ; - } - Parallel_Reduce::reduce_complex_double_pool( result ); - return result; } // end of ddot + // this return complex Diago_CG::ddot ( diff --git a/ABACUS.develop/source/src_pw/diago_cg.h b/ABACUS.develop/source/src_pw/diago_cg.h index 7065ade9de..d389d90422 100644 --- a/ABACUS.develop/source/src_pw/diago_cg.h +++ b/ABACUS.develop/source/src_pw/diago_cg.h @@ -15,15 +15,13 @@ class Diago_CG static double ddot_real( const int & dim, const complex* psi_L, - const complex* psi_R, - const bool reduce = true) ; + const complex* psi_R) ; static complex ddot( const int & dim, const complex* psi_L, const complex* psi_R ) ; - static complex ddot( const int & dim, const ComplexMatrix &psi, diff --git a/ABACUS.develop/source/src_pw/energy.cpp b/ABACUS.develop/source/src_pw/energy.cpp index dc09d0d9f0..8e77ff7f89 100644 --- a/ABACUS.develop/source/src_pw/energy.cpp +++ b/ABACUS.develop/source/src_pw/energy.cpp @@ -1,3 +1,7 @@ +//========================================================== +// AUTHOR : Lixin He, mohan +// DATE : 2008-11-21 +//========================================================== #include "tools.h" #include "global.h" #include "energy.h" @@ -137,9 +141,9 @@ void energy::print_etot( { this->print_format("E_vdwD2",evdw); } - if(vdwd3_para.flag_vdwd3) //jiyy add 2019-05, update 2021-05-02 + if(vdwd3.vdwD3) //jiyy add 2019-05 { - this->print_format("E_vdwD3",evdw); + this->print_format("E_vdwD3",vdwd3.energy_result); } this->print_format("E_exx",exx); } diff --git a/ABACUS.develop/source/src_pw/energy.h b/ABACUS.develop/source/src_pw/energy.h index 2e66b8e9cc..e5759685eb 100644 --- a/ABACUS.develop/source/src_pw/energy.h +++ b/ABACUS.develop/source/src_pw/energy.h @@ -1,3 +1,7 @@ +//========================================================== +// AUTHOR : Lixin He, mohan +// DATE : 2008-11-21 +//========================================================== #ifndef ENERGY_H #define ENERGY_H #include "tools.h" diff --git a/ABACUS.develop/source/src_pw/forces.cpp b/ABACUS.develop/source/src_pw/forces.cpp index 2b8d9e46e3..2b944bf137 100644 --- a/ABACUS.develop/source/src_pw/forces.cpp +++ b/ABACUS.develop/source/src_pw/forces.cpp @@ -5,7 +5,6 @@ #include "symmetry.h" // new #include "H_XC_pw.h" -#include "../src_global/math_integral.h" double Forces::output_acc = 1.0e-8; // (Ryd/angstrom). @@ -51,16 +50,9 @@ void Forces::init(matrix& force) Forces::print("VDW FORCE (Ry/Bohr)", force_vdw); } } - else if(vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 + else if(vdwd3.vdwD3) //jiyy add 2019-05-18 { - Vdwd3 vdwd3(ucell,vdwd3_para); - vdwd3.cal_force(); - for(int iat=0; iat[1]; GR_index = new int[1]; Bec = new complex[1]; + Ps = new complex[1]; } Hamilt_PW::~Hamilt_PW() @@ -21,6 +22,7 @@ Hamilt_PW::~Hamilt_PW() delete[] spsi; delete[] GR_index; delete[] Bec; + delete[] Ps; } @@ -41,11 +43,13 @@ void Hamilt_PW::allocate( delete[] spsi; delete[] GR_index; delete[] Bec; + delete[] Ps; this->hpsi = new complex [npwx * npol]; this->spsi = new complex [npwx * npol]; this->GR_index = new int[nrxx]; this->Bec = new complex [nkb]; + this->Ps = new complex [nkb * npol]; ZEROS(this->hpsi, npwx * npol); ZEROS(this->spsi, npwx * npol); @@ -131,19 +135,16 @@ void Hamilt_PW::cinitcgg( complex *aux=new complex [dmax*nstart]; complex *paux = aux; complex *ppsi = psi.c; - //qianrui replace it - this->h_psi(psi.c, aux, nstart); - //for(int m=0;mh_psi(ppsi, paux); - // paux += dmax; - // ppsi += dmax; - //} + for(int m=0;mh_psi(ppsi, paux); + paux += dmax; + ppsi += dmax; + } char trans1 = 'C'; char trans2 = 'N'; zgemm_(&trans1,&trans2,&nstart,&nstart,&dmin,&ONE,psi.c,&dmax,aux,&dmax,&ZERO,hc.c,&nstart); hc=transpose(hc,false); - zgemm_(&trans1,&trans2,&nstart,&nstart,&dmin,&ONE,psi.c,&dmax,psi.c,&dmax,&ZERO,sc.c,&nstart); sc=transpose(sc,false); //After psis are strictly normalized, we should use this part. @@ -461,157 +462,103 @@ void Hamilt_PW::s_1psi } -void Hamilt_PW::h_psi(const complex *psi_in, complex *hpsi, const int m) +void Hamilt_PW::h_psi(const complex *psi_in, complex *hpsi) { timer::tick("Hamilt_PW","h_psi",'H'); int i = 0; int j = 0; int ig= 0; - //if(NSPIN!=4) ZEROS(hpsi, wf.npw); - //else ZEROS(hpsi, wf.npwx * NPOL);//added by zhengdy-soc - int dmax = wf.npwx * NPOL; + if(NSPIN!=4) ZEROS(hpsi, wf.npw); + else ZEROS(hpsi, wf.npwx * NPOL);//added by zhengdy-soc //------------------------------------ //(1) the kinetical energy. //------------------------------------ - complex *tmhpsi; - const complex *tmpsi_in; if(T_IN_H) { - tmhpsi = hpsi; - tmpsi_in = psi_in; - for(int ib = 0 ; ib < m; ++ib) + for (ig = 0;ig < wf.npw;ig++) + { + hpsi[ig] = wf.g2kin[ig] * psi_in[ig]; + } + //added by zhengdy-soc + if(NSPIN==4) { - for(ig = 0;ig < wf.npw; ++ig) + for (ig = wf.npwx;ig < wf.npw + wf.npwx;ig++) { - tmhpsi[ig] = wf.g2kin[ig] * tmpsi_in[ig]; - } - if(NSPIN==4){ - for(ig=wf.npw; ig < wf.npwx; ++ig) - { - tmhpsi[ig] = 0; - } - tmhpsi +=wf.npwx; - tmpsi_in += wf.npwx; - for (ig = 0;ig < wf.npw ;++ig) - { - tmhpsi[ig] = wf.g2kin[ig] * tmpsi_in[ig]; - } - for(ig=wf.npw; ig < wf.npwx; ++ig) - { - tmhpsi[ig] =0; - } + hpsi[ig] = wf.g2kin[ig - wf.npwx] * psi_in[ig]; } - tmhpsi += wf.npwx; - tmpsi_in += wf.npwx; } } //------------------------------------ //(2) the local potential. - //----------------------------------- - timer::tick("Hamilt_PW","vloc",'H'); + //------------------------------------ if(VL_IN_H) { - tmhpsi = hpsi; - tmpsi_in = psi_in; - for(int ib = 0 ; ib < m; ++ib) + if(NSPIN!=4) { - if(NSPIN!=4){ - ZEROS( UFFT.porter, pw.nrxx); - UFFT.RoundTrip( tmpsi_in, pot.vr_eff1, GR_index, UFFT.porter ); - for (j = 0;j < wf.npw;j++) - { - tmhpsi[j] += UFFT.porter[ GR_index[j] ]; - } + ZEROS( UFFT.porter, pw.nrxx); + UFFT.RoundTrip( psi_in, pot.vr_eff1, GR_index, UFFT.porter ); + + for (j = 0;j < wf.npw;j++) + { + hpsi[j] += UFFT.porter[ GR_index[j] ]; } - else + } + else + { + complex* porter1 = new complex[pw.nrxx]; + ZEROS( UFFT.porter, pw.nrxx); + ZEROS( porter1, pw.nrxx); + for (int ig=0; ig< wf.npw; ig++) { - complex* porter1 = new complex[pw.nrxx]; - ZEROS( UFFT.porter, pw.nrxx); - ZEROS( porter1, pw.nrxx); - for (int ig=0; ig< wf.npw; ig++) - { - UFFT.porter[ GR_index[ig] ] = tmpsi_in[ig]; - porter1[ GR_index[ig] ] = tmpsi_in[ig + wf.npwx]; - } - // (2) fft to real space and doing things. - pw.FFT_wfc.FFT3D( UFFT.porter, 1); - pw.FFT_wfc.FFT3D( porter1, 1); - complex sup,sdown; - for (int ir=0; ir< pw.nrxx; ir++) - { - sup = UFFT.porter[ir] * (pot.vr_eff(0,ir) + pot.vr_eff(3,ir)) + - porter1[ir] * (pot.vr_eff(1,ir) - complex(0.0,1.0) * pot.vr_eff(2,ir)); - sdown = porter1[ir] * (pot.vr_eff(0,ir) - pot.vr_eff(3,ir)) + - UFFT.porter[ir] * (pot.vr_eff(1,ir) + complex(0.0,1.0) * pot.vr_eff(2,ir)); - UFFT.porter[ir] = sup; - porter1[ir] = sdown; - } - // (3) fft back to G space. - pw.FFT_wfc.FFT3D( UFFT.porter, -1); - pw.FFT_wfc.FFT3D( porter1, -1); + UFFT.porter[ GR_index[ig] ] = psi_in[ig]; + porter1[ GR_index[ig] ] = psi_in[ig + wf.npwx]; + } + // (2) fft to real space and doing things. + pw.FFT_wfc.FFT3D( UFFT.porter, 1); + pw.FFT_wfc.FFT3D( porter1, 1); + complex sup,sdown; + for (int ir=0; ir< pw.nrxx; ir++) + { + sup = UFFT.porter[ir] * (pot.vr_eff(0,ir) + pot.vr_eff(3,ir)) + + porter1[ir] * (pot.vr_eff(1,ir) - complex(0.0,1.0) * pot.vr_eff(2,ir)); + sdown = porter1[ir] * (pot.vr_eff(0,ir) - pot.vr_eff(3,ir)) + + UFFT.porter[ir] * (pot.vr_eff(1,ir) + complex(0.0,1.0) * pot.vr_eff(2,ir)); + UFFT.porter[ir] = sup; + porter1[ir] = sdown; + } + // (3) fft back to G space. + pw.FFT_wfc.FFT3D( UFFT.porter, -1); + pw.FFT_wfc.FFT3D( porter1, -1); - for (j = 0;j < wf.npw;j++) - { - tmhpsi[j] += UFFT.porter[ GR_index[j] ]; - } - for (j = 0;j < wf.npw;j++ ) - { - tmhpsi[j+wf.npwx] += porter1[ GR_index[j] ]; - } - delete[] porter1; + for (j = 0;j < wf.npw;j++) + { + hpsi[j] += UFFT.porter[ GR_index[j] ]; + hpsi[j+wf.npwx] += porter1[ GR_index[j] ]; } - tmhpsi += dmax; - tmpsi_in += dmax; + delete[] porter1; } } - timer::tick("Hamilt_PW","vloc",'H'); //------------------------------------ // (3) the nonlocal pseudopotential. //------------------------------------ - timer::tick("Hamilt_PW","vnl",'H'); if(VNL_IN_H) { if ( ppcell.nkb > 0) { //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - //qianrui optimize 2021-3-31 + //qianrui improve 2021-3-16 int nkb=ppcell.nkb; - ComplexMatrix becp(NPOL * m, nkb, false); + ComplexMatrix becp(NPOL,nkb,false); char transa = 'C'; char transb = 'N'; - if(m==1 && NPOL==1) - { - int inc = 1; - zgemv_(&transa, &wf.npw, &nkb, &ONE, ppcell.vkb.c, &wf.npwx, psi_in, &inc, &ZERO, becp.c, &inc); - } - else - { - int npm = NPOL * m; - zgemm_(&transa,&transb,&nkb,&npm,&wf.npw,&ONE,ppcell.vkb.c,&wf.npwx,psi_in,&wf.npwx,&ZERO,becp.c,&nkb); - //add_vuspsi is moddified, thus tranpose not needed here. - //if(NONCOLIN) - //{ - // ComplexMatrix partbecp(NPOL, nkb ,false); - // for(int ib = 0; ib < m; ++ib) - // { -// - // for ( i = 0;i < NPOL;i++) - // for (j = 0;j < nkb;j++) - // partbecp(i, j) = tmbecp[i*nkb+j]; - // for (j = 0; j < nkb; j++) - // for (i = 0;i < NPOL;i++) - // tmbecp[j*NPOL+i] = partbecp(i, j); - // tmbecp += NPOL * nkb; - // } - //} - } - - Parallel_Reduce::reduce_complex_double_pool( becp.c, nkb * NPOL * m); - this->add_vuspsi(hpsi, becp.c, m); + zgemm_(&transa,&transb,&nkb,&NPOL,&wf.npw,&ONE,ppcell.vkb.c,&wf.npwx,psi_in,&wf.npwx,&ZERO,becp.c,&nkb); + becp=transpose(becp,false); + Parallel_Reduce::reduce_complex_double_pool( becp.c, ppcell.nkb * NPOL); + this->add_vuspsi(hpsi, becp.c); //====================================================================== /*complex *becp = new complex[ ppcell.nkb * NPOL ]; ZEROS(becp,ppcell.nkb * NPOL); @@ -635,89 +582,56 @@ void Hamilt_PW::h_psi(const complex *psi_in, complex *hpsi, cons //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> } } - timer::tick("Hamilt_PW","vnl",'H'); + timer::tick("Hamilt_PW","h_psi",'H'); return; } -void Hamilt_PW::add_vuspsi(complex *hpsi_in,const complex *becp, const int m) +void Hamilt_PW::add_vuspsi(complex *hpsi_in,const complex *becp) { timer::tick("Hamilt_PW","add_vuspsi",'I'); - int nkb = ppcell.nkb; - complex *Ps = new complex [nkb * NPOL * m]; - ZEROS( Ps, NPOL * m * nkb); + ZEROS( Ps, ppcell.nkb * NPOL ); int sum = 0; int iat = 0; // this function sum up each non-local pseudopotential located in each atom, // all we need to do is put the right Dij coefficient to each becp, which // is calculated before. - if(NSPIN!=4) - { - for (int it=0; it becp1,becp2; - const int Nprojs = ucell.atoms[it].nh; - for (int ia=0; iaPs[sum+ip2] += ppcell.deeq(CURRENT_SPIN, iat, ip, ip2) * becp[sum+ip]; + else { - for(int ib = 0; ib < m ; ++ib) - { - psind = (sum+ip2) * 2 * m + ib * 2; - becpind = ib*nkb*2 + sum + ip; - becp1 = becp[becpind]; - becp2 = becp[becpind + nkb]; - Ps[psind] += ppcell.deeq_nc(0, iat, ip2, ip) * becp1 - +ppcell.deeq_nc(1, iat, ip2, ip) * becp2; - Ps[psind +1] += ppcell.deeq_nc(2, iat, ip2, ip) * becp1 - +ppcell.deeq_nc(3, iat, ip2, ip) * becp2; - }//end ib - }// end ih - }//end jh - sum += Nprojs; - ++iat; - } //end na - } //end nt - } + this->Ps[sum+ ip2*2] += ppcell.deeq_nc(0, iat, ip2, ip) * becp[sum+ip*2] + +ppcell.deeq_nc(1, iat, ip2, ip) * becp[sum+ip*2+1]; + this->Ps[sum+ ip2*2+1] += ppcell.deeq_nc(2, iat, ip2, ip) * becp[sum+ip*2] + +ppcell.deeq_nc(3, iat, ip2, ip) * becp[sum+ip*2+1]; + } + }// end ih + }//end jh + if(NSPIN!=4) sum += Nprojs; + else sum += 2 * Nprojs; + ++iat; + } //end na + } //end nt /* for (int ig=0;igPs[i]*ppcell.vkb(i,ig); } } */ @@ -725,19 +639,10 @@ void Hamilt_PW::add_vuspsi(complex *hpsi_in,const complex *becp, // use simple method. //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - //qianrui optimize 2021-3-31 + //qianrui improve 2021-3-16 char transa = 'N'; char transb = 'T'; - if(NPOL==1 && m==1) - { - int inc = 1; - zgemv_(&transa, &wf.npw, &ppcell.nkb, &ONE, ppcell.vkb.c, &wf.npwx, Ps, &inc, &ONE, hpsi_in, &inc); - } - else - { - int npm = NPOL*m; - zgemm_(&transa,&transb,&wf.npw,&npm,&ppcell.nkb,&ONE,ppcell.vkb.c,&wf.npwx,Ps,&npm,&ONE,hpsi_in,&wf.npwx); - } + zgemm_(&transa,&transb,&wf.npw,&NPOL,&ppcell.nkb,&ONE,ppcell.vkb.c,&wf.npwx,Ps,&NPOL,&ONE,hpsi_in,&wf.npwx); //====================================================================== /*if(!NONCOLIN) for(int i=0; i *hpsi_in,const complex *becp, } }*/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - delete []Ps; + timer::tick("Hamilt_PW","add_vuspsi",'I'); return; } diff --git a/ABACUS.develop/source/src_pw/hamilt_pw.h b/ABACUS.develop/source/src_pw/hamilt_pw.h index b79d094e2a..6113c5ae32 100644 --- a/ABACUS.develop/source/src_pw/hamilt_pw.h +++ b/ABACUS.develop/source/src_pw/hamilt_pw.h @@ -50,7 +50,7 @@ class Hamilt_PW complex *hpsi, complex *spsi); - void h_psi( const complex *psi, complex *hpsi, const int m = 1); // qianrui add a default parameter 2021-3-31 + void h_psi( const complex *psi, complex *hpsi); void s_1psi( const int npw, @@ -66,9 +66,11 @@ class Hamilt_PW // hpsi , spsi complex *hpsi; complex *spsi; + complex *Bec; + complex *Ps; - void add_vuspsi(complex *hpsi, const complex *becp, const int m); + void add_vuspsi(complex *hpsi, const complex *becp); private: diff --git a/ABACUS.develop/source/src_pw/ions.cpp b/ABACUS.develop/source/src_pw/ions.cpp index 26674f83c2..d5b629cd39 100644 --- a/ABACUS.develop/source/src_pw/ions.cpp +++ b/ABACUS.develop/source/src_pw/ions.cpp @@ -99,11 +99,10 @@ void Ions::opt_ions_pw(void) vdwd2.cal_energy(); en.evdw = vdwd2.get_energy(); } - if(vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 + if(vdwd3.vdwD3) //jiyy add 2019-05-18 { - Vdwd3 vdwd3(ucell,vdwd3_para); - vdwd3.cal_energy(); - en.evdw = vdwd3.get_energy(); + vdwd3.energy(); + en.evdw = vdwd3.energy_result; } @@ -157,9 +156,29 @@ void Ions::opt_ions_pw(void) } + int iat=0; //LiuXh add 20180619 if(CALCULATION=="relax"|| CALCULATION=="md" || CALCULATION=="cell-relax") { - CE.update_all_pos(ucell); + for(int it = 0;it < ucell.ntype;it++) + { + Atom* atom = &ucell.atoms[it]; + for(int ia =0;ia< ucell.atoms[it].na;ia++) + { + CE.pos_old2[3*iat ] = CE.pos_old1[3*iat ]; + CE.pos_old2[3*iat+1] = CE.pos_old1[3*iat+1]; + CE.pos_old2[3*iat+2] = CE.pos_old1[3*iat+2]; + + CE.pos_old1[3*iat ] = CE.pos_now[3*iat ]; + CE.pos_old1[3*iat+1] = CE.pos_now[3*iat+1]; + CE.pos_old1[3*iat+2] = CE.pos_now[3*iat+2]; + + CE.pos_now[3*iat ] = atom->tau[ia].x*ucell.lat0; + CE.pos_now[3*iat+1] = atom->tau[ia].y*ucell.lat0; + CE.pos_now[3*iat+2] = atom->tau[ia].z*ucell.lat0; + + iat++; + } + } } if(pot.out_potential == 2) @@ -385,15 +404,25 @@ bool Ions::force_stress(const int &istep, int &force_step, int &stress_step) // } else { - ofs_running << " Setup the structure factor in plane wave basis." << endl; + //stress_step = 1; pw.setup_structure_factor(); - ofs_running << " Setup the extrapolated charge." << endl; - CE.save_pos_next(ucell); - CE.update_istep(force_step); + int iat=0; //LiuXh add 20180619 + for(int it = 0;it < ucell.ntype;it++) + { + Atom* atom = &ucell.atoms[it]; + for(int ia =0;ia< ucell.atoms[it].na;ia++) + { + CE.pos_next[3*iat ] = atom->tau[ia].x*ucell.lat0; + CE.pos_next[3*iat+1] = atom->tau[ia].y*ucell.lat0; + CE.pos_next[3*iat+2] = atom->tau[ia].z*ucell.lat0; + + iat++; + } + } + CE.istep = force_step; + CE.extrapolate_charge(); - ofs_running << " Setup the Vl+Vh+Vxc according to new structure factor and new charge." << endl; pot.init_pot( istep, pw.strucFac ); - ofs_running << " Setup the new wave functions?" << endl; wf.wfcinit(); ++force_step; return 0; diff --git a/ABACUS.develop/source/src_pw/param b/ABACUS.develop/source/src_pw/param new file mode 100644 index 0000000000..7ad37ca6f1 --- /dev/null +++ b/ABACUS.develop/source/src_pw/param @@ -0,0 +1,15 @@ + real*8 k1,k2,k3 + +c global ad hoc parameters + parameter (k1=16.0) + parameter (k2=4./3.) + +c reasonable choices are between 3 and 5 +c this gives smoth curves with maxima around the integer values +c k3=3 give for CN=0 a slightly smaller value than computed +c for the free atom. This also yields to larger CN for atoms +c in larger molecules but with the same chem. environment +c which is physically not right +c values >5 might lead to bumps in the potential + parameter (k3=-4.) + diff --git a/ABACUS.develop/source/src_pw/potential.cpp b/ABACUS.develop/source/src_pw/potential.cpp index 8998db9ffe..c95cffda30 100644 --- a/ABACUS.develop/source/src_pw/potential.cpp +++ b/ABACUS.develop/source/src_pw/potential.cpp @@ -117,7 +117,7 @@ void Potential::init_pot( for(int is=0; is rcut) + { + msh = ir + 1; + br = true; + break; + // goto 5; + } // endif + } // enddo + + if (br) + { + // force msh to be odd for simpson integration + msh = 2 * (int)((msh + 1) / 2) - 1; // 5 + } + else + { + msh = mesh ; + } +// cout << " msh=" << msh << endl; +} // end subroutine set_pseudo + +void pseudo_atom::print_pseudo_at(ofstream &ofs) +{ + print_pseudo_h(ofs); + ofs << "\n pseudo_atom : "; + ofs << "\n msh " << msh; +// ofs << "\n nchi " << nchi; + out.printr1_d(ofs, " r : ", r, mesh); + out.printr1_d(ofs, " rab : ", rab, mesh); + out.printr1_d(ofs, " rho_atc : ", rho_atc, mesh); + out.printr1_d(ofs, " rho_at : ", rho_at, mesh); + out.printr1_d(ofs," jchi : ", jchi, nchi); + out.printrm(ofs, " chi : ", chi); + ofs << "\n ----------------------"; +} diff --git a/ABACUS.develop/source/src_pw/pseudo_atom.h b/ABACUS.develop/source/src_pw/pseudo_atom.h new file mode 100644 index 0000000000..470dfc910f --- /dev/null +++ b/ABACUS.develop/source/src_pw/pseudo_atom.h @@ -0,0 +1,37 @@ +#ifndef PSEUDO_ATOM_H +#define PSEUDO_ATOM_H + +#include "tools.h" +#include "pseudopot_upf.h" +#include "pseudo_h.h" + +class pseudo_atom: public pseudo_h +{ + public: + + // + double *r; // radial logaritmic mesh, r[0:mesh-1] + double *rab; // derivative of the radial mesh, rab[0:mesh-1] + + // + double *rho_atc; // radial core charge density, rho_atc[0:mesh-1] + + // + double *rho_at; // radial atomic charge density, rho_at[0:mesh-1] + + // + matrix chi; // radial atomic orbitals, chi(nchi, mesh) + + //other + int msh; // the point at rcut + double rcut; // cut-off radius + + //member functions + pseudo_atom(); + ~pseudo_atom(); + + void set_pseudo_at(const Pseudopot_upf &upf); + void print_pseudo_at(ofstream &ofs); +}; + +#endif diff --git a/ABACUS.develop/source/src_pw/pseudo_h.cpp b/ABACUS.develop/source/src_pw/pseudo_h.cpp new file mode 100644 index 0000000000..885c063829 --- /dev/null +++ b/ABACUS.develop/source/src_pw/pseudo_h.cpp @@ -0,0 +1,164 @@ +//========================================================== +// AUTHOR : Lixin He,mohan +// DATE : 2008-11-11 +//========================================================== +#include "xc_type.h" +#include "global.h" +#include "pseudo_h.h" +#include "tools.h" + +pseudo_h::pseudo_h() +{ + els = new string[1]; + lchi = new int[1]; + oc = new double[1]; + jjj = new double[1]; + jchi = new double[1]; + nn = new int[1]; + has_so = false; + zv = 0; +} + +pseudo_h::~pseudo_h() +{ + delete[] els; + delete[] lchi; + delete[] oc; + delete[] jjj; + delete[] jchi; + delete[] nn; +} + +//--------------------------------------------------------------------- +void pseudo_h::set_pseudo_h(const Pseudopot_upf &upf) +{ + // TITLE("pseudo_h::set_pseudo_h"); + // set "is"-th pseudopotential using the Unified Pseudopotential Format + + int i=0; + this->nv = upf.nv;// UPF file version number + this->psd = upf.psd; + this->pp_type = upf.pp_type; + + this->tvanp = upf.tvanp;// if USPP + this->nlcc = upf.nlcc;// Non linear core corrections( bool ?) + + for(int i=0; i<4; i++) + { + this->dft[i] = upf.dft[i]; + } + + this->zv = upf.zp; + this->etotps = upf.etotps; + this->ecutwfc = upf.ecutwfc; + this->ecutrho = upf.ecutrho; + + this->lmax = upf.lmax; + this->mesh = upf.mesh; + + // mohan update 2021-02-22 + // max number of points in the atomic radial mesh + int ndmx = 2000; + if (this->mesh > ndmx) + { + cout << "\n set_pseudo_h, too many grid points,"; + } + + this->nchi = upf.nwfc; + this->nbeta = upf.nbeta; + + delete[] els; + this->els = new string[nchi]; + assert(this->els != 0); + + delete[] lchi; + this->lchi = new int[this->nchi]; + assert(this->lchi != 0); + + delete[] oc; + this->oc = new double[nchi]; + assert(this->oc != 0); + + for (i = 0;i < nchi;i++) + { + this->els[i] = upf.els[i]; + this->lchi[i] = upf.lchi[i]; + this->oc[i] = upf.oc[i]; + } + + delete[] jjj; + this->jjj = new double[nbeta]; + assert(this->jjj != 0); + + delete[] nn; + this->nn = new int[nchi]; + assert(this->nn != 0); + + delete[] jchi; + this->jchi = new double[nchi]; + assert(this->jchi != 0); + + this->has_so = upf.has_so;//added by zhengdy-soc + if (this->has_so) + { + for (i = 0;i < nchi;i++){ + this->nn[i] = upf.nn[i]; + this->jchi[i] = upf.jchi[i]; + } + for (i = 0;i < upf.nbeta;i++) + { + this->jjj[i] = upf.jjj [i]; + } + } + else + { + for (i = 0;i < nchi;i++){ + this->nn[i] = 0; + this->jchi[i] = 0; + } + for (i = 0;i < upf.nbeta;i++) + { + this->jjj[i] = 0; + } + } + + /* + jchi = new double[nwfc]; + if (upf.has_so){ + for(i=0;i +#include +#include + +using namespace std; + +#include "pseudopot_upf.h" + +class pseudo_h +{ +public: + + pseudo_h(); + ~pseudo_h(); + + // + bool has_so; // if .true. includes spin-orbit + int nv; // UPF file version number + string psd; // Element label + string pp_type; // Pseudo type ( NC or US ) + bool tvanp; // .true. if Ultrasoft + bool nlcc; // Non linear core corrections(bool) + string dft[4]; // Exch-Corr type + int zv; // z valence + double etotps; // total energy + double ecutwfc; // suggested cut-off for wfc + double ecutrho; // suggested cut-off for rho + int lmax; // maximum angular momentum component + int mesh; // number of point in the radial mesh + int nchi; // nwfc,number of wavefunctions + int nbeta; // number of projectors + string *els; // els[nchi] + int *lchi; // lchi[nchi] + double *oc; // oc[nchi] + + double *jjj; // total angual momentum, jjj[nbeta] + double *jchi; //jchi(nwfc), added by zhengdy-soc + int *nn; + + // member functions + void set_pseudo_h(const Pseudopot_upf &upf); + void print_pseudo_h(ofstream &ofs); +}; + +#endif // PSEUDOH_H diff --git a/ABACUS.develop/source/src_pw/pseudo_nc.cpp b/ABACUS.develop/source/src_pw/pseudo_nc.cpp index 36a8787693..1c338d6130 100644 --- a/ABACUS.develop/source/src_pw/pseudo_nc.cpp +++ b/ABACUS.develop/source/src_pw/pseudo_nc.cpp @@ -1,79 +1,40 @@ +/* pseudo_nc.cpp */ #include "pseudo_nc.h" #include "global.h" pseudo_nc::pseudo_nc() { -// pseudo_h - els = new string[1]; - lchi = new int[1]; - oc = new double[1]; - jjj = new double[1]; - jchi = new double[1]; - nn = new int[1]; - has_so = false; - zv = 0; - -// pseudo local parts - vloc_at = new double[1]; - -// pseudo_atom - r = new double[1]; - rab = new double[1]; - rho_at = new double[1]; - rho_atc = new double[1]; - -// pseudo_nc +// cout << "\n === pseudo_nc === "; lll = new int[1]; } pseudo_nc::~pseudo_nc() { -// pseudo_h - delete[] els; - delete[] lchi; - delete[] oc; - delete[] jjj; - delete[] jchi; - delete[] nn; - -// pseudo local parts - delete[] vloc_at; - -// pseudo_atom - delete[] r; - delete[] rab; - delete[] rho_at; - delete[] rho_atc; - -// pseudo_nc +// cout << "\n exit pseudo_nc "; delete[] lll; } - - //--------------------------------------------------------------------- void pseudo_nc::set_pseudo_nc(const Pseudopot_upf &upf) { - TITLE("pseudo_nc","set_pseudo_nc"); + //----------------------------------------------------------------- - // call subroutines - this->set_pseudo_h(upf); - this->set_pseudo_atom(upf); - this->set_pseudo_vl(upf); + int i, nb; + this->set_pseudo_vl(upf); delete[] lll; lll = new int[nbeta]; assert(lll != 0); - for (int i = 0;i < nbeta;i++) + for (i = 0;i < nbeta;i++) { lll[i] = upf.lll[i]; } kkbeta = 0; - for (int nb = 0;nb < nbeta;nb++) + for (nb = 0;nb < nbeta;nb++) { kkbeta = (upf.kkbeta[nb] > kkbeta) ? upf.kkbeta[nb] : kkbeta; } @@ -91,7 +52,7 @@ void pseudo_nc::set_pseudo_nc(const Pseudopot_upf &upf) nh = 0; - for (int nb = 0; nb < nbeta;nb++) + for (nb = 0; nb < nbeta;nb++) { nh += 2 * lll [nb] + 1; } @@ -112,284 +73,3 @@ void pseudo_nc::print_pseudo_nc(ofstream &ofs) ofs << "\n ----------------------"; } - -void pseudo_nc::set_pseudo_h(const Pseudopot_upf &upf) -{ - TITLE("pseudo_nc::set_pseudo_h"); - // set pseudopotential for each atom type - // by using the Unified Pseudopotential Format - - this->nv = upf.nv;// UPF file version number - this->psd = upf.psd; - this->pp_type = upf.pp_type; - - this->tvanp = upf.tvanp;// if USPP - this->nlcc = upf.nlcc;// Non linear core corrections( bool ?) - - for(int i=0; i<4; i++) - { - this->dft[i] = upf.dft[i]; - } - - this->zv = upf.zp; - this->etotps = upf.etotps; - this->ecutwfc = upf.ecutwfc; - this->ecutrho = upf.ecutrho; - - this->lmax = upf.lmax; - this->mesh = upf.mesh; - - // mohan update 2021-02-22 - // max number of points in the atomic radial mesh - int ndmx = 2000; - if (this->mesh > ndmx) - { - cout << "\n set_pseudo_h, too many grid points,"; - } - - this->nchi = upf.nwfc; - this->nbeta = upf.nbeta; - - delete[] els; - this->els = new string[nchi]; - assert(this->els != 0); - - delete[] lchi; - this->lchi = new int[this->nchi]; - assert(this->lchi != 0); - - delete[] oc; - this->oc = new double[nchi]; - assert(this->oc != 0); - - for (int i = 0;i < nchi;i++) - { - this->els[i] = upf.els[i]; - this->lchi[i] = upf.lchi[i]; - this->oc[i] = upf.oc[i]; - } - - delete[] jjj; - this->jjj = new double[nbeta]; - assert(this->jjj != 0); - - delete[] nn; - this->nn = new int[nchi]; - assert(this->nn != 0); - - delete[] jchi; - this->jchi = new double[nchi]; - assert(this->jchi != 0); - - this->has_so = upf.has_so;//added by zhengdy-soc - - if (this->has_so) - { - for(int i=0;i < nchi;i++) - { - this->nn[i] = upf.nn[i]; - this->jchi[i] = upf.jchi[i]; - } - for(int i=0;i < upf.nbeta;i++) - { - this->jjj[i] = upf.jjj [i]; - } - } - else - { - for (int i=0; inn[i] = 0; - this->jchi[i] = 0; - } - for (int i=0; ijjj[i] = 0; - } - } - - /* - jchi = new double[nwfc]; - if (upf.has_so){ - for(i=0;ircut = 15.0;//(a.u.); - -// remember to update here if you need it. -// rcut = 25.0; - - OUT(ofs_running,"PAO radial cut off (Bohr)",rcut); - if(rcut <= 0.0) - { - WARNING_QUIT("pseudo_atom::set_pseudo_atom","PAO rcut<=0.0"); - } - - chi.create(nchi, mesh); - - delete[] r; - r = new double[mesh]; - assert(r != 0); - ZEROS(r, mesh); - - delete[] rab; - rab = new double[mesh]; - assert(rab != 0); - ZEROS(rab, mesh); - - delete[] rho_at; - rho_at = new double[mesh]; - assert(rho_at != 0); - ZEROS(rho_at,mesh); - - delete[] rho_atc; - rho_atc = new double[mesh]; - assert(rho_atc != 0); - ZEROS(rho_atc, mesh); - - for (int i = 0;i < nchi;i++) - { - for (int j = 0; j < mesh; j++) - { - chi(i, j) = upf.chi(i, j); - } - } - - for (int i = 0;i < mesh;i++) - { - r [i] = upf.r [i]; - rab[i] = upf.rab[i]; - rho_at [i] = upf.rho_at [i]; - } - - // nlcc: non-linear core corrections - // rho_atc: core atomic charge - if (nlcc) - { - for (int i = 0;i < mesh;i++) - { - rho_atc[i] = upf.rho_atc[i]; - } - } - else - { - for (int i = 0;i < upf.mesh;i++) - { - rho_atc[i] = 0.0; - } - } // end if - - - bool br = false; - - this->msh = 0; - - for (int ir = 0;ir < mesh;ir++) - { - if (r [ir] > rcut) - { - msh = ir + 1; - br = true; - break; - } - } - - if (br) - { - // force msh to be odd for simpson integration - msh = 2 * (int)((msh + 1) / 2) - 1; // 5 - } - else - { - msh = mesh ; - } - - return; -} // end subroutine set_pseudo - - - -void pseudo_nc::set_pseudo_vl(const Pseudopot_upf &upf) -{ - TITLE("pseudo_nc","set_pseudo_vl"); - - assert(mesh>0);//mohan add 2021-05-01 - - delete[] vloc_at; - vloc_at = new double[mesh]; - assert(vloc_at != 0); - - for (int i = 0;i < mesh;i++) - { - vloc_at[i] = upf.vloc[i]; - } - - return; -} - - -void pseudo_nc::print_pseudo_atom(ofstream &ofs) -{ - print_pseudo_h(ofs); - ofs << "\n pseudo_atom : "; - ofs << "\n msh " << msh; -// ofs << "\n nchi " << nchi; - out.printr1_d(ofs, " r : ", r, mesh); - out.printr1_d(ofs, " rab : ", rab, mesh); - out.printr1_d(ofs, " rho_atc : ", rho_atc, mesh); - out.printr1_d(ofs, " rho_at : ", rho_at, mesh); - out.printr1_d(ofs," jchi : ", jchi, nchi); - out.printrm(ofs, " chi : ", chi); - ofs << "\n ----------------------"; -} - - -void pseudo_nc::print_pseudo_vl(ofstream &ofs) -{ - ofs << "\n pseudo_vl:"; - print_pseudo_atom(ofs); - out.printr1_d(ofs, "vloc_at : ", vloc_at, mesh); - ofs << "\n ----------------------------------- "; -} - -void pseudo_nc::print_pseudo_h(ofstream &ofs) -{ - ofs << "\n pseudo_info :"; - ofs << "\n nv " << nv; - ofs << "\n psd " << psd; - ofs << "\n pp_type " << pp_type; - ofs << "\n tvanp " << tvanp; - ofs << "\n nlcc " << nlcc; - ofs << "\n dft " << dft; - ofs << "\n zv " << zv; - ofs << "\n etotps " << etotps; - ofs << "\n ecutwfc " << ecutwfc; - ofs << "\n ecutrho " << ecutrho; - ofs << "\n lmax " << lmax; - ofs << "\n mesh " << mesh; - ofs << "\n nchi " << nchi; - ofs << "\n nbeta " << nbeta; -// out.printr1_d(ofs," els: ", els, nchi); - out.printr1_d(ofs, " lchi: ", lchi, nchi); - out.printr1_d(ofs, " oc: ", oc, nchi); - ofs << "\n ----------------------"; -} - diff --git a/ABACUS.develop/source/src_pw/pseudo_nc.h b/ABACUS.develop/source/src_pw/pseudo_nc.h index 95582ae839..80b8f4f61d 100644 --- a/ABACUS.develop/source/src_pw/pseudo_nc.h +++ b/ABACUS.develop/source/src_pw/pseudo_nc.h @@ -2,83 +2,28 @@ #define PSEUDO_NC_H #include "tools.h" -#include "../src_io/read_pp.h" +#include "pseudopot_upf.h" +#include "pseudo_vl.h" -//----------------------------------------- -// read in norm conserving pseudopotentials -// mohan update 2021-05-01 -//----------------------------------------- -class pseudo_nc +class pseudo_nc: public pseudo_vl { public: pseudo_nc(); ~pseudo_nc(); - // - bool has_so; // if .true. includes spin-orbit - int nv; // UPF file version number - string psd; // Element label - string pp_type; // Pseudo type ( NC or US ) - bool tvanp; // .true. if Ultrasoft - bool nlcc; // Non linear core corrections(bool) - string dft[4]; // Exch-Corr type - int zv; // z valence - double etotps; // total energy - double ecutwfc; // suggested cut-off for wfc - double ecutrho; // suggested cut-off for rho - int lmax; // maximum angular momentum component - int mesh; // number of point in the radial mesh - int nchi; // nwfc,number of wavefunctions - int nbeta; // number of projectors - string *els; // els[nchi] - int *lchi; // lchi[nchi] - double *oc; // oc[nchi] - - double *jjj; // total angual momentum, jjj[nbeta] - double *jchi; //jchi(nwfc), added by zhengdy-soc - int *nn; - - // Local pseudopotentials - double *vloc_at; // [mesh], local potential( = pseudopot_upf.vloc ) - - // - double *r; // radial logaritmic mesh, r[0:mesh-1] - double *rab; // derivative of the radial mesh, rab[0:mesh-1] - - // - double *rho_atc; // radial core charge density, rho_atc[0:mesh-1] - - // - double *rho_at; // radial atomic charge density, rho_at[0:mesh-1] - - // - matrix chi; // radial atomic orbitals, chi(nchi, mesh) - - //other - int msh; // number of points up to rcut - double rcut; // cut-off radius - - // int *lll; // lll(nbeta), angular momentum of the beta function int kkbeta; // kkbeta(nbeta), point where the beta are zero // matrix dion; // dion(nbeta,nbeta) - matrix betar; // (nbeta, mesh), radial beta_{mu} functions + matrix betar; //(nbeta, mesh), radial beta_{mu} functions // other int nh; // number of beta functions per atomic type - void set_pseudo_h(const Pseudopot_upf &upf); - void set_pseudo_atom(const Pseudopot_upf &upf); - void set_pseudo_vl(const Pseudopot_upf &upf); void set_pseudo_nc(const Pseudopot_upf &upf); - - void print_pseudo_h(ofstream &ofs); - void print_pseudo_atom(ofstream &ofs); - void print_pseudo_vl(ofstream &ofs); void print_pseudo_nc(ofstream &ofs); }; diff --git a/ABACUS.develop/source/src_pw/pseudo_us.cpp b/ABACUS.develop/source/src_pw/pseudo_us.cpp new file mode 100644 index 0000000000..2bdabf1615 --- /dev/null +++ b/ABACUS.develop/source/src_pw/pseudo_us.cpp @@ -0,0 +1,73 @@ +#include "../src_io/output.h" +#include "pseudo_us.h" + +pseudo_us::pseudo_us() +{ +// cout << "\n === pseudo_us === "; + rinner = new double[1]; +} + +pseudo_us::~pseudo_us() +{ +// cout << "\n exit pseudo_us "; + delete[] rinner; +} + +//--------------------------------------------------------------------- +void pseudo_us::set_pseudo_us(const Pseudopot_upf &upf) +{ +// cout << "\n === set_pseudo_us() === "; + //int i; + + this->set_pseudo_nc(upf); + +/* nqlc = upf.nqlc; + nqf = upf.nqf; + + delete[] rinner; + rinner = new double[nqlc]; + + for (i = 0;i < nqlc;i++) + { + this->rinner[i] = upf.rinner[i]; + } + + if (nbeta > 0) + { + this->qqq.create(nbeta, nbeta); + this->qqq = upf.qqq; + } + + if (mesh > 0 && nbeta > 0) + { + this->qfunc.create(nbeta, nbeta, mesh); + this->qfunc = upf.qfunc; + } + + this->qfcoef.create(nbeta, nbeta, upf.qfcoef.getBound3(), upf.qfcoef.getBound4() ); + this->qfcoef = upf.qfcoef; +*/ + +// if (lspinorb && !upf.has_so) // see USE spin_orb +// cout << "\n upf_to_internal,At least one non s.o. pseudo,"; //-1); +// +// lspinorb=lspinorb && upf.has_so; +// cout << "\n End set_pseudo_us() " << endl; +} // end subroutine set_pseudo_upf + +void pseudo_us::print_pseudo_us(ofstream &ofs) +{ + ofs << "\n\n internal format for pseudopotential "; + output out; + print_pseudo_nc(ofs); + ofs << "\n pseudo_us : "; + ofs << "\n nqf " << nqf + << "\n nqlc " << nqlc; + out.printr1_d(ofs, " rinner : ", rinner, nbeta); + out.printrm(ofs, " qqq : ", qqq); + out.printr3_d(ofs, " qfunc : ", qfunc); + out.printr4_d(ofs, " qfcoef : ", qfcoef); + ofs << "\n ----------------------\n"; +} + + diff --git a/ABACUS.develop/source/src_pw/pseudo_us.h b/ABACUS.develop/source/src_pw/pseudo_us.h new file mode 100644 index 0000000000..3ee83b0d9d --- /dev/null +++ b/ABACUS.develop/source/src_pw/pseudo_us.h @@ -0,0 +1,35 @@ +#ifndef PSEUDO_US_H +#define PSEUDO_US_H + +#include "tools.h" +#include "pseudopot_upf.h" +#include "pseudo_nc.h" + +class pseudo_us: public pseudo_nc +{ + public: + + pseudo_us(); + ~pseudo_us(); + + // + int nqf; + + // + double *rinner; // rinner(0:2*lmax) + matrix qqq; // qqq(nbeta,nbeta) + realArray qfunc; // qfunc(mesh,nbeta,nbeta) + + // + realArray qfcoef; // qfcoef(nqf,0:2*lmax,nbeta,nbeta) + + // other ? + int nqlc; // number of angular momenta in Q + + void set_pseudo_us(const Pseudopot_upf &upf); + + void print_pseudo_us(ofstream &ofs); + +}; + +#endif //PSEUDO_US_H diff --git a/ABACUS.develop/source/src_pw/pseudo_vl.cpp b/ABACUS.develop/source/src_pw/pseudo_vl.cpp new file mode 100644 index 0000000000..5885eab99d --- /dev/null +++ b/ABACUS.develop/source/src_pw/pseudo_vl.cpp @@ -0,0 +1,39 @@ +/* pseudo_vl.cpp */ + +#include "pseudo_vl.h" +#include "global.h" + +pseudo_vl::pseudo_vl() +{ + vloc_at = new double[1]; +} + +pseudo_vl::~pseudo_vl() +{ + delete[] vloc_at; +} + +//--------------------------------------------------------------------- +void pseudo_vl::set_pseudo_vl(const Pseudopot_upf &upf) +{ +// cout << "\n === set_pseudo_vl() === "; + this->set_pseudo_at(upf); + + delete[] vloc_at; + vloc_at = new double[mesh]; + assert(vloc_at != 0); + + for (int i = 0;i < mesh;i++) + { + vloc_at[i] = upf.vloc[i]; + } +// cout << "\n End set_pseudo_vl() " << endl; +} + +void pseudo_vl::print_pseudo_vl(ofstream &ofs) +{ + ofs << "\n pseudo_vl:"; + print_pseudo_at(ofs); + out.printr1_d(ofs, "vloc_at : ", vloc_at, mesh); + ofs << "\n ----------------------------------- "; +} diff --git a/ABACUS.develop/source/src_pw/pseudo_vl.h b/ABACUS.develop/source/src_pw/pseudo_vl.h new file mode 100644 index 0000000000..458cf14084 --- /dev/null +++ b/ABACUS.develop/source/src_pw/pseudo_vl.h @@ -0,0 +1,20 @@ +#ifndef PSEUDO_VL_H +#define PSEUDO_VL_H + +#include "pseudopot_upf.h" +#include "pseudo_atom.h" + +class pseudo_vl: public pseudo_atom +{ +public: + + double *vloc_at; // [mesh], local potential( = pseudopot_upf.vloc ) + + pseudo_vl(); + ~pseudo_vl(); + + void set_pseudo_vl(const Pseudopot_upf &upf); + void print_pseudo_vl(ofstream &ofs); +}; + +#endif // PSEUDO_VL_H diff --git a/ABACUS.develop/source/src_pw/VL_in_pw.cpp b/ABACUS.develop/source/src_pw/pseudopot_cell_vl.cpp similarity index 95% rename from ABACUS.develop/source/src_pw/VL_in_pw.cpp rename to ABACUS.develop/source/src_pw/pseudopot_cell_vl.cpp index 0bc3d9f18b..7c08a04648 100644 --- a/ABACUS.develop/source/src_pw/VL_in_pw.cpp +++ b/ABACUS.develop/source/src_pw/pseudopot_cell_vl.cpp @@ -1,8 +1,7 @@ #include "global.h" #include "tools.h" #include "../src_pw/myfunc.h" -#include "VL_in_pw.h" -#include "../src_global/math_integral.h" +#include "pseudopot_cell_vl.h" pseudopot_cell_vl::pseudopot_cell_vl() { @@ -139,7 +138,7 @@ void pseudopot_cell_vl::vloc_of_g( { aux[ir] = r[ir] * zp_in * e2 / ucell.omega; } - Integral::Simpson_Integral(msh, aux, rab, vloc_1d[0] ); + Mathzone::Simpson_Integral(msh, aux, rab, vloc_1d[0] ); vloc_1d[0] *= 4*3.1415926; cout << " vloc_1d[0]=" << vloc_1d[0]/pw.ngmc << endl; cout << " vloc_1d[0]=" << vloc_1d[0]/pw.ncxyz << endl; @@ -157,7 +156,7 @@ void pseudopot_cell_vl::vloc_of_g( aux[ir] = r [ir] * (r [ir] * vloc_at [ir] + zp_in * e2); //aux[ir] = r [ir] * (r [ir] * vloc_at [ir] ); } - Integral::Simpson_Integral(msh, aux, rab, vloc_1d[0] ); + Mathzone::Simpson_Integral(msh, aux, rab, vloc_1d[0] ); igl0 = 1; } else @@ -183,7 +182,7 @@ void pseudopot_cell_vl::vloc_of_g( { aux [ir] = aux1 [ir] * sin(gx * r [ir]) / gx; } - Integral::Simpson_Integral(msh, aux, rab, vloc_1d[ig] ); + Mathzone::Simpson_Integral(msh, aux, rab, vloc_1d[ig] ); // here we add the analytic fourier transform of the erf function vloc_1d[ig] -= fac * exp(- gx2 * 0.25)/ gx2; } // enddo diff --git a/ABACUS.develop/source/src_pw/VL_in_pw.h b/ABACUS.develop/source/src_pw/pseudopot_cell_vl.h similarity index 87% rename from ABACUS.develop/source/src_pw/VL_in_pw.h rename to ABACUS.develop/source/src_pw/pseudopot_cell_vl.h index 873df18f62..7541e041d0 100644 --- a/ABACUS.develop/source/src_pw/VL_in_pw.h +++ b/ABACUS.develop/source/src_pw/pseudopot_cell_vl.h @@ -1,5 +1,5 @@ -#ifndef VL_IN_PW_H -#define VL_IN_PW_H +#ifndef pseudopot_cell_vl_H +#define pseudopot_cell_vl_H #include "tools.h" @@ -29,4 +29,4 @@ class pseudopot_cell_vl }; -#endif // VL_IN_PW +#endif // PSEUDOPOT_CELL_VL_H diff --git a/ABACUS.develop/source/src_pw/VNL_in_pw.cpp b/ABACUS.develop/source/src_pw/pseudopot_cell_vnl.cpp similarity index 91% rename from ABACUS.develop/source/src_pw/VNL_in_pw.cpp rename to ABACUS.develop/source/src_pw/pseudopot_cell_vnl.cpp index e419dca1db..bc06304a20 100644 --- a/ABACUS.develop/source/src_pw/VNL_in_pw.cpp +++ b/ABACUS.develop/source/src_pw/pseudopot_cell_vnl.cpp @@ -1,9 +1,12 @@ +//========================================================== +// AUTHOR : Lixin He, mohan +// DATE : 2008-11-08 +//========================================================== #include "global.h" -#include "VNL_in_pw.h" +#include "pseudopot_cell_vnl.h" #include "tools.h" #include "wavefunc.h" #include "../src_lcao/ORB_gen_tables.h" -#include "../src_global/math_integral.h" pseudopot_cell_vnl::pseudopot_cell_vnl() { @@ -64,15 +67,15 @@ void pseudopot_cell_vnl::init(const int ntype, const bool allocate_vkb) if( this->nhm > 0 ) { - this->indv.create(ntype, this->nhm); - this->nhtol.create(ntype, this->nhm); - this->nhtolm.create(ntype, this->nhm); - this->nhtoj.create(ntype, this->nhm); - this->deeq.create(NSPIN, ucell.nat, this->nhm, this->nhm); - this->deeq_nc.create(NSPIN, ucell.nat, this->nhm, this->nhm); - this->dvan.create(ntype, this->nhm, this->nhm); - this->dvan_so.create(NSPIN, ntype, this->nhm, this->nhm); - this->becsum.create(NSPIN, ucell.nat, this->nhm * (this->nhm + 1) / 2); + indv.create(ntype, this->nhm); + nhtol.create(ntype, this->nhm); + nhtolm.create(ntype, this->nhm); + nhtoj.create(ntype, this->nhm); + deeq.create(NSPIN, ucell.nat, this->nhm, this->nhm); + deeq_nc.create(NSPIN, ucell.nat, this->nhm, this->nhm); + dvan.create(ntype, this->nhm, this->nhm); + dvan_so.create(NSPIN, ntype, this->nhm, this->nhm); + becsum.create(NSPIN, ucell.nat, this->nhm * (this->nhm + 1) / 2); } else { @@ -123,6 +126,18 @@ void pseudopot_cell_vnl::init(const int ntype, const bool allocate_vkb) this->tab_at.create(ntype, nchix_nc, NQX); } + if(test_pp > 1) + { + cout + << "\n ntype = " << ntype + << "\n lmaxkb = " << this->lmaxkb + << "\n nhm = " << this->nhm + << "\n nkb = " << this->nkb + << "\n nbrx = " << nbrx + << "\n nchix = " << nchix + << endl; + } + timer::tick("ppcell_vnl","init",'C'); return; } @@ -285,11 +300,15 @@ void pseudopot_cell_vnl::init_vnl(UnitCell_pseudo &cell) { for(int is2=0;is2<2;is2++) { - soc.set_fcoef(l1, l2, - is1, is2, - m1, m2, - j1, j2, - it, ip, ip2); + complex coeff = complex(0.0,0.0); + for(int m=-l1-1;mlmaxkb ; + const int mj = soc.sph_ind(l2,j2,m,is2) + this->lmaxkb ; + coeff += soc.rotylm(m1,mi) * soc.spinor(l1,j1,m,is1)* + conj(soc.rotylm(m2,mj))*soc.spinor(l2,j2,m,is2); + } + soc.fcoef(it,is1,is2,ip,ip2) = coeff; } } } @@ -379,7 +398,7 @@ void pseudopot_cell_vnl::init_vnl(UnitCell_pseudo &cell) jl[ir] * cell.atoms[it].r[ir]; } double vqint; - Integral::Simpson_Integral(kkbeta, aux, cell.atoms[it].rab, vqint); + Mathzone::Simpson_Integral(kkbeta, aux, cell.atoms[it].rab, vqint); this->tab(it, ib, iq) = vqint * pref; } } @@ -605,7 +624,7 @@ void pseudopot_cell_vnl::init_vnl_alpha(void) // pengfei Li 2018-3-23 ucell.atoms[it].r[ir] * ucell.atoms[it].r[ir]; } double vqint; - Integral::Simpson_Integral(kkbeta, aux, ucell.atoms[it].rab, vqint); + Mathzone::Simpson_Integral(kkbeta, aux, ucell.atoms[it].rab, vqint); this->tab_alpha(it, ib, L, iq) = vqint * pref; } } diff --git a/ABACUS.develop/source/src_pw/VNL_in_pw.h b/ABACUS.develop/source/src_pw/pseudopot_cell_vnl.h similarity index 84% rename from ABACUS.develop/source/src_pw/VNL_in_pw.h rename to ABACUS.develop/source/src_pw/pseudopot_cell_vnl.h index ebca083bc3..4d69f64b0b 100644 --- a/ABACUS.develop/source/src_pw/VNL_in_pw.h +++ b/ABACUS.develop/source/src_pw/pseudopot_cell_vnl.h @@ -1,8 +1,12 @@ -#ifndef VNL_IN_PW_H -#define VNL_IN_PW_H +//========================================================== +// AUTHOR : Lixin He,mohan +// DATE : 2008-11-08 +//========================================================== +#ifndef PSEUDOPOT_CELL_VNL_H +#define PSEUDOPOT_CELL_VNL_H #include "tools.h" -#include "VL_in_pw.h" +#include "pseudopot_cell_vl.h" #include "../src_lcao/ORB_gen_tables.h" #include "wavefunc_in_pw.h" #include "unitcell_pseudo.h" @@ -32,9 +36,11 @@ class pseudopot_cell_vnl: public pseudopot_cell_vl double cell_factor; //LiuXh add 20180619 - int nkb; // total number of beta functions considering all atoms +// NAME : nkb(total number of beta functions, with struct.fact.) + int nkb; // be called in hm.hpw.init - int lmaxkb; // max angular momentum for non-local projectors +// NAME : lmaxkb(max angular momentum,(see pseudo_h)) + int lmaxkb; void init_vnl(UnitCell_pseudo &cell); @@ -58,7 +64,6 @@ class pseudopot_cell_vnl: public pseudopot_cell_vl int calculate_nqx(const double &ecutwfc,const double &dq); int nhm; - int lmaxq; matrix indv; // indes linking atomic beta's to beta's in the solid @@ -77,19 +82,16 @@ class pseudopot_cell_vnl: public pseudopot_cell_vl ComplexArray deeq_nc; //(:,:,:,:), the spin-orbit case realArray becsum; //(:,:,:,:), \sum_i f(i) //used in charge - ComplexMatrix vkb; // all beta functions in reciprocal space complex ***vkb1_alpha; complex ***vkb_alpha; - // other variables - complex Cal_C(int alpha, int lu, int mu, int L, int M); + complex Cal_C(int alpha, int lu, int mu, int L, int M); double CG(int l1, int m1, int l2, int m2, int L, int M); - void print_vnl(ofstream &ofs); ORB_gaunt_table MGT; }; -#endif // VNL_IN_PW +#endif // PSEUDOPOT_CELL_VNL_H diff --git a/ABACUS.develop/source/src_pw/pseudopot_upf.cpp b/ABACUS.develop/source/src_pw/pseudopot_upf.cpp new file mode 100644 index 0000000000..2b6a76f8fa --- /dev/null +++ b/ABACUS.develop/source/src_pw/pseudopot_upf.cpp @@ -0,0 +1,2298 @@ +//========================================================== +// Author: Lixin He,mohan +// DATE : 2009-02-26 +//========================================================== +#include "../src_io/output.h" +#include "pseudopot_upf.h" +#include +#include +#include +#include +#include +#include // Peize Lin fix bug about strcpy 2016-08-02 + +int Number[2]; + +using namespace std; + +Pseudopot_upf::Pseudopot_upf() +{ + this->els = new string[1]; + this->lchi = new int[1]; + this->oc = new double[1]; + + this->r = new double[1]; + this->rab = new double[1]; + this->vloc = new double[1]; + + this->kkbeta = new int[1]; + this->lll = new int[1]; + + this->rho_at = new double[1]; + this->rho_atc = new double[1]; + + this->nn = new int[1];//zhengdy-soc + this->jchi = new double[1]; + this->jjj = new double[1]; + + functional_error = 0;//xiaohui add 2015-03-24 +} + +Pseudopot_upf::~Pseudopot_upf() +{ + delete [] els; //header_15 + delete [] lchi; //header_16 + delete [] oc; //header_17 + + delete [] r; //mesh_1 + delete [] rab; //mesh_2 + delete [] vloc; //local_1 + + delete [] kkbeta; // nl_1 + delete [] lll; // nl_2 + + delete [] rho_at;// psrhoatom_1 + delete [] rho_atc; + + delete [] nn; + delete [] jjj; + delete [] jchi; +} + +int Pseudopot_upf::init_pseudo_reader(const string &fn) +{ + if(test_pp) TITLE("Pseudopot_upf","init"); + // First check if this pseudo-potential has spin-orbit information + ifstream ifs(fn.c_str(), ios::in); + + if (!ifs) + { + // can't find the file. + return 1; + } + + //cout << "global_pseudo_type =" << global_pseudo_type << endl; + if(global_pseudo_type=="auto") //{zws + { + set_pseudo_type(fn); + } //} + + // read in the .UPF type of pseudopotentials + if(global_pseudo_type=="upf") + { + int info = read_pseudo_upf(ifs); + //this->print_pseudo_upf(ofs_running); + return info; + } + // read in the .vwr type of pseudopotentials + else if(global_pseudo_type=="vwr") + { + int info = read_pseudo_vwr(ifs); + // this->print_pseudo_upf(ofs_running); + return info; + } + else if(global_pseudo_type=="upf201") + { + int info = read_pseudo_upf201(ifs); + //this->print_pseudo_upf(ofs_running); + return info; + } + + + + + return 0; +} + + +//---------------------------------------------------------- +// setting the type of the pseudopotential file +//---------------------------------------------------------- +int Pseudopot_upf::set_pseudo_type(const string &fn) //{zws add +{ + ifstream pptype_ifs(fn.c_str(), ios::in); + string dummy, strversion; + //int ierr = 0; + + if (pptype_ifs.good()) + { + getline(pptype_ifs,dummy); + //cout << "dummy : " << dummy << endl; + //if ( dummy == "" ) + //{ + // global_pseudo_type = "upf"; + //} + + stringstream wdsstream(dummy); + getline(wdsstream,strversion,'"'); + getline(wdsstream,strversion,'"'); + //cout << "strversi:" << strversion << endl; + + if ( trim(strversion) == "2.0.1" ) + { + global_pseudo_type = "upf201"; + } + else + { + global_pseudo_type = "upf"; + } + } + return 0; +} + +string& Pseudopot_upf::trim(string &in_str) +{ + static const string deltri = " \t" ; // delete tab or space + string::size_type position = in_str.find_first_of(deltri, position); + if (position == string::npos) + return in_str; + return trim(in_str.erase(position, 1) ); +} + +string Pseudopot_upf::trimend(string &in_str) +{ + const string &deltri =" \t" ; + string::size_type position = in_str.find_last_not_of(deltri)+1; + //cout << "--" << position << "--" << endl; + string tmpstr=in_str.erase(position); + //cout << "--" << tmpstr << "--" << endl; + return tmpstr.erase(0,tmpstr.find_first_not_of(deltri)); +} //}zws + + + +//---------------------------------------------------------- +// This code is used to read in vwr pseudopotential format, +// which is used in PEtot mostly. Now I only use LDA, so if +// PBE or other functionals are used, one needs to change +// the following code. The vwr format needs we to generate +// NL projectors by ourself. One way to check this is correct +// is to use opium to generate .ncpp pseudopotential first, +// which contains the same informaiton in vwr, then we had +// both UPF format from upftools in Quantum Espresso and +// we can write a short code to transform ncpp to vwr. +// Then compare the two results. +// mohan 2013-05-25 +//----------------------------------------------------------- +int Pseudopot_upf::read_pseudo_vwr(ifstream &ifs) +{ + ofs_running << " -------------------------------------------------" << endl; + cout << " READ IN VWR TYPE PSEUDOPOTENTIALS." << endl; + ofs_running << " Read in vwr type pseudopotentials " << endl; + + + // -------------------------------------- + // (1) read in data + // -------------------------------------- + this->dft[0]="SLA"; + this->dft[1]="PZ"; + this->dft[2]="NOGX"; + this->dft[3]="NOGC"; + this->pp_type="NC"; + this->tvanp=false; + ofs_running << " Always use PZ-LDA by now." << endl; + + + // (1) read in mesh + string value; + int length=0; + ifs >> value; length = value.find(","); value.erase(length,1); + mesh = std::atoi( value.c_str() ); + //the mesh should be odd, which is forced in Simpson integration + if(mesh%2==0) + { + mesh=mesh-1; + ofs_running << " Mesh number - 1, because we need odd number, \n this may affect some polar atomic orbitals." << endl; + } + ofs_running << setw(15) << "MESH" << setw(15) << mesh << endl; + // (2) read in nlcc: nonlinear core correction + ifs >> value; length = value.find(","); value.erase(length,1); + nlcc = std::atoi( value.c_str() ); + ofs_running << setw(15) << "NLCC" << setw(15) << nlcc << endl; + // (3) iatom : index for atom + ifs >> value; length = value.find(","); value.erase(length,1); + psd = value; + ofs_running << setw(15) << "ATOM" << setw(15) << psd << endl; + // (4) valence electron number + ifs >> value; length = value.find(","); value.erase(length,1); + zp = std::atoi( value.c_str() ); + ofs_running << setw(15) << "Z(VALENCE)" << setw(15) << zp << endl; + // (5) spd_loc, which local pseudopotential should I choose + ifs >> value; length = value.find(","); value.erase(length,1); + spd_loc = std::atoi( value.c_str() ); + ofs_running << setw(15) << "LOC(spd)" << setw(15) << spd_loc << endl; + // (6) read in the occupations + double* tmp_oc = new double[3]; + ifs >> value; length = value.find(","); value.erase(length,1); + tmp_oc[0]= std::atoi( value.c_str() ); + ifs >> value; length = value.find(","); value.erase(length,1); + tmp_oc[1]= std::atoi( value.c_str() ); + ifs >> value; length = value.find(","); value.erase(length,1); + tmp_oc[2]= std::atoi( value.c_str() ); + ofs_running << setw(15) << "OCCUPATION" << setw(15) << tmp_oc[0] + << setw(15) << tmp_oc[1] << setw(15) << tmp_oc[2] << endl; + // (7) spin orbital + ifs >> has_so; + + + // label to count the projector or atomic wave functions + getline(ifs,value); + int iref_s, iref_p, iref_d; + ifs >> iref_s >> iref_p >> iref_d; + ofs_running << setw(15) << "Vnl_USED" << setw(15) << iref_s + << setw(15) << iref_p << setw(15) << iref_d << endl; + if(spd_loc==1) iref_s=0; + else if(spd_loc==2) iref_p=0; + else if(spd_loc==3) iref_d=0; + ifs >> iTB_s >> iTB_p >> iTB_d; + ofs_running << setw(15) << "Orb_USED" << setw(15) << iTB_s + << setw(15) << iTB_p << setw(15) << iTB_d << endl; + + + // calculate the number of wave functions + this->nwfc = 0; + if(iTB_s) ++nwfc; + if(iTB_p) ++nwfc; + if(iTB_d) ++nwfc; + ofs_running << setw(15) << "NWFC" << setw(15) << nwfc << endl; + // allocate occupation number array for wave functions + delete[] this->oc; + delete[] els; + this->oc = new double[nwfc]; + els = new string[nwfc]; + // set the value of occupations + delete[] lchi; + lchi = new int[nwfc]; + int iwfc=0; + if(iTB_s){oc[iwfc]=tmp_oc[0];lchi[iwfc]=0;els[iwfc]="S";++iwfc;} + if(iTB_p){oc[iwfc]=tmp_oc[1];lchi[iwfc]=1;els[iwfc]="P";++iwfc;} + if(iTB_d){oc[iwfc]=tmp_oc[2];lchi[iwfc]=2;els[iwfc]="D";++iwfc;} + delete[] tmp_oc; + getline(ifs,value); + + + // global variables that will be used + // in other classes. + delete[] r; + delete[] rab; + delete[] vloc; + this->r = new double[mesh]; + this->rab = new double[mesh]; + this->vloc = new double[mesh]; + ZEROS(r,mesh); + ZEROS(rab,mesh); + ZEROS(vloc,mesh); + delete[] rho_at; + delete[] rho_atc; + rho_at = new double[mesh]; + rho_atc = new double[mesh]; + ZEROS(rho_at, mesh); + ZEROS(rho_atc, mesh); + // local variables in this function + this->vs = new double[mesh]; + this->vp = new double[mesh]; + this->vd = new double[mesh]; + this->ws = new double[mesh]; + this->wp = new double[mesh]; + this->wd = new double[mesh]; + ZEROS(vs,mesh); + ZEROS(vp,mesh); + ZEROS(vd,mesh); + ZEROS(ws,mesh); + ZEROS(wp,mesh); + ZEROS(wd,mesh); + string line; + if(spd_loc>0 && nlcc==0) + { + for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] + >> ws[ir] >> wp[ir] >> wd[ir]; + getline(ifs, line); + } + } + else if(spd_loc==0 && nlcc==0) + { + for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] + >> ws[ir] >> wp[ir] >> wd[ir] >> vloc[ir]; + getline(ifs, line); + } + } + else if(spd_loc>0 && nlcc==1) + { + for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] + >> ws[ir] >> wp[ir] >> wd[ir] >> rho_atc[ir]; + getline(ifs, line); + } + } + else if(spd_loc==0 && nlcc==1) + { + for(int ir=0; ir> r[ir] >> vs[ir] >> vp[ir] >> vd[ir] + >> ws[ir] >> wp[ir] >> wd[ir] >> vloc[ir] >> rho_atc[ir]; + getline(ifs, line); + } + } + // Hartree to Rydberg + for(int ir=0; ir 0.2 && (iTB_s==1 || iref_s==1)) {return 3;} + if( abs(unitp-1.0) > 0.2 && (iTB_p==1 || iref_p==1)) {return 3;} + if( abs(unitd-1.0) > 0.2 && (iTB_d==1 || iref_d==1)) {return 3;} + + + // calculate the phi*r*sqrt(4pi) + this->chi.create(nwfc,mesh); + for(int ir=0; irnbeta = 0; + if(iref_s==1) ++nbeta; // add one s projector + if(iref_p==1) ++nbeta; // add one p projector + if(iref_d==1) ++nbeta; // add one p projector + ofs_running << setw(15) << "NPROJ" << setw(15) << nbeta << endl; + this->nd = this->nbeta; + ofs_running << setw(15) << "N-Dij" << setw(15) << nd << endl; + // calculate the angular momentum for each beta + delete[] lll; + lll = new int[nbeta]; + int icount=0; + if(iref_s==1) {lll[icount]=0; ++icount;}// s projector + if(iref_p==1) {lll[icount]=1; ++icount;}// p projector + if(iref_d==1) {lll[icount]=2; ++icount;}// p projector + for(int i=0; i integration must have 4pi, + // this 4pi is also needed in < phi | phi > = 1 integration. + // However, this phi has sqrt(sphi) already because I + // found < phi | phi > = 1 directly. + ofs_running << " Projector index = " << ib+1 << ", L = " << lnow << endl; + for(int ir=2; ir=0.0) dion(ib,ib) = 1.0; + //!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + // suppose wave function have sqrt(4pi) already + //!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + coef=1.0/sqrt(abs(coef)); + ofs_running << setw(25) << "1/sqrt()" << setw(15) << coef << endl; + for(int ir=0; ir2) + { +// beta(ib,ir) *= 0.0; // for test, disable Non-local + } + // --------- FOR TEST --------- + } + + } + + // print out the projector. + /* + ofs_running << " Nonlocal projector : " << endl; + for(int ir=0; irhas_so = false; + + //addinfo_loop + ifs.rdstate(); + + while (ifs.good()) + { + ifs >> dummy; + if(dummy=="") + { + ierr = 1; + break; + } + ifs.rdstate(); + } + + if (ierr == 1) + { + has_so = true; + } + + // Search for Header + // This version doesn't use the new routine SCAN_BEGIN + // because this search must set extra flags for + // compatibility with other pp format reading + + ierr = 0; + + ifs.clear(); + ifs.seekg(0); + ifs.rdstate(); + + // header_loop: + while (ifs.good()) + { + ifs >> dummy; + if(dummy=="") + { + ierr = 1; + read_pseudo_header(ifs); + SCAN_END(ifs, ""); + break; + } + } + + if (ierr == 0) + { + // 2: something in pseudopotential file not match. + return 2; + } + + // Search for mesh information + if ( SCAN_BEGIN(ifs, "") ) + { + read_pseudo_mesh(ifs); + SCAN_END(ifs, ""); + } + + // If present, search for nlcc + if (this->nlcc) + { + SCAN_BEGIN(ifs, ""); + read_pseudo_nlcc(ifs); + SCAN_END(ifs, ""); + } + + // Search for Local potential + SCAN_BEGIN(ifs, ""); + read_pseudo_local(ifs); + SCAN_END(ifs, ""); + + // Search for Nonlocal potential + SCAN_BEGIN(ifs, ""); + read_pseudo_nl(ifs); + SCAN_END(ifs, ""); + + // Search for atomic wavefunctions + SCAN_BEGIN(ifs, ""); + read_pseudo_pswfc(ifs); + SCAN_END(ifs, ""); + + // Search for atomic charge + SCAN_BEGIN(ifs, ""); + read_pseudo_rhoatom(ifs); + SCAN_END(ifs, ""); + + // Search for add_info + if (has_so) + { +// WARNING_QUIT("read_pseudo_upf","Can't read UPF containing spin-orbital term."); + SCAN_BEGIN (ifs,"");//added by zhengdy-soc + read_pseudo_so (ifs); + SCAN_END (ifs,""); + } + + ifs.clear(); + ifs.seekg(0); + + // return 0: read in sucessfully. + return 0; +}// end subroutine read_pseudopot_upf + +void Pseudopot_upf::read_pseudo_header(ifstream &ifs) +{ + READ_VALUE(ifs, this->nv);// Version number + READ_VALUE(ifs, this->psd);// Element label + + // Type of pseudo : NC or US + READ_VALUE(ifs, this->pp_type); + if(pp_type=="US") + { + this->tvanp = true; + } + else if(pp_type=="NC") + { + this->tvanp = false; + } + else + { + // A bug here!!! can't quit together. + cout << " pp_type=" << pp_type << endl; + WARNING_QUIT("Pseudopot_upf::read_pseudo_header","unknown pseudo type"); + } + + // If use nlcc + string nlc; + READ_VALUE(ifs, nlc); + + if (nlc == "T") + { + this->nlcc = true; + } + else + { + this->nlcc = false; + } + + // mohan modify 2009-12-15 + ifs >> dft[0] >> dft[1] >> dft[2]; + READ_VALUE(ifs, this->dft[3]); + + // dft functional enforced to modify + // mohan add 2010-07-15 + if(DFT_FUNCTIONAL!="none") + { + /*xiaohui modify 2015-03-24 + dft[0] = DFT_FUNCTIONAL; + dft[1] = DFT_FUNCTIONAL; + dft[2] = DFT_FUNCTIONAL; + dft[3] = DFT_FUNCTIONAL; + xiaohui modify 2015-03-24*/ + + //xiaohui add 2015-03-23 + string dft_functional; + if(dft[1] == "PZ") + { + dft_functional = "lda"; + } + else if(dft[1] == "PW") + { + dft_functional = "pbe"; + } + + if(dft_functional != DFT_FUNCTIONAL) + { + functional_error = 1; + + cout << " dft_functional readin is: " << DFT_FUNCTIONAL << endl; + cout << " dft_functional in pseudopot file is: " << dft_functional << endl; + ofs_warning << " dft_functional readin is: " << DFT_FUNCTIONAL << endl; + ofs_warning << " dft_functional in pseudopot file is: " << dft_functional << endl; + //WARNING_QUIT("Pseudopot_upf::read_pseudo_header","input xc functional does not match that in pseudopot file"); + } + } + + READ_VALUE(ifs, this->zp); + READ_VALUE(ifs, this->etotps); + + ifs >> this->ecutwfc >> this->ecutrho; + ifs.ignore(75, '\n'); + + READ_VALUE(ifs, this->lmax); + READ_VALUE(ifs, this->mesh); + + ifs >> this->nwfc >> this->nbeta ; + ifs.ignore(75, '\n'); + ifs.ignore(75, '\n'); + + delete[] els; + delete[] lchi; + delete[] oc; + this->els = new string[nwfc]; + this->lchi = new int[nwfc]; + this->oc = new double[nwfc]; + + ZEROS(lchi, nwfc); // angular momentum of each orbital + ZEROS(oc, nwfc);//occupation of each orbital + + for(int i=0;i> els[i] >> this->lchi[i] >> this->oc[i]; + } + return; +} + +void Pseudopot_upf::read_pseudo_mesh(ifstream &ifs) +{ + assert(mesh>0); + + delete[] r; + delete[] rab; + this->r = new double[mesh]; + this->rab = new double[mesh]; + ZEROS(r,mesh); + ZEROS(rab,mesh); + + int ir = 0; + + if( SCAN_BEGIN(ifs, "", false) ) + { + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->r[ir]; + } + SCAN_END(ifs, ""); + } + + if( SCAN_BEGIN(ifs, "", false) ) + { + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->rab[ir]; + } + SCAN_END(ifs, ""); + } + return; +} + +void Pseudopot_upf::read_pseudo_nlcc(ifstream &ifs) +{ + assert(mesh>0); + delete[] rho_atc; + this->rho_atc = new double[mesh]; + ZEROS(rho_atc, mesh); + for (int ir = 0;ir < mesh;ir++) + { + ifs >> this->rho_atc[ir]; + } + return; +} + +void Pseudopot_upf::read_pseudo_local(ifstream &ifs) +{ + assert(mesh>0); + delete[] vloc; + this->vloc = new double[mesh]; + ZEROS(vloc, mesh); + + for (int ir = 0;ir < mesh;ir++) + { + ifs >> this->vloc[ir]; + } + + + // for test +/* + ofstream ofs("vloc_UPF.dat"); + for(int ir=0; irnqf = 0; +// this->nqlc = 0; + delete[] kkbeta; + delete[] lll; + this->kkbeta = new int[1]; + this->lll = new int[1]; + this->beta.create(1, 1); + this->dion.create(1, 1); +// this->rinner = new double[lmax]; +// this->qqq.create(1, 1); +// this->qfunc.create(1, 1, mesh); +// this->qfcoef.create(1, 1, 1, lmax); + return; + } + else + { + delete[] kkbeta; + delete[] lll; + this->kkbeta = new int[nbeta]; + this->lll = new int[nbeta]; + this->beta.create(nbeta , mesh); + this->dion.create(nbeta , nbeta); + + for(int i=0;i", false); + ifs >> idum; + READ_VALUE(ifs, this->lll[i]);// nl_1 + READ_VALUE(ifs, this->kkbeta[i]);// nl_2 + // number of mesh points for projectors + + for (ir=0;ir> this->beta(i, ir);// nl_3 + + // --------- FOR TEST --------- + // mohan test bug + if(i>2) + { + beta(i,ir) = 0.0; + } + // --------- FOR TEST --------- + } + SCAN_END(ifs, ""); + } + + // DIJ + SCAN_BEGIN(ifs, "", false); + READ_VALUE(ifs, this->nd);//nl_4 + for (int i=0; ind; i++) + { + double swap; + ifs >> nb >> mb >> swap; + nb--; + mb--; + assert( nb >= 0); // mohan add 2011-03-10 + assert( mb >= 0); + this->dion(mb, nb) = swap;// nl_5 + this->dion(nb, mb) = swap; + } + SCAN_END(ifs, ""); + + // QIJ + if (tvanp) + { + WARNING_QUIT("read_pseudo_nl","Ultra Soft Pseudopotential not available yet."); + /* + SCAN_BEGIN(ifs, "", false); + ifs >> this->nqf;//nl_6 + int xx = (this->nqf > 1) ? this->nqf : 1; + ifs.ignore(75, '\n'); + this->nqlc = 2 * lmax + 1; + this->rinner = new double[nqlc](); + + this->qqq.create(nbeta , nbeta); + this->qqq.zero_out(); + + this->qfunc.create(nbeta , nbeta , mesh); + this->qfcoef.create(nbeta , nbeta , nqlc , xx); + + if (nqf != 0) + { + SCAN_BEGIN(ifs, "", false); + + for (i = 0;i < nqlc;i++) + { + ifs >> idum >> rinner[i]; + } + + SCAN_END(ifs, ""); + } + + for (int nb = 0;nb < nbeta;nb++) + { + for (int mb = nb;mb < nbeta;mb++) + { + ifs >> idum >> idum >> ldum; + ifs.ignore(75, '\n'); + + if (ldum != lll[mb]) + { + cerr << " read_pseudo_nl inconsistent angular momentum for Q_ij \n "; + } + + ifs >> x; + + this->qqq(nb, mb) = x; + ifs.ignore(75, '\n'); + + // "Q_int" + // qqq.assign(mb , nb , x); + this->qqq(mb, nb) = x; + + for (n = 0;n < mesh;n++) + { + ifs >> x; + this->qfunc(mb , nb , n) = x ; + } + + for (n = 0;n < mesh;n++) + { + x = this->qfunc(mb,nb,n); // bad idea! + this->qfunc(nb,mb,n) = x; + } + + // QFCOEF + if (nqf > 0) + { + SCAN_BEGIN(ifs, "", false); + for (lp = 0;lp < nqlc;lp++) + { + for (i = 1;i < nqf;i++) + { + ifs >> x; + this->qfcoef(nb , mb , lp , i) = x; + } + } + SCAN_END(ifs, ""); + } + } + } + SCAN_END(ifs, ""); + */ + } + else // not tvanp + { +// this->nqf = 1;//nl_6 +// this->nqlc = 2 * lmax + 1;//nl_7 +// this->rinner = new double[nqlc]();//nl_8 +// this->qqq.create(nbeta , nbeta);//nl_9 +// this->qqq.zero_out(); +// this->qfunc.create(nbeta , nbeta , mesh);//nl_10 +// this->qfcoef.create(nbeta , nbeta , nqlc , nqf);//nl_11 + } + } + return; +} + +void Pseudopot_upf::read_pseudo_pswfc(ifstream &ifs) +{ + this->chi.create(this->nwfc, this->mesh); + for (int i=0;i> OrbitalName >> BelongToL >> occupation >> dummy; + for (int ir = 0;ir < mesh;ir++) + { + ifs >> this->chi(i, ir); + } + } + return; +} + +void Pseudopot_upf::read_pseudo_rhoatom(ifstream &ifs) +{ + delete[] rho_at; + this->rho_at = new double[mesh]; + ZEROS(rho_at, mesh); + for (int ir = 0;ir < mesh;ir++) + { + ifs >> this->rho_at[ir]; + } + return; +} + +void Pseudopot_upf::read_pseudo_so(ifstream &ifs) +{ + //read soc info from upf, added by zhengdy-soc + if(!this->has_so) return; + delete[] nn; + delete[] jchi; + delete[] jjj; + this->nn = new int[nwfc]; + this->jchi = new double[nwfc]; + this->jjj = new double[nbeta]; + ZEROS(nn,nwfc); + ZEROS(jchi,nwfc); + ZEROS(jjj,nbeta); + //RELWFC + for(int nw=0;nw< nwfc;nw++) + { + ifs >> this->els[nw] >>this->nn[nw] >> this->lchi[nw] >> this->jchi[nw] >> this->oc[nw]; + if(this->lchi[nw]-this->jchi[nw]-0.5>1e-7 && this->lchi[nw]-this->jchi[nw]-0.5<1e-7) + { + cout<<"Ignore ADDINFO section"<has_so = 0; + } + } + //RELBETA + for(int nb = 0;nb < nbeta;nb++) + { + ifs >> this->lll[nb] >> this->jjj[nb]; + if(this->lll[nb]-this->jjj[nb]-0.5>1e-7 && this->lll[nb]-this->jjj[nb]-0.5<1e-7) + { + cout<<"Ignore ADDINFO section"<has_so = 0; + } + } + return; +} + +/* +// +// This routine reads from the new UPF file, +// and the total angual momentum jjj of the beta and jchi of the +// wave-functions. +void Pseudopot_upf::read_pseudo_addinfo(ifstream &ifs) +{ + for (int i = 0;i < 6;i++) + { + ifs.ignore(75, '\n'); + } + + int nb = 0; + + this->nn = new int[nwfc](); + this->rcut = new double[nwfc](); + this->rcutus = new double[nwfc](); + this->epseu = new double[nwfc](); + this->jchi = new double[nwfc](); + this->jjj = new double[nbeta](); + + char s[10]; + + for (nb = 0; nb < nwfc;nb++) + { + ifs >> s >> this->nn[nb] >> this->lchi[nb] >> this->jchi[nb] >> this->oc[nb]; + this->els[nb] = s; + } + + + for (nb = 0; nb < nbeta;nb++) + { + ifs >> lll[nb] >> jjj[nb]; + } + + ifs >> xmin >> rmax >> zmesh >> dx; + +// cerr<< " read_pseudo_addinfo Reading pseudo file \n"; +} +*/ + +void Pseudopot_upf::print_pseudo_upf(ofstream &ofs) +{ + TITLE("Pseudopot_upf","print_pseudo_upf"); + ofs << " ==== read_pseudo_upf === " << endl; + + // print header + ofs << " has_so: " << has_so << endl; + ofs << " Version number : " << nv << endl; + ofs << " Element label : " << psd << endl; + ofs << " pp_type: " << pp_type << endl; + ofs << " tvanp: " << tvanp << endl; + ofs << " nlcc: " << nlcc << endl; + ofs << " dft: " << dft[0] << " " << dft[1] << " " << dft[2] << " " << dft[3] << endl; + ofs << " zp: " << zp << endl; + ofs << " etotps: " << etotps << endl; + ofs << " ecutwfc: " << ecutwfc << endl; + ofs << " ecutrho: " << ecutrho << endl; + ofs << " lmax: " << lmax << endl; + ofs << " mesh: " << mesh << endl; + ofs << " nwfc: " << nwfc << endl; + ofs << " nbeta: " << nbeta << endl; + for(int i=0; i> dummy; + // We start from PP_Header + if(dummy=="> word; //element //replaced with the code below + //{ + // if(word == "element=\"") + // { + // ifs >> word; + // get_char(word); + // this->psd = word.substr(0,Number[0]); + // } + // else + // { + // get_char(word); + // this->psd = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + // } + // cout << "psd = " << this->psd << endl; + //} + READ_VALUE(ifs, word); //{zws add + stringstream wdsstream(word); + getline(wdsstream,this->psd,'"'); + getline(wdsstream,this->psd,'"'); //}zws + //cout << " this->psd = " << this->psd << endl; + + ifs >> word; // pseudo_type + { + if(word == "pseudo_type=\"") + { + ifs >> word; + get_char(word); + this->pp_type = word.substr(0,Number[0]); + } + else + { + get_char(word); + this->pp_type = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + } + //cout << "pp_type = " << this->pp_type << endl; + } + + if(pp_type!="NC") + { + //cout << " pp_type=" << pp_type << endl; + WARNING_QUIT("Pseudopot_upf::read_pseudo_header","unknown pseudo type"); + } + + READ_VALUE(ifs, word); // relativistic + READ_VALUE(ifs, word); // is_ultrasoft + if ( word.find("\"T\"") < word.length() ) // zws add 20160108 + { + cout << "\n WARNING: ULTRASOFT PSEUDOPOTENTIAL IS NOT SUPPORTED !!! \n" << endl; + } + READ_VALUE(ifs, word); // is_paw + if ( word.find("\"T\"") < word.length() ) + { + cout << "\n WARNING: PAW PSEUDOPOTENTIAL IS NOT SUPPORTED !!! \n" << endl; + } + + READ_VALUE(ifs, word); // is_coulomb + ifs >> word; // has_so + string so; + //cout << "word = " << word << endl; + { + if(word == "has_so=\"") + { + ifs >> word; + get_char(word); + so = word.substr(0,Number[0]); + } + else + { + get_char(word); + so = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + } + //cout << "so = " << so << endl; + } + + if (so == "T") + { + this->has_so = true; + } + else + { + this->has_so = false; + } + + READ_VALUE(ifs, word); // has_wfc + READ_VALUE(ifs, word); // has_gipaw + string nlc; + //char p[13] = "paw_as_gipaw"; + ifs >> word; // paw_as_gipaw? + //cout << "word.substr(0,30) = " << word.substr(0,30) << "."<< endl; + if( word.substr(0,13) == "paw_as_gipaw" ) + { + ONCVPSP = 0; + ifs >> word; // core_correction + if(word == "core_correction=\"") + { + ifs >> word; + get_char(word); + nlc = word.substr(0,Number[0]); + } + else + { + get_char(word); + nlc = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + } + + } + else + { + ONCVPSP = 1; // Generated using ONCVPSP code by D. R. Hamann, SG15 DOJO + if(word == "core_correction=\"") + { + ifs >> word; + get_char(word); + nlc = word.substr(0,Number[0]); + } + else + { + get_char(word); + nlc = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + } + + } + + //cout << "nlc = " << nlc << endl; + + if (nlc == "T") + { + this->nlcc = true; + } + else + { + this->nlcc = false; + } + + READ_VALUE(ifs, word); // functional + //cout << "word = " << word << endl; +// this->dft[0]="SLA"; +// this->dft[1]="PZ"; +// this->dft[2]="NOGX"; +// this->dft[3]="NOGC"; + string funcstr; //{zws 01-06-16 + wdsstream.str(""); + wdsstream.clear(); + wdsstream << word; + for ( int idft = 0; idft < 2; idft++) + { + getline(wdsstream,funcstr,'"'); + } + wdsstream.str(""); + wdsstream.clear(); + wdsstream << funcstr; + //cout << " DFT : " ; + for( int idft = 0; idft < 4; idft++ ) + { + getline(wdsstream,dft[idft],'-'); + //cout << dft[idft] << " " ; + } + //cout << endl; //}zws 01-06-16 + + + //getline(ifs, word); + //cout << "word = " << word << endl; + do // zws begin from cutoff (rho/wfc) + { + getline(ifs, word); + //cout << "word = " << word << endl; + word.erase(0,word.find_first_not_of(" ") ); + word.erase(word.find_last_not_of(" ")+1 ); + //word = trim(word); + //cout << "trim(word) = " << word << endl; + get_char(word); + //cout << " Number = " << Number[0] << ", " << Number[1] << endl; + //cout << word.substr(0,Number[0]) << "__" << word.substr(Number[0]+1, Number[1]-Number[0]-1) << endl; + dummy = word.substr(0,Number[0]) ; + //cout << " dummy = " << dummy << endl; + if ( dummy == "z_valence=" ) { + this->zp = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + //cout << "zp = " << this->zp << endl; + } + else if ( dummy == "total_psenergy=" ) { + this->etotps = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + //cout << "etotps = " << this->etotps << endl; + } + else if ( dummy == "rho_cutoff=" ){ + //cout << " rho_cutoff = " << word.substr(Number[0]+1, Number[1]-Number[0]-1) << endl; + } + else if ( dummy == "wfc_cutoff=" ) { + //cout << " wfc_cutoff = " << word.substr(Number[0]+1, Number[1]-Number[0]-1) << endl; + } + else if ( dummy == "l_max=" ) { + this->lmax = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + else if ( dummy == "mesh_size=" ) { + this->mesh = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + else if ( dummy == "number_of_wfc=" ) { + this->nwfc = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + else if ( dummy == "number_of_proj=" ) { + this->nbeta = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + //break; + + }while( word.substr(word.length()-1, 1) !=">" ); + //cout << "word.substr(word.length()-1, 1)=" << word.substr(word.length()-1, 1) << endl; + //exit(0); + + + //ifs >> word; // zp + ////cout << "word = " << word << endl; + //{ + // if(word == "z_valence=\"") + // { + // ifs >> word; + // get_char(word); + // this->zp = atoi(word.substr(0,Number[0]).c_str()); + // } + // else + // { + // get_char(word); + // this->zp = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + // } + // //cout << "zp = " << this->zp << endl; + //} + + //ifs >> word; // total_psenergy + //{ + // if(word == "total_psenergy=\"") + // { + // ifs >> word; + // get_char(word); + // this->etotps = atof(word.substr(0,Number[0]).c_str()); + // } + // else + // { + // get_char(word); + // this->etotps = atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + // } + // //cout << "etotps = " << this->etotps << endl; + //} + ////cout << " word (total_psenergy) = " << word << endl; + + + //if(ONCVPSP == 0) //zws modify 20160108 + //{ + // READ_VALUE(ifs, word); // wfc_cutoff + // //cout << "word = " << word << endl; + //} + //READ_VALUE(ifs, word); // rho_cutoff + //cout << "word (cutoff) = " << word << endl; + + + //ifs >> word; // lmax + ////cout << "word (lmax) = " << word << endl; + //{ + // if(word == "l_max=\"") + // { + // ifs >> word; + // get_char(word); + // this->lmax = atoi(word.substr(0,Number[0]).c_str()); + // } + // else + // { + // get_char(word); + // this->lmax = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + // } + + //} + + ////cout << "lmax = " << this->lmax << endl; + + //if(ONCVPSP == 0) + //{ + // READ_VALUE(ifs, word); // l_max_rho + //} + + //READ_VALUE(ifs, word); // l_local + + //ifs >> word; // mesh_size + ////cout << "word (mesh) = " << word << endl; + //{ + // if(word == "mesh_size=\"") + // { + // ifs >> word; + // get_char(word); + // this->mesh = atoi(word.substr(0,Number[0]).c_str()); + // } + // else + // { + // get_char(word); + // this->mesh = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + // } + // //cout << "mesh = " << this->mesh << endl; + //} + + + + //ifs >> word; // number_of_wfc + ////cout << "word = " << word << endl; + //{ + // if(word == "number_of_wfc=\"") + // { + // ifs >> word; + // get_char(word); + // this->nwfc = atoi(word.substr(0,Number[0]).c_str()); + + // } + // else + // { + // get_char(word); + // this->nwfc = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + // } + // //cout << "nwfc = " << this->nwfc << endl; + //} + // + //ifs >> word; // number_of_proj + ////cout << "word = " << word << endl; + //{ + // if(word == "number_of_proj=\"") + // { + // ifs >> word; + // get_char(word); + // this->nbeta = atoi(word.substr(0,Number[0]).c_str()); + + // } + // else + // { + // get_char(word); + // this->nbeta = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + // } + // //cout << "nbeta = " << this->nbeta << endl; + //} + + + // READ Mesh + if(ONCVPSP == 0) + { + SCAN_BEGIN(ifs, ""); + } + + assert(mesh>0); + if(ONCVPSP == 0) + { + ifs >> word; // dx + ifs >> word; // mesh + ifs >> word; // xmin + ifs >> word; // rmax + ifs >> word; // zmesh + } + + SCAN_BEGIN(ifs, "> rmesh0; +// if ( abs(rmesh0) < 1.0e-15 ) +// { +// mesh -= 1; +// nmeshdel += 1; +// } +// cout << " mesh =" << mesh << endl; +// if (mesh%2 == 0) +// { +// mesh -= 1; +// nmeshdel += 1; +// } //}zws add 20160108 +// cout << " nmeshdel =" << nmeshdel << endl; + + + delete[] r; + delete[] rab; + this->r = new double[mesh]; + this->rab = new double[mesh]; + ZEROS(r,mesh); + ZEROS(rab,mesh); + + +// if (nmeshdel == 0) //{zws add160108 delete160328 +// { +// this->r[0] = rmesh0; +// for (ir = 1;ir < mesh;ir++) +// { +// ifs >> this->r[ir]; +// } +// } +// else +// { +// for ( int idel=0; idel < nmeshdel-1; idel++) +// { +// cout << "skip " << nmeshdel << "grid point(s) in PP mesh" << endl; +// double tmpdel; +// ifs >> tmpdel; +// } +// for (ir = 0;ir < mesh;ir++) +// { +// ifs >> this->r[ir]; +// } +// } //}zws 20160108 + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->r[ir]; + } + SCAN_END(ifs, ""); + + SCAN_BEGIN(ifs, "> tmpdel; +// } //}zws add 20160108 + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->rab[ir]; + } + SCAN_END(ifs, ""); + SCAN_END(ifs, ""); + + // READ NLCC + if (this->nlcc) + { + SCAN_BEGIN(ifs, "0); + delete[] rho_atc; + this->rho_atc = new double[mesh]; + ZEROS(rho_atc, mesh); +// for ( int idel=0; idel < nmeshdel; idel++) //{zws add 20160108 +// { +// double tmpdel; +// ifs >> tmpdel; +// } //}zws add 20160108 + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->rho_atc[ir]; + } + SCAN_END(ifs, ""); + + } + + // READ VLOCAL + SCAN_BEGIN(ifs, "0); + delete[] vloc; + this->vloc = new double[mesh]; + ZEROS(vloc, mesh); + +// for ( int idel=0; idel < nmeshdel; idel++) //{zws add 20160108 +// { +// double tmpdel; +// ifs >> tmpdel; +// } //}zws add 20160108 + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->vloc[ir]; + } + + SCAN_END(ifs, ""); + + // READ NONLOCAL + SCAN_BEGIN(ifs, ""); + + delete[] kkbeta; + delete[] lll; + this->kkbeta = new int[nbeta]; + this->lll = new int[nbeta]; + this->beta.create(nbeta , mesh); + this->dion.create(nbeta , nbeta); + + for(i=0;i> word; //number + ifs >> word; //type + //cout << "word = " << word << endl; + if(word == "type=\"") + { + ifs >> word; + } + ifs >> word; //size + //cout << "word = " << word << endl; + if(word == "size=\"") + { + ifs >> word; + } + + ifs >> word; //columns + //cout << "word = " << word << endl; + if(word == "columns=\"") + { + ifs >> word; + } + + ifs >> word; //index + //cout << "word = " << word << endl; + { + if(word == "index=\"") + { + ifs >> word; + get_char(word); + //idum = atoi(word.substr(0,Number[0]).c_str()); + } + else + { + get_char(word); + //idum = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + //cout << "idum = " << idum << endl; + } + + if(ONCVPSP == 0) + { + ifs >> word; //label + } + + ifs >> word; //angular_momentum + //cout << "word = " << word << endl; + { + if(word == "angular_momentum=\"") + { + ifs >> word; + get_char(word); + this->lll[i] = atoi(word.substr(0,Number[0]).c_str()); + + } + else + { + get_char(word); + this->lll[i] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + //cout << "lll[i] = " << this->lll[i] << endl; + } + + ifs >> word; //cutoff_radius_index + //cout << "word = " << word << endl; + { + if(word == "cutoff_radius_index=\"") + { + ifs >> word; + get_char(word); + this->kkbeta[i] = atoi(word.substr(0,Number[0]).c_str()); + + } + else + { + get_char(word); + this->kkbeta[i] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + //cout << "kkbeta[i] = " << this->kkbeta[i] << endl; + } + + if(ONCVPSP ==0) + { + ifs >> word; //cutoff_radius + ifs >> word; //ultrasoft_cutoff_radius + } + else + { + READ_VALUE(ifs, word); // cutoff_radius + } + + +// for ( int idel=0; idel < nmeshdel; idel++) //{zws add 20160108 +// { +// double tmpdel; +// ifs >> tmpdel; +// } //}zws add 20160108 + for (ir=0;ir> this->beta(i, ir); + + } + + ifs >> word; //number + //cout << "word = " << word << endl; + + } + + // READ DIJ + SCAN_BEGIN(ifs, "nd = nbeta * nbeta; + for(i=0;i> dion(i,j); + if ( i != j && dion(i,j) != 0.0 ) + { + cout << " error: for i != j, Dij of Pseudopotential must be 0.0 " << endl; + exit(1); + } + } + SCAN_END(ifs, ""); + + SCAN_END(ifs, ""); + + // READ PSWFC + SCAN_BEGIN(ifs, ""); + + delete[] els; + delete[] lchi; + delete[] oc; + this->els = new string[nwfc]; + this->lchi = new int[nwfc]; + this->oc = new double[nwfc]; + ZEROS(lchi, nwfc); // angular momentum of each orbital + ZEROS(oc, nwfc);//occupation of each orbital + + //cout << " nwfc = " << this->nwfc << ", mesh = " << this->mesh << endl; + this->chi.create(this->nwfc, this->mesh); + for (i=0;i> word; // number + //cout << " word (number) = " << word << endl; + ifs >> word; // type + ifs >> word; // size + //cout << " word (size) = " << word << endl; + { + if(word == "size=\"") + { + ifs >> word; + word = "\"" + word ; + } + } + //cout << " word (size) = " << word << endl; + ifs >> word; // columns + //cout << " word (columns) = " << word << endl; + ifs >> word; // index + + ifs >> word; // occupation + { + if(word == "occupation=\"") + { + ifs >> word; + word = "\"" + word ; + } + get_char(word); + oc[i] = atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + //cout << "oc[i] = " << oc[i] << endl; + } + + ifs >> word; // pseudo_energy + //cout << " word (pseudo) = " << word << endl; + { + if(word == "pseudo_energy=\"") + { + ifs >> word; + word = "\"" + word ; + } + get_char(word); + //cout << "word pseudo_energy = " << word << endl; + } + + ifs >> word; // label + //cout << "word = " << word << endl; + { + if(word == "label=\"") + { + ifs >> word; + word = "\"" + word ; + } + get_char(word); + els[i] = word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + //cout << "els[i] = " << els[i] << endl; + } + + + ifs >> word; // l + //cout << " word (l) = " << word << endl; + { + if(word == "l=\"") + { + ifs >> word; + word = "\"" + word ; + } + get_char(word); + lchi[i] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + //cout << " lchi[i] = " << lchi[i] << endl; + } + + ifs >> word; // > + //cout << " word (>) = " << word << endl; + if ( word != ">" ) + { + cout << " error: bad end while reading CHI" << i << " of PSWFC" << endl; + exit(1); + } + + //ifs >> word; // n + //cout << "word n = " << word << endl; + //ifs >> word; // pseudo_energy + //cout << "word pseudo_energy = " << word << endl; + //ifs >> word; // cutoff_radius + //cout << "word cutoff_radius = " << word << endl; + //ifs >> word; // ultrasoft_cutoff_radius + //cout << "word ultrasoft_cutoff_radius = " << word << endl; + + +// for ( int idel=0; idel < nmeshdel; idel++) //{zws add 20160108 +// { +// double tmpdel; +// ifs >> tmpdel; +// } //}zws add 20160108 + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->chi(i, ir); + } + ifs >> word; // number + } + + SCAN_END(ifs, ""); + + // READ RHOATOM + SCAN_BEGIN(ifs, "rho_at = new double[mesh]; + ZEROS(rho_at, mesh); + +// for ( int idel=0; idel < nmeshdel; idel++) //{zws add 20160108 +// { +// double tmpdel; +// ifs >> tmpdel; +// } //}zws add 20160108 + for (ir = 0;ir < mesh;ir++) + { + ifs >> this->rho_at[ir]; + } + SCAN_END(ifs, ""); + + SCAN_BEGIN(ifs, ""); +//added by zhengdy-soc + delete[] this->jchi; + delete[] this->jjj; + delete[] this->nn; + this->jchi = new double [nwfc]; + this->jjj = new double [nbeta]; + this->nn = new int [nwfc]; + ZEROS(jchi,nwfc); + ZEROS(jjj,nbeta); + ZEROS(nn,nwfc); + for(int round=0;round<2;round++){ + ifs>>word; + if(word==">word; //RELBETA + ifs>>word; //index + ifs>>word; //lll + get_char(word); + this->lll[nb] = atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + ifs>>word; //jjj + get_char(word); + this->jjj[nb] = atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + } + } + else if(word==">word; //RELWFC + ifs>>word; //index + ifs>>word; //els + get_char(word); + this->els[nw]= word.substr(Number[0]+1,(Number[1]-Number[0]-1)); + ifs>>word; //nn + get_char(word); + this->nn[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + ifs>>word; //lchi + get_char(word); + this->lchi[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + ifs>>word; //jchi + get_char(word); + this->jchi[nw]= atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + ifs>>word; //oc + get_char(word); + this->oc[nw]= atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + + } + } + else{ + for(int nw = 0;nw>word;//RELWFC + ifs>>word; //index + ifs>>word; //lchi + get_char(word); + this->lchi[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + ifs>>word; //jchi + get_char(word); + this->jchi[nw]= atof(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + ifs>>word; + get_char(word); + this->nn[nw]= atoi(word.substr(Number[0]+1,(Number[1]-Number[0]-1)).c_str()); + + } + } + } + else if(round==0){ + this->has_so = 0; +// cout<<"ignore SPIN_ORB part!"<"); + + if (mesh%2 == 0) //{zws add 20160328 + { + mesh -= 1; + } + //cout << " mesh =" << mesh << endl; //} + + + SCAN_END(ifs, ""); + break; + } + } + return 0; +} + + +void Pseudopot_upf::get_char( string ss) +{ + int i, q; + //char b[1]; //LiuXh 20171109 + char b='\"'; //LiuXh 20171109 + q =0; + //strcpy(b,"\""); //LiuXh 20171109 + + for(i=0;i<200;i++) + { + //if(ss[i]== b[0]) //LiuXh 20171109 + if(ss[i]== b) //LiuXh 20171109 + { + Number[q] = i; + q++; + } + + } + + return; +} + +/*string Pseudopot_upf::get_string( char ss[]) +{ + int n[2], i, q; + char b[1], ssss[200]; + string sss; + q =0; + strcpy(b,"\""); + + for(i=0;i<200;i++) + { + if(ss[i]== b[0]) + { + n[q] = i; + q++; + } + + } + + for(i=0;i<(n[1]-n[0]-1);i++) + { + + ssss[i] = ss[(n[0]+i+1)]; + } + cout << "ssss = " << ssss << endl; + sss.assign(ssss); + cout << "sss = " << sss << endl; + return sss; + +} + +int Pseudopot_upf::get_int( char ss[]) +{ + int n[2], i, q, m; + char b[1],sss[200]; + q =0; + strcpy(b,"\""); + + for(i=0;i<200;i++) + { + if(ss[i]== b[0]) + { + n[q] = i; + q++; + } + + } + + for(i=0;i<(n[1]-n[0]-1);i++) + { + + sss[i] = ss[(n[0]+i+1)]; + } + m = atoi(sss); + + return m; + +} + +double Pseudopot_upf::get_double( char ss[]) +{ + int n[2], i, q; + double l; + char b[1],sss[200]; + q =0; + strcpy(b,"\""); + + for(i=0;i<200;i++) + { + if(ss[i]== b[0]) + { + n[q] = i; + q++; + } + + } + + for(i=0;i<(n[1]-n[0]-1);i++) + { + + sss[i] = ss[(n[0]+i+1)]; + } + l = atof(sss); + + return l; + +}*/ + +int Pseudopot_upf::average_p() +{ + int error = 0; + if(!this->has_so && LSPINORB) {error++; cout<<"warning_quit! no soc upf used for lspinorb calculation, error!"<has_so || LSPINORB) return error; + int new_nbeta = 0; //calculate the new nbeta + for(int nb=0; nb< this->nbeta; nb++) + { + new_nbeta++; + if(this->lll[nb] != 0 && abs(this->jjj[nb] - this->lll[nb] - 0.5) < 1e-6) //two J = l +- 0.5 average to one + new_nbeta--; + } + this->nbeta = new_nbeta; + matrix dion_new; + dion_new.create(this->nbeta, this->nbeta); + + int old_nbeta=-1; + for(int nb=0; nbnbeta; nb++) + { + old_nbeta++; + int l = this->lll[old_nbeta]; + int ind=0, ind1=0; + if(l != 0) + { +// cout<jjj[old_nbeta] <<" "<< this->lll[old_nbeta]<<" "<jjj[old_nbeta] - this->lll[old_nbeta] + 0.5)<jjj[old_nbeta+1] <<" "<< this->lll[old_nbeta+1]<<" "<jjj[old_nbeta+1] - this->lll[old_nbeta+1] + 0.5)<jjj[old_nbeta] - this->lll[old_nbeta] + 0.5) < 1e-6) + { + if(abs(this->jjj[old_nbeta+1]-this->lll[old_nbeta+1]-0.5)>1e-6) + WARNING_QUIT("average_p", "error beta function 1 !"); + ind = old_nbeta +1; + ind1 = old_nbeta; + } + else + { + if(abs(this->jjj[old_nbeta+1]-this->lll[old_nbeta+1]+0.5)>1e-6) + WARNING_QUIT("average_p", "error beta function 2 !"); + ind = old_nbeta; + ind1 = old_nbeta +1; + } + double vion1 = ((l+1.0) * this->dion(ind,ind) + l * this->dion(ind1,ind1)) / (2.0*l+1.0); + //average beta (betar) + for(int ir = 0; irmesh;ir++) + { + this->beta(nb, ir) = 1.0 / (2.0 * l + 1.0) * + ( (l + 1.0) * sqrt(this->dion(ind,ind) / vion1) * + this->beta(ind, ir) + + l * sqrt(this->dion(ind1,ind1) / vion1) * + this->beta(ind1, ir) ) ; + } + //average the dion matrix + this->dion(nb, nb) = vion1; + old_nbeta++; + } + else{ + for(int ir = 0; irmesh;ir++) + this->beta(nb, ir) = this->beta(old_nbeta, ir); + this->dion(nb, nb) = this->dion(old_nbeta, old_nbeta); + } + this->lll[nb] = this->lll[old_nbeta]; //reset the lll index, ignore jjj index + } + //store the old dion and then recreate dion + for(int i=0;inbeta; i++) + for(int j=0;jnbeta;j++) + dion_new(i,j) = this->dion(i,j); + this->dion = dion_new; +// this->dion.create(this->nbeta, this->nbeta); +// for(int i=0;inbeta; i++) +// for(int j=0;jnbeta;j++) +// this->dion(i,j) = dion_new(i,j); + + int new_nwfc = 0; + for(int nb=0; nbnwfc; nb++) + { + new_nwfc++; + if(this->lchi[nb] != 0 && abs(this->jchi[nb] - this->lchi[nb] - 0.5)<1e-6) + new_nwfc--; + } + this->nwfc = new_nwfc; + int old_nwfc=0; + for(int nb=0; nbnwfc; nb++) + { + old_nwfc++; + int l = this->lchi[old_nwfc]; + int ind=0, ind1=0; + if(l!=0) + { + if(abs(this->jchi[old_nwfc] - this->lchi[old_nwfc] + 0.5) < 1e-6) + { + if(abs(this->jchi[old_nwfc+1]-this->lchi[old_nwfc+1]-0.5)>1e-6) + {error++; cout<<"warning_quit! error chi function 1 !"<jchi[old_nwfc+1]-this->lchi[old_nwfc+1]+0.5)>1e-6) + {error++; cout<<"warning_quit! error chi function 2 !"<mesh;ir++) + { + this->chi(nb, ir) = 1.0 / (2.0 * l + 1.0) * + ( (l+1.0)*this->chi(ind,ir) + (l*this->chi(ind1,ir)) ); + old_nwfc++; + } + } + else{ + for(int ir = 0; irmesh;ir++) + this->chi(nb, ir) = this->chi(old_nwfc, ir); + } + this->lchi[nb] = this->lchi[old_nwfc]; //reset lchi index + } + this->has_so = 0; + return error; +} diff --git a/ABACUS.develop/source/src_io/read_pp.h b/ABACUS.develop/source/src_pw/pseudopot_upf.h similarity index 76% rename from ABACUS.develop/source/src_io/read_pp.h rename to ABACUS.develop/source/src_pw/pseudopot_upf.h index eae8225aa1..2d24d4f749 100644 --- a/ABACUS.develop/source/src_io/read_pp.h +++ b/ABACUS.develop/source/src_pw/pseudopot_upf.h @@ -1,7 +1,12 @@ +//========================================================== +// Author: Lixin He,mohan +// DATE : 2009-02-26 +//========================================================== +/* pseudopot_upf.h */ #ifndef PSEUDOPOT_UPF_H #define PSEUDOPOT_UPF_H -#include "src_pw/tools.h" +#include "tools.h" class Pseudopot_upf { @@ -59,12 +64,18 @@ class Pseudopot_upf double *jjj; // jjj(nbeta) j=l+1/2 or l-1/2 of beta int nd; // nl_5 // Number of nonzero Dij +// int nqf; // nl_6 // Number of expansion coefficients for q_{ij} (may be zero) +// int nqlc; // nl_7 // 2 * lmax + 1 +// double *rinner; // nl_8 // rinner(0:2*lmax) : for r < rinner(i) Q functions are pseudized + //(not read if nqf=0) +// matrix qqq; // nl_9 // qqq(nbeta,nbeta):Q_{ij} = \int q_{ij}(r) dr +// realArray qfunc; // nl_10 // qfunc(mesh,nbeta,nbeta):q_{ij}(r) for r > rinner(i) +// realArray qfcoef; // nl_11 // qfcoef(nqf,0:2*lmax,nbeta,nbeta):expansion coefficients of q_{ij}(r) for r < rinner(i) + //(not read if nqf=0) // the followings are for the vwr format int spd_loc; - int iTB_s; - int iTB_p; - int iTB_d; + int iTB_s, iTB_p, iTB_d; double* vs;// local pseudopotential for s, unit is Hartree double* vp;// local pseudopotential for p double* vd;// local pseudopotential for d @@ -78,7 +89,6 @@ class Pseudopot_upf bool functional_error;//xiaohui add 2015-03-24 int average_p(); //zhengdy add 2020-10-20 - void set_empty_element(); // Peize Lin add for bsse 2022.04.07 private: @@ -88,7 +98,7 @@ class Pseudopot_upf int read_pseudo_upf(ifstream &ifs); int read_pseudo_vwr(ifstream &ifs); - int read_pseudo_upf201(ifstream &ifs); + int read_pseudo_upf201(ifstream &ifs); void read_pseudo_header(ifstream &ifs); void read_pseudo_mesh(ifstream &ifs); void read_pseudo_nlcc(ifstream &ifs); @@ -98,10 +108,10 @@ class Pseudopot_upf void read_pseudo_rhoatom(ifstream &ifs); void read_pseudo_addinfo(ifstream &ifs); void read_pseudo_so(ifstream &ifs); - //string get_string( char ss[]); - //int get_int( char ss[]); - //double get_double( char ss[]); - void get_char( string ss); + //string get_string( char ss[]); + //int get_int( char ss[]); + //double get_double( char ss[]); + void get_char( string ss); }; #endif //pseudopot_upf class diff --git a/ABACUS.develop/source/src_pw/pw_basis.cpp b/ABACUS.develop/source/src_pw/pw_basis.cpp index 2af04bfc65..900ee567fc 100644 --- a/ABACUS.develop/source/src_pw/pw_basis.cpp +++ b/ABACUS.develop/source/src_pw/pw_basis.cpp @@ -6,7 +6,6 @@ #include "tools.h" #include "pw_basis.h" #include "../src_pw/pw_complement.h" -#include PW_Basis::PW_Basis() { @@ -730,35 +729,63 @@ void PW_Basis::get_nggm(const int ngmc_local) // Calculate structure factor -void PW_Basis::setup_structure_factor(void) // Peize Lin optimize and add OpenMP 2021.04.01 +void PW_Basis::setup_structure_factor(void) { TITLE("PW_Basis","setup_structure_factor"); timer::tick("PW_Basis","setup_struc_factor"); - const complex ci_tpi = NEG_IMAG_UNIT * TWO_PI; + complex ci_tpi = NEG_IMAG_UNIT * TWO_PI; + complex x; - this->strucFac.create(Ucell->ntype, this->ngmc); + this->strucFac.create( Ucell->ntype, this->ngmc); + this->strucFac.zero_out(); Memory::record("PW_Basis","struc_fac", Ucell->ntype*this->ngmc,"complexmatrix"); +#define complex2cal_strufac // string outstr; // outstr = global_out_dir + "strucFac.dat"; // ofstream ofs( outstr.c_str() ) ; - for (int it=0; itntype; it++) + for (int it=0; it< Ucell->ntype; it++) { - const int na = Ucell->atoms[it].na; - const Vector3 * const tau = Ucell->atoms[it].tau; - - #pragma omp parallel for schedule(static) - for (int ig=0; igngmc; ig++) + const Atom* atom = &Ucell->atoms[it]; + for (int ig=0; ig< this->ngmc; ig++) { - const Vector3 gcar_ig = gcar[ig]; +#ifdef complex2cal_strufac complex sum_phase = ZERO; - for (int ia=0; iana; ia++) { + //---------------------------------------------------------- + // EXPLAIN : Don't use Dot function until we can optimize + // it, use the following x*x + y*y + z*z instead! + //---------------------------------------------------------- // e^{-i G*tau} - sum_phase += exp( ci_tpi * (gcar_ig * tau[ia]) ); + +#ifdef complex2cal_strufac + sum_phase += exp( ci_tpi * ( + gcar[ig].x * atom->tau[ia].x + + gcar[ig].y * atom->tau[ia].y + + gcar[ig].z * atom->tau[ia].z ) ); +#else + const double theta = TWO_PI * ( + gcar[ig].x * atom->tau[ia].x + + gcar[ig].y * atom->tau[ia].y + + gcar[ig].z * atom->tau[ia].z ); + sum_cos += cos( theta ); + sum_sin += sin( theta ); +#endif } - this->strucFac(it,ig) = sum_phase; +#ifdef complex2cal_strufac + this->strucFac(it, ig) = sum_phase; +#else + this->strucFac(it, ig) = complex( sum_cos, -sum_sin ); +#endif + +// double tmpx = strucFac(it, ig).real() ; +// double tmpy = strucFac(it, ig).imag() ; } } diff --git a/ABACUS.develop/source/src_pw/pw_basis.h b/ABACUS.develop/source/src_pw/pw_basis.h index 822a8c436f..7d9236fbc5 100644 --- a/ABACUS.develop/source/src_pw/pw_basis.h +++ b/ABACUS.develop/source/src_pw/pw_basis.h @@ -1,3 +1,7 @@ +//========================================================== +// AUTHOR : Lixin He, Fang Wei, Mohan Chen +// DATA : 2006-11 ~ 2008-11 +//========================================================== #ifndef PLANEWAVE_H #define PLANEWAVE_H diff --git a/ABACUS.develop/source/src_pw/soc.cpp b/ABACUS.develop/source/src_pw/soc.cpp index 2a236e921a..0b0f5cf938 100644 --- a/ABACUS.develop/source/src_pw/soc.cpp +++ b/ABACUS.develop/source/src_pw/soc.cpp @@ -51,6 +51,11 @@ Soc::~Soc() delete[] p_rot; } +void Soc::init() +{ + return; +} + double Soc::spinor(const int l, const double j, const int m, const int spin) { @@ -96,27 +101,55 @@ double Soc::spinor(const int l, const double j, const int m, const int spin) void Soc::rot_ylm(const int lmax) { int m,n,l; - l_max_ = lmax; - l2plus1_ = 2 * l_max_ + 1; + // this->rotylm = new complex* [2*lmax +1]; + // for(int i=0;i< 2 * lmax + 1; i++){ + // this->rotylm[i] = new complex [2*lmax +1]; + // for(int j = 0;j< 2 * lmax + 1;j++){ + // this->rotylm[i][j] = complex(0.0,0.0) ; + // } + // } + this->l_max = 2 * lmax + 1; delete[] p_rot; - this->p_rot = new complex [l2plus1_ * l2plus1_]; - ZEROS(p_rot, l2plus1_ * l2plus1_); - this->p_rot[l_max_] = complex(1.0, 0.0); + this->p_rot = new complex [this->l_max * this->l_max]; + ZEROS(p_rot, this->l_max*this->l_max); + this->rotylm(0,lmax) = complex(1.0, 0.0); - l = l_max_; + l = lmax; for(int i=1;i<2*l+1;i += 2) { m = (i+1)/2; n = l-m; - this->p_rot[l2plus1_*i + n] = complex(pow(-1.0 , m) / sqrt(2) , 0.0); - this->p_rot[l2plus1_*(i+1) + n] = complex(0.0,-pow(-1.0 , m)/sqrt(2)); + this->rotylm(i,n) = complex(pow(-1.0 , m) / sqrt(2) , 0.0); + this->rotylm(i+1,n) = complex(0.0,-pow(-1.0 , m)/sqrt(2)); n = l+m; - this->p_rot[l2plus1_*i + n] = complex(1.0/sqrt(2), 0.0); - this->p_rot[l2plus1_*(i+1) + n] = complex(0.0, 1.0/sqrt(2)); + this->rotylm(i,n) = complex(1.0/sqrt(2), 0.0); + this->rotylm(i+1,n) = complex(0.0, 1.0/sqrt(2)); } return; } +/*void Soc::allocate_fcoef(const int nhm,const int nt) + { +//allocate +fcoef = new complex ****[nt]; +for(int i=0;i ***[2]; +for(int j=0;j<2;j++){ +fcoef[i][j] = new complex **[2]; +for(int k=0;k *[nhm]; +for(int l=0;l [nhm]; +for(int m=0;m(0.0,0.0); +} +} +} +} +} +return; +}*/ + int Soc::sph_ind(const int l, const double j, const int m, const int spin) { // This function calculates the m index of the spherical harmonic @@ -222,27 +255,3 @@ bool Soc::judge_parallel(double a[3], Vector3 b) jp = (fabs(cross)<1e-6); return jp; } - -void Soc::set_fcoef( - const int &l1, - const int &l2, - const int &is1, - const int &is2, - const int &m1, - const int &m2, - const double &j1, - const double &j2, - const int &it, - const int &ip1, - const int &ip2) -{ - complex coeff = complex(0.0,0.0); - for(int m=-l1-1;mfcoef(it,is1,is2,ip1,ip2) = coeff; -} \ No newline at end of file diff --git a/ABACUS.develop/source/src_pw/soc.h b/ABACUS.develop/source/src_pw/soc.h index 15964af682..953aef7255 100644 --- a/ABACUS.develop/source/src_pw/soc.h +++ b/ABACUS.develop/source/src_pw/soc.h @@ -41,6 +41,8 @@ class Soc Soc(); ~Soc(); + void init(); + double spinor(const int l, const double j, const int m, const int spin); int sph_ind(const int l, const double j, const int m, const int spin); @@ -48,23 +50,12 @@ class Soc void rot_ylm(const int lmax); // complex **rotylm; - const complex & rotylm(const int &i1,const int &i2) const - { return p_rot[l2plus1_*i1 + i2]; } + complex *p_rot; + + complex & rotylm(const int &i1,const int &i2) + { return p_rot[l_max*i1 + i2]; } Fcoef fcoef; - void set_fcoef( - const int &l1, - const int &l2, - const int &is1, - const int &is2, - const int &m1, - const int &m2, - const double &j1, - const double &j2, - const int &it, - const int &ip1, - const int &ip2 - ); Vector3 *m_loc; //magnetization for each atom axis double *angle1; @@ -79,9 +70,6 @@ class Soc bool judge_parallel(double a[3],Vector3 b); - int l_max_; - int l2plus1_; - complex *p_rot; - + int l_max; }; #endif diff --git a/ABACUS.develop/source/src_pw/stress.cpp b/ABACUS.develop/source/src_pw/stress.cpp index 080066d194..4c5bc8c9d6 100644 --- a/ABACUS.develop/source/src_pw/stress.cpp +++ b/ABACUS.develop/source/src_pw/stress.cpp @@ -11,7 +11,7 @@ #include "H_Hartree_pw.h" #include "H_XC_pw.h" -void Stress::cal_stress(void) +void Stress::cal_stress() { TITLE("Stress","cal_stress"); timer::tick("Stress","cal_stress",'E'); @@ -30,7 +30,6 @@ void Stress::cal_stress(void) sigmaxcc[i][j] = 0.0; } } - //kinetic contribution stres_knl(); @@ -232,33 +231,23 @@ void Stress::stres_knl(void) TITLE("Stress","stres_nkl"); double *kfac; - double **gk=new double*[3]; - double tbsp=0.0; - double gk2=0.0; - double arg=0.0; - int ik=0; - int l=0; - int m=0; - int i=0; - int j=0; - int ibnd=0; - int is=0; - int npw=0; + double **gk; + gk=new double* [3]; + double tbsp,gk2,arg; + int ik,l,m,i,j,ibnd,is; + int npw; tbsp=2.0/sqrt(PI); int npwx=0; - int qtot=0; + int qtot = 0; for(int ik=0; ik *Porter = UFFT.porter; ZEROS( Porter, pw.nrxx ); @@ -595,6 +591,21 @@ void Stress::stres_loc(void) } pw.FFT_chg.FFT3D(Porter, -1); + /* complex *psic = new complex [pw.nrxx]; + double *psic0 = new double[pw.nrxx]; + ZEROS( psic0, pw.nrxx); + for(int is=0; is(psic0[ir], 0.0); + } + } + + pw.FFT_chg.FFT3D(psic, -1) ; + */ + if(INPUT.gamma_only==1) fact=2.0; else fact=1.0; diff --git a/ABACUS.develop/source/src_pw/stress_func_cc.cpp b/ABACUS.develop/source/src_pw/stress_func_cc.cpp index 0a09c7f13d..410c0d4bc1 100644 --- a/ABACUS.develop/source/src_pw/stress_func_cc.cpp +++ b/ABACUS.develop/source/src_pw/stress_func_cc.cpp @@ -1,6 +1,5 @@ #include "./stress_func.h" #include "./H_XC_pw.h" -#include "../src_global/math_integral.h" //NLCC term, need to be tested void Stress_Func::stress_cc(matrix& sigma, const bool is_pw) @@ -183,7 +182,7 @@ void Stress_Func::deriv_drhoc { aux [ir] = r [ir] * rhoc [ir] * (r [ir] * cos (gx * r [ir] ) / gx - sin (gx * r [ir] ) / pow(gx,2)); }//ir - Integral::Simpson_Integral(mesh, aux, rab, rhocg1); + Mathzone::Simpson_Integral(mesh, aux, rab, rhocg1); drhocg [igl] = FOUR_PI / ucell.omega * rhocg1; }//igl diff --git a/ABACUS.develop/source/src_pw/stress_func_loc.cpp b/ABACUS.develop/source/src_pw/stress_func_loc.cpp index 78edceb05b..afd8c77e37 100644 --- a/ABACUS.develop/source/src_pw/stress_func_loc.cpp +++ b/ABACUS.develop/source/src_pw/stress_func_loc.cpp @@ -1,5 +1,4 @@ -#include "stress_func.h" -#include "../src_global/math_integral.h" +#include"stress_func.h" //calculate local pseudopotential stress in PW or VL_dVL stress in LCAO void Stress_Func::stress_loc(matrix& sigma, const bool is_pw) @@ -177,7 +176,7 @@ double* dvloc aux [i] = aux1 [i] * (r [i] * cos (gx * r [i] ) / gx - sin (gx * r [i] ) / pow(gx,2)); } // simpson (msh, aux, rab, vlcp); - Integral::Simpson_Integral(msh, aux, rab, vlcp ); + Mathzone::Simpson_Integral(msh, aux, rab, vlcp ); // DV(g^2)/Dg^2 = (DV(g)/Dg)/2g vlcp *= FOUR_PI / ucell.omega / 2.0 / gx; // subtract the long-range term diff --git a/ABACUS.develop/source/src_pw/stress_pw.cpp b/ABACUS.develop/source/src_pw/stress_pw.cpp index 4dc6b86cab..b66d0eae23 100644 --- a/ABACUS.develop/source/src_pw/stress_pw.cpp +++ b/ABACUS.develop/source/src_pw/stress_pw.cpp @@ -1,16 +1,17 @@ #include "./stress_pw.h" #include "./H_XC_pw.h" #include "src_pw/vdwd2.h" -#include "src_pw/vdwd3.h" -void Stress_PW::cal_stress(matrix& sigmatot) +void Stress_PW::cal_stress(matrix& sigma) { TITLE("Stress_PW","cal_stress"); timer::tick("Stress_PW","cal_stress",'E'); - sigmatot.create(3,3); + sigma.create(3,3); matrix sigmaxc; sigmaxc.create(3,3); + matrix sigmatot; + sigmatot.create(3,3); matrix sigmahar; sigmahar.create(3,3); matrix sigmakin; @@ -118,11 +119,9 @@ void Stress_PW::stress_vdw(matrix& sigma) vdwd2.cal_stress(); sigma = vdwd2.get_stress().to_matrix(); } - if(vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 + if(vdwd3.vdwD3) //jiyy add 2019-05-18 { - Vdwd3 vdwd3(ucell,vdwd3_para); - vdwd3.cal_stress(); - sigma = vdwd3.get_stress().to_matrix(); + vdwd3.force(0, 1, force, sigma); } return; } diff --git a/ABACUS.develop/source/src_pw/stress_pw.h b/ABACUS.develop/source/src_pw/stress_pw.h index 8a4e8f3174..48e5ce1234 100644 --- a/ABACUS.develop/source/src_pw/stress_pw.h +++ b/ABACUS.develop/source/src_pw/stress_pw.h @@ -11,7 +11,7 @@ class Stress_PW:public Stress_Func ~Stress_PW (){}; //calculate the stress in PW basis - void cal_stress(matrix& sigmatot); + void cal_stress(matrix& sigma); private : //call the vdw stress diff --git a/ABACUS.develop/source/src_pw/unitcell.cpp b/ABACUS.develop/source/src_pw/unitcell.cpp index 518cc9dbab..a31cadaa72 100644 --- a/ABACUS.develop/source/src_pw/unitcell.cpp +++ b/ABACUS.develop/source/src_pw/unitcell.cpp @@ -1,3 +1,7 @@ +//========================================================== +// AUTHOR : Lixin He , mohan +// DATE : 2008-11-08 +//========================================================== #include #ifdef __MPI #include @@ -262,101 +266,3 @@ void UnitCell::set_iat2it(void) } return; } - -void UnitCell::update_pos_tau(const double* pos) -{ - int iat = 0; - for(int it = 0;it < this->ntype;it++) - { - Atom* atom = &this->atoms[it]; - for(int ia =0;ia< atom->na;ia++) - { - if(atom->mbl[ia].x!=0) - { - atom->tau[ia].x = pos[3*iat] / this->lat0; - } - if(atom->mbl[ia].y!=0) - { - atom->tau[ia].y = pos[3*iat+1] / this->lat0; - } - if(atom->mbl[ia].z!=0) - { - atom->tau[ia].z = pos[3*iat+2] / this->lat0; - } - - // the direct coordinates also need to be updated. - atom->taud[ia] = atom->tau[ia] * this->GT; - iat++; - } - } - assert(iat == this->nat); - return; -} - -void UnitCell::periodic_boundary_adjustment() -{ - //---------------------------------------------- - // because of the periodic boundary condition - // we need to adjust the atom positions, - // first adjust direct coordinates, - // then update them into cartesian coordinates, - //---------------------------------------------- - for(int it=0; itntype; it++) - { - Atom* atom = &this->atoms[it]; - for(int ia=0; iana; ia++) - { - // mohan update 2011-03-21 - if(atom->taud[ia].x<0) atom->taud[ia].x += 1.0; - if(atom->taud[ia].y<0) atom->taud[ia].y += 1.0; - if(atom->taud[ia].z<0) atom->taud[ia].z += 1.0; - if(atom->taud[ia].x>=1.0) atom->taud[ia].x -= 1.0; - if(atom->taud[ia].y>=1.0) atom->taud[ia].y -= 1.0; - if(atom->taud[ia].z>=1.0) atom->taud[ia].z -= 1.0; - - if(atom->taud[ia].x<0 || atom->taud[ia].y<0 - || atom->taud[ia].z<0 || - atom->taud[ia].x>=1.0 || - atom->taud[ia].y>=1.0 || - atom->taud[ia].z>=1.0) - { - ofs_warning << " it=" << it+1 << " ia=" << ia+1 << endl; - ofs_warning << "d=" << atom->taud[ia].x << " " << - atom->taud[ia].y << " " << atom->taud[ia].z << endl; - WARNING_QUIT("Ions_Move_Basic::move_ions","the movement of atom is larger than the length of cell."); - } - - atom->tau[ia] = atom->taud[ia] * this->latvec; - } - } - return; -} - -void UnitCell::bcast_atoms_tau() -{ -#ifdef __MPI - MPI_Barrier(MPI_COMM_WORLD); - for (int i=0;intype;it++) - { - Atom* atom = &this->atoms[it]; - for(int ia =0; iana; ia++) - { - pos[3*iat ] = atom->tau[ia].x*this->lat0; - pos[3*iat+1] = atom->tau[ia].y*this->lat0; - pos[3*iat+2] = atom->tau[ia].z*this->lat0; - iat++; - } - } - assert(iat == this->nat); - return; -} diff --git a/ABACUS.develop/source/src_pw/unitcell.h b/ABACUS.develop/source/src_pw/unitcell.h index 9d60a01af7..02139b858a 100644 --- a/ABACUS.develop/source/src_pw/unitcell.h +++ b/ABACUS.develop/source/src_pw/unitcell.h @@ -1,3 +1,7 @@ +//========================================================== +// AUTHOR : Lixin He , mohan +// DATE : 2008-11-08 +//========================================================== #ifndef UNITCELL_H #define UNITCELL_H @@ -66,11 +70,6 @@ class UnitCell void print_cell_cif(const string &fn)const; const double& getNelec(void)const {return electrons_number;} - void update_pos_tau(const double* pos); - void periodic_boundary_adjustment(); - void bcast_atoms_tau(); - void save_cartesian_position(double* pos)const; - protected: double electrons_number; diff --git a/ABACUS.develop/source/src_pw/unitcell_pseudo.cpp b/ABACUS.develop/source/src_pw/unitcell_pseudo.cpp index e5eb560552..bace95e42a 100644 --- a/ABACUS.develop/source/src_pw/unitcell_pseudo.cpp +++ b/ABACUS.develop/source/src_pw/unitcell_pseudo.cpp @@ -114,7 +114,7 @@ void UnitCell_pseudo::setup_cell( this->bcast_unitcell_pseudo(); // mohan add 2010-09-29 - ORB.bcast_files(ucell.ntype); + ORB.bcast_files(); #endif //======================================================== @@ -177,7 +177,7 @@ void UnitCell_pseudo::setup_cell( ofs_running << "\n\n\n\n"; - this->read_cell_pseudopots(s_pseudopot_dir); + this->read_pseudopot(s_pseudopot_dir); if(MY_RANK == 0) { diff --git a/ABACUS.develop/source/src_pw/unitcell_pseudo.h b/ABACUS.develop/source/src_pw/unitcell_pseudo.h index 19b5585c59..78c5393039 100644 --- a/ABACUS.develop/source/src_pw/unitcell_pseudo.h +++ b/ABACUS.develop/source/src_pw/unitcell_pseudo.h @@ -1,3 +1,8 @@ +//========================================================== +// AUTHOR : Lixin He , mohan +// DATE : 2008-11-08 +// Last Update: 2009-08-31 +//========================================================== #ifndef UNITCELL_PSEUDO_H #define UNITCELL_PSEUDO_H @@ -36,10 +41,11 @@ class UnitCell_pseudo : public UnitCell void check_dtau(void); void setup_cell_after_vc(const string &s_pseudopot_dir, const string &fn, ofstream &log); //LiuXh add 20180515 +private: // member variables bool set_atom_flag;//added on 2009-3-8 by mohan - // read in pseudopotential from files for each type of atom - void read_cell_pseudopots(const string &fn); +private: // member functions + void read_pseudopot(const string &fn); // read in pseudopotential from files for each type of atom //================================================================ // cal_natomwfc : calculate total number of atomic wavefunctions diff --git a/ABACUS.develop/source/src_pw/vdwd2.cpp b/ABACUS.develop/source/src_pw/vdwd2.cpp index b3159576fc..77a355ebaa 100644 --- a/ABACUS.develop/source/src_pw/vdwd2.cpp +++ b/ABACUS.develop/source/src_pw/vdwd2.cpp @@ -103,7 +103,7 @@ void Vdwd2::cal_stress() TITLE("Vdwd2","stress"); para.initset(ucell); - stress.Zero(); + stress.Reset(); for( int it1=0; it1!=ucell.ntype; ++it1 ) { diff --git a/ABACUS.develop/source/src_pw/vdwd3.cpp b/ABACUS.develop/source/src_pw/vdwd3.cpp index 96feb40e7c..431d228556 100644 --- a/ABACUS.develop/source/src_pw/vdwd3.cpp +++ b/ABACUS.develop/source/src_pw/vdwd3.cpp @@ -1,1236 +1,275 @@ -//========================================================== -// AUTHOR : Yuyang Ji -// DATE : 2019-04-22 -// UPDATE : 2021-4-19 -//========================================================== - -#include "vdwd3.h" -#include "src_global/global_function.h" -#include "src_global/constants.h" -#include "src_global/element_name.h" - -Vdwd3::Vdwd3(const UnitCell_pseudo &unit_in, Vdwd3_Parameters ¶_in): - ucell(unit_in), - para(para_in){} - -void Vdwd3::set_criteria(double &rthr, vector> &lat, vector &tau_max) -{ - tau_max.resize(3); - double r_cutoff = sqrt(rthr); - Vector3 norm1 = (lat[1] ^ lat[2]).normalize(); - Vector3 norm2 = (lat[2] ^ lat[0]).normalize(); - Vector3 norm3 = (lat[0] ^ lat[1]).normalize(); - double cos10 = norm1 * lat[0]; - double cos21 = norm2 * lat[1]; - double cos32 = norm3 * lat[2]; - tau_max[0] = abs(r_cutoff/cos10); - tau_max[1] = abs(r_cutoff/cos21); - tau_max[2] = abs(r_cutoff/cos32); -} - -void Vdwd3::init(const UnitCell_pseudo &ucell) -{ - lat.resize(3); - lat[0] = ucell.a1*ucell.lat0; - lat[1] = ucell.a2*ucell.lat0; - lat[2] = ucell.a3*ucell.lat0; - - vectoratom_kind = atomkind(ucell); - iz.reserve(ucell.nat); - xyz.reserve(ucell.nat); - for(size_t it=0; it!=ucell.ntype; it++) - for(size_t ia=0; ia!=ucell.atoms[it].na; ia++) - { - iz.push_back(atom_kind[it]); - xyz.push_back(ucell.atoms[it].tau[ia] * ucell.lat0); - } - - vector tau_max(3); - if(para.model=="radius") - { - rep_vdw.resize(3); - set_criteria(para.rthr2,lat,tau_max); - for(size_t i=0 ; i<3 ; i++) - rep_vdw[i] = ceil(tau_max[i]); - } - else if(para.model=="period") - rep_vdw = {para.period.x, para.period.y, para.period.z}; - rep_cn.resize(3); - set_criteria(para.cn_thr2,lat,tau_max); - for(size_t i=0 ; i<3 ; i++) - rep_cn[i] = ceil(tau_max[i]); -} - -vector Vdwd3::atomkind (const UnitCell_pseudo &ucell) -{ - vectoratom_kind(ucell.ntype); - for(size_t i=0 ; i!=ucell.ntype ; i++) - for(int j=0; j!=element_name.size(); j++) - if (ucell.atoms[i].psd == element_name[j]) - { - atom_kind[i] = j; - break; - } - return atom_kind; -} - -void Vdwd3::getc6(int &iat, int &jat, double &nci, double &ncj, double &c6) -{ - double c6mem = -1e99, rsum = 0.0, csum = 0.0, r_save = 1e99; - double cn1 = 0.0, cn2 = 0.0, r = 0.0; - for(size_t i=0; i!=para.mxc[iat]; i++) - for(size_t j=0; j!=para.mxc[jat]; j++) - { - c6 = para.c6ab[0][j][i][jat][iat]; - if(c6 > 0) - { - cn1 = para.c6ab[1][j][i][jat][iat]; - cn2 = para.c6ab[2][j][i][jat][iat]; - r = pow((cn1-nci), 2)+pow((cn2-ncj), 2); - if(r < r_save) - { - r_save = r; - c6mem = c6; - } - double tmp1 = exp(para.k3*r); - rsum += tmp1; - csum += tmp1*c6; - } - } - c6 = (rsum > 1e-99) ? csum/rsum : c6mem; -} - -void Vdwd3::pbcncoord(vector &cn) -{ - for(size_t i=0; i!=ucell.nat; i++) - { - double xn = 0.0; - Vector3 tau; - double r2 = 0.0, rr = 0.0; - for(size_t iat=0; iat!=ucell.nat; iat++) - for(int taux=-rep_cn[0]; taux<=rep_cn[0]; taux++) - for(int tauy=-rep_cn[1]; tauy<=rep_cn[1]; tauy++) - for(int tauz=-rep_cn[2]; tauz<=rep_cn[2]; tauz++) - { - if(iat==i && taux==0 && tauy==0 && tauz==0) continue; - tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; - r2 = (xyz[iat]-xyz[i]+tau).norm2(); - if(r2 > para.cn_thr2) continue; - rr = (para.rcov[iz[i]]+para.rcov[iz[iat]])/sqrt(r2); - xn += 1.0/(1.0+exp(-para.k1*(rr-1.0))); - } - cn[i] = xn; - } -} - -void Vdwd3::pbcthreebody(vector &iz, vector> &lat, vector> &xyz, vector &rep_cn, vector &cc6ab, double &eabc) -{ - double sr9=0.75, alp9=-16.0; - int ij, ik, jk; - double r0ij, r0ik, r0jk, c9, rij2, rik2, rjk2, rr0ij, rr0ik, rr0jk, geomean, fdamp, tmp1, tmp2, tmp3, tmp4, ang; - Vector3 ijvec, ikvec, jkvec, jtau, ktau; - vector repmin(3), repmax(3); - for(int iat=2; iat!=ucell.nat; iat++) - for(int jat=1; jat!=iat; jat++) - { - ijvec = xyz[jat]-xyz[iat]; - ij = lin(iat, jat); - r0ij = para.r0ab[iz[jat]][iz[iat]]; - for(int kat=0; kat!=jat; kat++) - { - ik = lin(iat, kat); - jk = lin(jat, kat); - ikvec = xyz[kat]-xyz[iat]; - jkvec = xyz[kat]-xyz[jat]; - c9 = -cc6ab[ij]*cc6ab[ik]*cc6ab[jk]; - - r0ik = para.r0ab[iz[kat]][iz[iat]]; - r0jk = para.r0ab[iz[kat]][iz[jat]]; - - for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) - { - repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); - repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); - for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) - { - repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); - repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); - for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) - { - repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); - repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); - jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; - rij2 = (ijvec+jtau).norm2(); - if(rij2>para.cn_thr2) continue; - rr0ij = sqrt(rij2)/r0ij; - - for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) - for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) - for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) - { - ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; - rik2 = (ikvec+ktau).norm2(); - if(rik2>para.cn_thr2) continue; - rr0ik = sqrt(rik2)/r0ik; - - rjk2 = (jkvec+ktau-jtau).norm2(); - if(rjk2>para.cn_thr2) continue; - rr0jk = sqrt(rjk2)/r0jk; - - geomean = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); - fdamp = 1.0/(1.0+6.0*pow(sr9*geomean, alp9)); - tmp1 = (rij2+rjk2-rik2); - tmp2 = (rij2+rik2-rjk2); - tmp3 = (rik2+rjk2-rij2); - tmp4=rij2*rjk2*rik2; - - ang = (0.375*tmp1*tmp2*tmp3/tmp4+1.0)/pow(tmp4, 1.5); - - eabc += ang*c9*fdamp; - } // end ktau - } // end jtauz - } // end jtauy - } // end jtaux - } // end kat - } // end jat - //end iat - - for(int iat=1; iat!=ucell.nat; iat++) - { - int jat = iat; - ij = lin(iat, jat); - ijvec.set(0, 0, 0); - r0ij = para.r0ab[iz[jat]][iz[iat]]; - for(int kat=0; kat!=iat; kat++) - { - jk = lin(jat, kat); - ik = jk; - ikvec = xyz[kat] - xyz[iat]; - jkvec = ikvec; - c9 = -cc6ab[ij]*cc6ab[ik]*cc6ab[jk]; - - r0ik = para.r0ab[iz[kat]][iz[iat]]; - r0jk = para.r0ab[iz[kat]][iz[jat]]; - for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) - { - repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); - repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); - for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) - { - repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); - repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); - for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) - { - repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); - repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); - if(jtaux == 0 && jtauy == 0 && jtauz == 0) continue; - jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; - rij2 = (ijvec+jtau).norm2(); - if(rij2>para.cn_thr2) continue; - rr0ij = sqrt(rij2)/r0ij; - - for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) - for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) - for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) - { - ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; - rik2 = (ikvec+ktau).norm2(); - if(rik2>para.cn_thr2) continue; - rr0ik = sqrt(rik2)/r0ik; - - rjk2 = (jkvec+ktau-jtau).norm2(); - if(rjk2>para.cn_thr2) continue; - rr0jk = sqrt(rjk2)/r0jk; - - geomean = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); - fdamp = 1.0/(1.0+6.0*pow(sr9*geomean, alp9)); - tmp1 = (rij2+rjk2-rik2); - tmp2 = (rij2+rik2-rjk2); - tmp3 = (rik2+rjk2-rij2); - tmp4=rij2*rjk2*rik2; - - ang = (0.375*tmp1*tmp2*tmp3/tmp4+1.0)/pow(tmp4, 1.5); - - eabc += ang*c9*fdamp/2.0; - } // end ktau - } //end jtauz - } // end jtauy - } // end jtaux - } // end kat - } // end iat - - for(int iat=1; iat!=ucell.nat; iat++) - for(int jat=0; jat!=iat; jat++) - { - int kat = jat; - ij = lin(iat, jat); - jk = lin(jat, kat); - ik = ij; - ikvec = xyz[kat] - xyz[iat]; - ijvec = ikvec; - jkvec.set(0, 0, 0); - c9 = -cc6ab[ij]*cc6ab[ik]*cc6ab[jk]; - - r0ij = para.r0ab[iz[jat]][iz[iat]]; - r0ik = r0ij; - r0jk = para.r0ab[iz[kat]][iz[jat]]; - - for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) - { - repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); - repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); - for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) - { - repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); - repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); - for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) - { - repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); - repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); - jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; - rij2 = (ijvec+jtau).norm2(); - if(rij2>para.cn_thr2) continue; - rr0ij = sqrt(rij2)/r0ij; - - for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) - for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) - for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) - { - if(jtaux == ktaux && jtauy == ktauy && jtauz == ktauz) continue; - ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; - rik2 = (ikvec+ktau).norm2(); - if(rik2>para.cn_thr2) continue; - rr0ik = sqrt(rik2)/r0ik; - - rjk2 = (jkvec+ktau-jtau).norm2(); - if(rjk2>para.cn_thr2) continue; - rr0jk = sqrt(rjk2)/r0jk; - - geomean = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); - fdamp = 1.0/(1.0+6.0*pow(sr9*geomean, alp9)); - tmp1 = (rij2+rjk2-rik2); - tmp2 = (rij2+rik2-rjk2); - tmp3 = (rik2+rjk2-rij2); - tmp4=rij2*rjk2*rik2; - - ang = (0.375*tmp1*tmp2*tmp3/tmp4+1.0)/pow(tmp4, 1.5); - - eabc += ang*c9*fdamp/2.0; - } // end ktau - } //end jtauz - } // end jtauy - } // end jtaux - } // end jat - // end iat - - for(int iat=0; iat!=ucell.nat; iat++) - { - int jat = iat; - int kat = iat; - ijvec.set(0, 0, 0); - ij = lin(iat, iat); - ik = ij; - jk = ij; - ikvec = ijvec; - jkvec = ikvec; - c9 = -cc6ab[ij]*cc6ab[ik]*cc6ab[jk]; - - r0ij = para.r0ab[iz[iat]][iz[iat]]; - r0ik = r0ij; - r0jk = r0ij; - - for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) - { - repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); - repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); - for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) - { - repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); - repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); - for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) - { - repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); - repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); - jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; - if(jtaux == 0 && jtauy == 0 && jtauz == 0) continue; - rij2 = jtau.norm2(); - if(rij2>para.cn_thr2) continue; - rr0ij = sqrt(rij2)/r0ij; - - for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) - for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) - for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) - { - if(ktaux == 0 && ktauy == 0 && ktauz == 0) continue; - if(jtaux == ktaux && jtauy == ktauy && jtauz == ktauz) continue; - ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; - rik2 = ktau.norm2(); - if(rik2>para.cn_thr2) continue; - rr0ik = sqrt(rik2)/r0ik; - - rjk2 = (jkvec+ktau-jtau).norm2(); - if(rjk2>para.cn_thr2) continue; - rr0jk = sqrt(rjk2)/r0jk; - - geomean = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); - fdamp = 1.0/(1.0+6.0*pow(sr9*geomean, alp9)); - tmp1 = (rij2+rjk2-rik2); - tmp2 = (rij2+rik2-rjk2); - tmp3 = (rik2+rjk2-rij2); - tmp4=rij2*rjk2*rik2; - - ang = (0.375*tmp1*tmp2*tmp3/tmp4+1.0)/pow(tmp4, 1.5); - - eabc += ang*c9*fdamp/6.0; - } // end ktau - } //end jtauz - } // end jtauy - } // end jtaux - - } // end iat -} - -void Vdwd3::cal_energy() -{ - TITLE("Vdwd3","cal_energy"); - init(ucell); - - int ij; - double c6 = 0.0, c8 = 0.0, r2 = 0.0, r6 = 0.0, r8 = 0.0, rr = 0.0, damp6 = 0.0, damp8 = 0.0; - double e6 = 0.0, e8 = 0.0, eabc = 0.0; - vector cc6ab(ucell.nat*ucell.nat), cn(ucell.nat); - pbcncoord(cn); - Vector3 tau; - if(para.version == "d3_0") // DFT-D3(zero-damping) - { - double tmp; - for(int iat=0; iat!=ucell.nat-1; iat++) - for(int jat=iat+1; jat!=ucell.nat; jat++) - { - getc6(iz[iat], iz[jat], cn[iat], cn[jat], c6); - if(para.abc) - { - ij = lin(iat, jat); - cc6ab[ij] = sqrt(c6); - } - for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) - for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) - for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) - { - tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; - r2 = (xyz[iat]-xyz[jat]+tau).norm2(); - if(r2 > para.rthr2) continue; - rr = para.r0ab[iz[iat]][iz[jat]]/sqrt(r2); - // zero-damping function - tmp = para.rs6*rr; - damp6 = 1.0/(1.0+6.0*pow(tmp, para.alp6)); - tmp = para.rs18*rr; - damp8 = 1.0/(1.0+6.0*pow(tmp, para.alp8)); - - r6 = pow(r2, 3); - e6 += damp6/r6*c6; - - c8 = 3.0*para.r2r4[iz[iat]]*para.r2r4[iz[jat]]*c6; - r8 = r6*r2; - e8 += c8*damp8/r8; - } // end tau - } // end jat - - for(int iat=0; iat!=ucell.nat; iat++) - { - int jat = iat; - getc6(iz[iat], iz[jat], cn[iat], cn[jat], c6); - if(para.abc) - { - ij = lin(iat, jat); - cc6ab[ij] = sqrt(c6); - } - for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) - for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) - for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) - { - if(taux==0 && tauy==0 && tauz==0) continue; - tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; - r2 = tau.norm2(); - if(r2 > para.rthr2) continue; - rr = para.r0ab[iz[iat]][iz[jat]]/sqrt(r2); - - // zero-damping function - tmp = para.rs6*rr; - damp6 = 1.0/(1.0+6.0*pow(tmp,para.alp6)); - tmp = para.rs18*rr; - damp8 = 1.0/(1.0+6.0*pow(tmp, para.alp8)); - - r6 = pow(r2, 3); - e6 += damp6/r6*c6*0.5; - - c8 = 3.0*para.r2r4[iz[iat]]*para.r2r4[iz[jat]]*c6; - r8 = r6*r2; - e8 += c8*damp8/r8*0.5; - } // end tau - } // end iat - } // end d3_0 - else if(para.version == "d3_bj") // DFT-D3(BJ-damping) - { - double r42; - for(int iat=0; iat!=ucell.nat; iat++) - { - for(int jat=iat+1; jat!=ucell.nat; jat++) - { - getc6(iz[iat], iz[jat], cn[iat], cn[jat], c6); - if(para.abc) - { - ij = lin(iat, jat); - cc6ab[ij] = sqrt(c6); - } - for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) - for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) - for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) - { - tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; - r2 = (xyz[iat]-xyz[jat]+tau).norm2(); - if(r2 > para.rthr2) continue; - rr = para.r0ab[iz[iat]][iz[jat]]/sqrt(r2); - - // BJ-damping function - r42 = para.r2r4[iz[iat]]*para.r2r4[iz[jat]]; - damp6 = pow((para.rs6*sqrt(3.0*r42)+para.rs18), 6); - damp8 = pow((para.rs6*sqrt(3.0*r42)+para.rs18), 8); - - r6 = pow(r2, 3); - e6 += c6/(r6+damp6); - - c8 = 3.0*c6*r42; - r8 = r6*r2; - e8 += c8/(r8+damp8); - } // end tau - } // end jat - int jat = iat; - getc6(iz[iat], iz[jat], cn[iat], cn[jat], c6); - r42 = para.r2r4[iz[iat]]*para.r2r4[iz[jat]]; - damp6 = pow((para.rs6*sqrt(3.0*r42)+para.rs18), 6); - damp8 = pow((para.rs6*sqrt(3.0*r42)+para.rs18), 8); - if(para.abc) - { - ij = lin(iat, jat); - cc6ab[ij] = sqrt(c6); - } - for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) - for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) - for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) - { - if(taux==0 && tauy==0 && tauz==0) continue; - tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; - r2 = tau.norm2(); - if(r2 > para.rthr2) continue; - rr = para.r0ab[iz[iat]][iz[jat]]/sqrt(r2); - - r6 = pow(r2, 3); - e6 += c6/(r6+damp6)*0.5; - - c8 = 3.0*c6*r42; - r8 = r6*r2; - e8 += c8/(r8+damp8)*0.5; - } // end tau - } // end iat - } // end d3_bj - - if(para.abc) - { - pbcthreebody(iz, lat, xyz, rep_cn, cc6ab, eabc); - } - energy = (-para.s6*e6-para.s18*e8-eabc)*2; -} - -void Vdwd3::get_dc6_dcnij(int &mxci, int &mxcj, double &cni, double &cnj, int &izi, int &izj, int &iat, int &jat, double &c6check, double &dc6i, double &dc6j) -{ - double r_save = 9999.0, c6mem = -1e99, zaehler = 0.0, nenner = 0.0; - double dzaehler_i = 0.0, dnenner_i = 0.0, dzaehler_j = 0.0, dnenner_j = 0.0; - double c6ref = 0.0, cn_refi = 0.0, cn_refj = 0.0, r = 0.0, expterm = 0.0, term = 0.0; - for(size_t a=0; a!=mxci; a++) - for(size_t b=0; b!=mxcj; b++) - { - c6ref = para.c6ab[0][b][a][izj][izi]; - if(c6ref > 0) - { - cn_refi = para.c6ab[1][b][a][izj][izi]; - cn_refj = para.c6ab[2][b][a][izj][izi]; - r = (cn_refi-cni)*(cn_refi-cni)+(cn_refj-cnj)*(cn_refj-cnj); - if(r < r_save) - { - r_save = r; - c6mem = c6ref; - } - expterm = exp(para.k3*r); - zaehler += c6ref*expterm; - nenner += expterm; - expterm *= 2.0*para.k3; - term = expterm*(cni-cn_refi); - dzaehler_i += c6ref*term; - dnenner_i += term; - - term = expterm*(cnj-cn_refj); - dzaehler_j += c6ref*term; - dnenner_j += term; - } - } - - if(nenner > 1e-99) - { - c6check = zaehler/nenner; - dc6i = ((dzaehler_i*nenner)-(dnenner_i*zaehler))/(nenner*nenner); - dc6j = ((dzaehler_j*nenner)-(dnenner_j*zaehler))/(nenner*nenner); - } - else - { - c6check = c6mem; - dc6i = 0.0; - dc6j = 0.0; - } -} - -void Vdwd3::pbcgdisp(vector> &g, matrix &sigma) -{ - init(ucell); - vector c6save(ucell.nat*(ucell.nat+1)), dc6_rest_sum(ucell.nat*(ucell.nat+1)/2), dc6i(ucell.nat), cn(ucell.nat); - pbcncoord(cn); - vector> dc6ij(ucell.nat, vector(ucell.nat)); - double c6 = 0.0, dc6iji = 0.0, dc6ijj = 0.0; - double r = 0.0, r0 = 0.0, r2 = 0.0, r6 = 0.0, r7 = 0.0, r8 = 0.0, r9 = 0.0; - double r42 = 0.0, rcovij = 0.0, t6 = 0.0, t8 = 0.0, dc6_rest = 0.0; - int linii = 0, linij = 0; - Vector3 tau; - vector>>> drij(ucell.nat*(ucell.nat+1)/2, vector>>(2*rep_vdw[0]+1, vector>(2*rep_vdw[1]+1, vector(2*rep_vdw[2]+1)))); - if(para.version == "d3_0") - { - double damp6 = 0.0, damp8 = 0.0; - for(int iat=0; iat!=ucell.nat; iat++) - { - get_dc6_dcnij(para.mxc[iz[iat]], para.mxc[iz[iat]], cn[iat], cn[iat], iz[iat], iz[iat], iat, iat, c6, dc6iji, dc6ijj); - - linii = lin(iat, iat); - c6save[linii] = c6; - dc6ij[iat][iat] = dc6iji; - r0 = para.r0ab[iz[iat]][iz[iat]]; - r42 = para.r2r4[iz[iat]]*para.r2r4[iz[iat]]; - rcovij = para.rcov[iz[iat]]+para.rcov[iz[iat]]; - - for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) - for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) - for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) - { - tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; - - // first dE/d(tau) - r2 = tau.norm2(); - if(r2 > 0.1 && r2 < para.rthr2) - { - r = sqrt(r2); - r6 = pow(r2, 3); - r7 = r6*r; - r8 = r6*r2; - r9 = r8*r; - - t6 = pow(r/(para.rs6*r0), -para.alp6); - damp6 = 1.0/(1.0+6.0*t6); - t8 = pow(r/(para.rs18*r0), -para.alp8); - damp8 = 1.0/(1.0+6.0*t8); - - // d(r^(-6))/d(tau) - drij[linii][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]] += (-para.s6*(6.0/(r7)*c6*damp6)-para.s18*(24.0/(r9)*c6*r42*damp8))*0.5; - // d(f_dmp)/d(tau) - drij[linii][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]] += (para.s6*c6/r7*6.0*para.alp6*t6*damp6*damp6+para.s18*c6*r42/r9*18.0*para.alp8*t8*damp8*damp8)*0.5; - - dc6_rest = (para.s6/r6*damp6+3.0*para.s18*r42/r8*damp8)*0.5; - dc6i[iat] += dc6_rest*(dc6iji+dc6ijj); - dc6_rest_sum[linii] += dc6_rest; - } - } // end tau - for(int jat=0; jat!=iat; jat++) - { - get_dc6_dcnij(para.mxc[iz[iat]], para.mxc[iz[jat]], cn[iat], cn[jat], iz[iat], iz[jat], iat, jat, c6, dc6iji, dc6ijj); - - linij = lin(iat, jat); - c6save[linij] = c6; - r0 = para.r0ab[iz[iat]][iz[jat]]; - r42 = para.r2r4[iz[iat]]*para.r2r4[iz[jat]]; - rcovij = para.rcov[iz[iat]]+para.rcov[iz[jat]]; - dc6ij[jat][iat] = dc6iji; - dc6ij[iat][jat] = dc6ijj; - for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) - for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) - for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) - { - tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; - r2 = (xyz[jat]-xyz[iat]+tau).norm2(); - if(r2 > para.rthr2) continue; - - r = sqrt(r2); - r6 = pow(r2, 3); - r7 = r6*r; - r8 = r6*r2; - r9 = r8*r; - - t6 = pow(r/(para.rs6*r0), -para.alp6); - damp6 = 1.0/(1.0+6.0*t6); - t8 = pow(r/(para.rs18*r0), -para.alp8); - damp8 = 1.0/(1.0+6.0*t8); - - // d(r^(-6))/d(r_ij) - drij[linij][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]] += -para.s6*(6.0/(r7)*c6*damp6)-para.s18*(24.0/(r9)*c6*r42*damp8); - // d(f_dmp)/d(r_ij) - drij[linij][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]] += para.s6*c6/r7*6.0*para.alp6*t6*damp6*damp6+para.s18*c6*r42/r9*18.0*para.alp8*t8*damp8*damp8; - - dc6_rest = para.s6/r6*damp6+3.0*para.s18*r42/r8*damp8; - dc6i[iat] += dc6_rest*dc6iji; - dc6i[jat] += dc6_rest*dc6ijj; - dc6_rest_sum[linij] += dc6_rest; - } // end tau - } // end jat - } // end iat - } // end d3_0 - else if(para.version == "d3_bj") - { - double r4; - for(int iat=0; iat!=ucell.nat; iat++) - { - get_dc6_dcnij(para.mxc[iz[iat]], para.mxc[iz[iat]], cn[iat], cn[iat], iz[iat], iz[iat], iat, iat, c6, dc6iji, dc6ijj); - - linii = lin(iat, iat); - c6save[linii] = c6; - dc6ij[iat][iat] = dc6iji; - r42 = para.r2r4[iz[iat]]*para.r2r4[iz[iat]]; - r0 = para.rs6*sqrt(3.0*r42)+para.rs18; - rcovij = para.rcov[iz[iat]]+para.rcov[iz[iat]]; - - for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) - for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) - for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) - { - tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; - - // first dE/d(tau) - r2 = tau.norm2(); - if(r2 > 0.1 && r2 < para.rthr2) - { - r = sqrt(r2); - r4 = r2*r2; - r6 = pow(r2, 3); - r7 = r6*r; - r8 = r6*r2; - r9 = r8*r; - - t6 = r6+pow(r0, 6); - t8 = r8+pow(r0, 8); - - // d(1/r^(-6)+r0^6)/d(r) - drij[linii][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]] += -para.s6*c6*6.0*r4*r/(t6*t6)*0.5-para.s18*c6*24.0*r42*r7/(t8*t8)*0.5; - - dc6_rest = (para.s6/t6+3.0*para.s18*r42/t8)*0.5; - dc6i[iat] += dc6_rest*(dc6iji+dc6ijj); - dc6_rest_sum[linii] += dc6_rest; - } - } // end tau - for(int jat=0; jat!=iat; jat++) - { - get_dc6_dcnij(para.mxc[iz[iat]], para.mxc[iz[jat]], cn[iat], cn[jat], iz[iat], iz[jat], iat, jat, c6, dc6iji, dc6ijj); - - linij = lin(iat, jat); - c6save[linij] = c6; - r42 = para.r2r4[iz[iat]]*para.r2r4[iz[jat]]; - r0 = para.rs6*sqrt(3.0*r42)+para.rs18; - rcovij = para.rcov[iz[iat]]+para.rcov[iz[jat]]; - dc6ij[jat][iat] = dc6iji; - dc6ij[iat][jat] = dc6ijj; - for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) - for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) - for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) - { - tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; - r2 = (xyz[jat]-xyz[iat]+tau).norm2(); - if(r2 > para.rthr2) continue; - - r = sqrt(r2); - r4 = r2*r2; - r6 = pow(r2, 3); - r7 = r6*r; - r8 = r6*r2; - r9 = r8*r; - - t6 = r6+pow(r0, 6); - t8 = r8+pow(r0, 8); - - drij[linij][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]] += -para.s6*c6*6.0*r4*r/(t6*t6)-para.s18*c6*24.0*r42*r7/(t8*t8); - - dc6_rest = para.s6/t6+3.0*para.s18*r42/t8; - dc6i[iat] += dc6_rest*dc6iji; - dc6i[jat] += dc6_rest*dc6ijj; - dc6_rest_sum[linij] += dc6_rest; - } // end tau - } // end jat - } // end iat - } // end d3_bj - - if(para.abc) - { - Vector3 ijvec, ikvec, jkvec, jtau, ktau; - vector repmin(3), repmax(3); - double sr9=0.75, alp9=-16.0; - double linik, linjk, rij2, rik2, rjk2, rr0ij, rr0ik, rr0jk, geomean2, geomean, geomean3, r0av, r; - double c6ij, c6ik, c6jk, c9, damp9, ang, dfdmp, dang, tmp1, dc9; - for(int iat=2; iat!=ucell.nat; iat++) - for(int jat=1; jat!=iat; jat++) - { - linij = lin(iat, jat); - ijvec = xyz[jat] - xyz[iat]; - - c6ij = c6save[linij]; - for(int kat=0; kat!=jat; kat++) - { - linik = lin(iat, kat); - linjk = lin(jat, kat); - ikvec = xyz[kat] - xyz[iat]; - jkvec = xyz[kat] - xyz[jat]; - - c6ik = c6save[linik]; - c6jk = c6save[linjk]; - c9 = -1.0*sqrt(c6ij*c6ik*c6jk); - - for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) - { - repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); - repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); - for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) - { - repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); - repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); - for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) - { - repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); - repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); - jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; - rij2 = (ijvec+jtau).norm2(); - if(rij2>para.cn_thr2) continue; - rr0ij = sqrt(rij2)/para.r0ab[iz[jat]][iz[iat]]; - - for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) - for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) - for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) - { - ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; - rik2 = (ikvec+ktau).norm2(); - if(rik2>para.cn_thr2) continue; - - rjk2 = (jkvec+ktau-jtau).norm2(); - if(rjk2>para.cn_thr2) continue; - rr0ik = sqrt(rik2)/para.r0ab[iz[kat]][iz[iat]]; - rr0jk = sqrt(rjk2)/para.r0ab[iz[kat]][iz[jat]]; - - geomean2 = rij2*rjk2*rik2; - r0av = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); - damp9 = 1.0/(1.0+6.0*pow(sr9*r0av, alp9)); - geomean = sqrt(geomean2); - geomean3 = geomean*geomean2; - ang = 0.375*(rij2+rjk2-rik2)*(rij2-rjk2+rik2)*(-rij2+rjk2+rik2)/(geomean3*geomean2)+1.0/geomean3; - dc6_rest = ang*damp9; - dfdmp = 2.0*alp9*pow(0.75*r0av, alp9)*damp9*damp9; - - r = sqrt(rij2); - dang = -0.375*(pow(rij2, 3)+pow(rij2, 2)*(rjk2+rik2)+rij2*(3.0*pow(rjk2, 2)+2.0*rjk2*rik2+3.0*pow(rik2, 2))-5.0*pow(rjk2-rik2, 2)*(rjk2+rik2))/(r*geomean3*geomean2); - tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; - drij[linij][jtaux+rep_vdw[0]][jtauy+rep_vdw[1]][jtauz+rep_vdw[2]] -= tmp1; - - r = sqrt(rik2); - dang = -0.375*(pow(rik2, 3)+pow(rik2, 2)*(rjk2+rij2)+rik2*(3.0*pow(rjk2, 2)+2.0*rjk2*rij2+3.0*pow(rij2, 2))-5.0*pow(rjk2-rij2, 2)*(rjk2+rij2))/(r*geomean3*geomean2); - tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; - drij[linik][ktaux+rep_vdw[0]][ktauy+rep_vdw[1]][ktauz+rep_vdw[2]] -= tmp1; - - r = sqrt(rjk2); - dang = -0.375*(pow(rjk2, 3)+pow(rjk2, 2)*(rik2+rij2)+rjk2*(3.0*pow(rik2, 2)+2.0*rik2*rij2+3.0*pow(rij2, 2))-5.0*pow(rik2-rij2, 2)*(rik2+rij2))/(r*geomean3*geomean2); - tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; - drij[linjk][ktaux-jtaux+rep_vdw[0]][ktauy-jtauy+rep_vdw[1]][ktauz-jtauz+rep_vdw[2]] -= tmp1; - - dc9 = (dc6ij[jat][iat]/c6ij+dc6ij[kat][iat]/c6ik)*c9*0.5; - dc6i[iat] += dc6_rest*dc9; - - dc9 = (dc6ij[iat][jat]/c6ij+dc6ij[kat][jat]/c6jk)*c9*0.5; - dc6i[jat] += dc6_rest*dc9; - - dc9 = (dc6ij[iat][kat]/c6ik+dc6ij[jat][kat]/c6jk)*c9*0.5; - dc6i[kat] += dc6_rest*dc9; - } // end ktau - } // end jtauz - } //end jtauy - } // end jtaux - } // end kat - } // end jat - - for(int iat=1; iat!=ucell.nat; iat++) - { - int jat = iat; - linij = lin(iat, jat); - ijvec.set(0, 0, 0); - - c6ij = c6save[linij]; - for(int kat=0; kat!=iat; kat++) - { - linjk = lin(jat, kat); - linik = linjk; - ikvec = xyz[kat] - xyz[iat]; - jkvec = ikvec; - - c6ik = c6save[linik]; - c6jk = c6ik; - c9 = -1.0*sqrt(c6ij*c6ik*c6jk); - - for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) - { - repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); - repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); - for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) - { - repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); - repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); - for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) - { - repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); - repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); - if(jtaux == 0 && jtauy == 0 && jtauz == 0) continue; - jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; - rij2 = jtau.norm2(); - if(rij2>para.cn_thr2) continue; - rr0ij = sqrt(rij2)/para.r0ab[iz[jat]][iz[iat]]; - - for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) - for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) - for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) - { - ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; - rik2 = (ikvec+ktau).norm2(); - if(rik2>para.cn_thr2) continue; - - rjk2 = (jkvec+ktau-jtau).norm2(); - if(rjk2>para.cn_thr2) continue; - rr0ik = sqrt(rik2)/para.r0ab[iz[kat]][iz[iat]]; - rr0jk = sqrt(rjk2)/para.r0ab[iz[kat]][iz[jat]]; - - geomean2 = rij2*rjk2*rik2; - r0av = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); - damp9 = 1.0/(1.0+6.0*pow(sr9*r0av, alp9)); - geomean = sqrt(geomean2); - geomean3 = geomean*geomean2; - ang = 0.375*(rij2+rjk2-rik2)*(rij2-rjk2+rik2)*(-rij2+rjk2+rik2)/(geomean3*geomean2)+1.0/geomean3; - dc6_rest = ang*damp9/2.0; - dfdmp = 2.0*alp9*pow(0.75*r0av, alp9)*damp9*damp9; - - r = sqrt(rij2); - dang = -0.375*(pow(rij2, 3)+pow(rij2, 2)*(rjk2+rik2)+rij2*(3.0*pow(rjk2, 2)+2.0*rjk2*rik2+3.0*pow(rik2, 2))-5.0*pow(rjk2-rik2, 2)*(rjk2+rik2))/(r*geomean3*geomean2); - tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; - drij[linij][jtaux+rep_vdw[0]][jtauy+rep_vdw[1]][jtauz+rep_vdw[2]] -= tmp1/2.0; - - r = sqrt(rik2); - dang = -0.375*(pow(rik2, 3)+pow(rik2, 2)*(rjk2+rij2)+rik2*(3.0*pow(rjk2, 2)+2.0*rjk2*rij2+3.0*pow(rij2, 2))-5.0*pow(rjk2-rij2, 2)*(rjk2+rij2))/(r*geomean3*geomean2); - tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; - drij[linik][ktaux+rep_vdw[0]][ktauy+rep_vdw[1]][ktauz+rep_vdw[2]] -= tmp1/2.0; - - r = sqrt(rjk2); - dang = -0.375*(pow(rjk2, 3)+pow(rjk2, 2)*(rik2+rij2)+rjk2*(3.0*pow(rik2, 2)+2.0*rik2*rij2+3.0*pow(rij2, 2))-5.0*pow(rik2-rij2, 2)*(rik2+rij2))/(r*geomean3*geomean2); - tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; - drij[linjk][ktaux-jtaux+rep_vdw[0]][ktauy-jtauy+rep_vdw[1]][ktauz-jtauz+rep_vdw[2]] -= tmp1/2.0; - - dc9 = (dc6ij[jat][iat]/c6ij+dc6ij[kat][iat]/c6ik)*c9*0.5; - dc6i[iat] += dc6_rest*dc9; - - dc9 = (dc6ij[iat][jat]/c6ij+dc6ij[kat][jat]/c6jk)*c9*0.5; - dc6i[jat] += dc6_rest*dc9; - - dc9 = (dc6ij[iat][kat]/c6ik+dc6ij[jat][kat]/c6jk)*c9*0.5; - dc6i[kat] += dc6_rest*dc9; - } // end ktau - } // end jtauz - } //end jtauy - } // end jtaux - } // end kat - } // end iat - - for(int iat=1; iat!=ucell.nat; iat++) - for(int jat=0; jat!=iat; jat++) - { - int kat = jat; - linij = lin(iat, jat); - linjk = lin(jat, kat); - linik = linij; - ikvec = xyz[kat] - xyz[iat]; - ijvec = ikvec; - jkvec.set(0, 0, 0); - - c6ij = c6save[linij]; - c6ik = c6ij; - c6jk = c6save[linjk]; - c9 = -1.0*sqrt(c6ij*c6ik*c6jk); - - for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) - { - repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); - repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); - for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) - { - repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); - repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); - for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) - { - repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); - repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); - jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; - rij2 = (ijvec+jtau).norm2(); - if(rij2>para.cn_thr2) continue; - rr0ij = sqrt(rij2)/para.r0ab[iz[jat]][iz[iat]]; - - for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) - for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) - for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) - { - if(jtaux == ktaux && jtauy == ktauy && jtauz == ktauz) continue; - ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; - rik2 = (ikvec+ktau).norm2(); - if(rik2>para.cn_thr2) continue; - rr0ik = sqrt(rik2)/para.r0ab[iz[kat]][iz[iat]]; - - rjk2 = (jkvec+ktau-jtau).norm2(); - if(rjk2>para.cn_thr2) continue; - rr0jk = sqrt(rjk2)/para.r0ab[iz[kat]][iz[jat]]; - - geomean2 = rij2*rjk2*rik2; - r0av = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); - damp9 = 1.0/(1.0+6.0*pow(sr9*r0av, alp9)); - geomean = sqrt(geomean2); - geomean3 = geomean*geomean2; - ang = 0.375*(rij2+rjk2-rik2)*(rij2-rjk2+rik2)*(-rij2+rjk2+rik2)/(geomean3*geomean2)+1.0/geomean3; - dc6_rest = ang*damp9/2.0; - dfdmp = 2.0*alp9*pow(0.75*r0av, alp9)*damp9*damp9; - - r = sqrt(rij2); - dang = -0.375*(pow(rij2, 3)+pow(rij2, 2)*(rjk2+rik2)+rij2*(3.0*pow(rjk2, 2)+2.0*rjk2*rik2+3.0*pow(rik2, 2))-5.0*pow(rjk2-rik2, 2)*(rjk2+rik2))/(r*geomean3*geomean2); - tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; - drij[linij][jtaux+rep_vdw[0]][jtauy+rep_vdw[1]][jtauz+rep_vdw[2]] -= tmp1/2.0; - - r = sqrt(rik2); - dang = -0.375*(pow(rik2, 3)+pow(rik2, 2)*(rjk2+rij2)+rik2*(3.0*pow(rjk2, 2)+2.0*rjk2*rij2+3.0*pow(rij2, 2))-5.0*pow(rjk2-rij2, 2)*(rjk2+rij2))/(r*geomean3*geomean2); - tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; - drij[linik][ktaux+rep_vdw[0]][ktauy+rep_vdw[1]][ktauz+rep_vdw[2]] -= tmp1/2.0; - - r = sqrt(rjk2); - dang = -0.375*(pow(rjk2, 3)+pow(rjk2, 2)*(rik2+rij2)+rjk2*(3.0*pow(rik2, 2)+2.0*rik2*rij2+3.0*pow(rij2, 2))-5.0*pow(rik2-rij2, 2)*(rik2+rij2))/(r*geomean3*geomean2); - tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; - drij[linjk][ktaux-jtaux+rep_vdw[0]][ktauy-jtauy+rep_vdw[1]][ktauz-jtauz+rep_vdw[2]] -= tmp1/2.0; - - dc9 = (dc6ij[jat][iat]/c6ij+dc6ij[kat][iat]/c6ik)*c9*0.5; - dc6i[iat] += dc6_rest*dc9; - - dc9 = (dc6ij[iat][jat]/c6ij+dc6ij[kat][jat]/c6jk)*c9*0.5; - dc6i[jat] += dc6_rest*dc9; - - dc9 = (dc6ij[iat][kat]/c6ik+dc6ij[jat][kat]/c6jk)*c9*0.5; - dc6i[kat] += dc6_rest*dc9; - } // end ktau - } // end jtauz - } //end jtauy - } // end jtaux - } // end jat - // end iat - - for(int iat=0; iat!=ucell.nat; iat++) - { - int jat = iat; - int kat = iat; - ijvec.set(0, 0, 0); - linij = lin(iat, jat); - linik = lin(iat, kat); - linjk = lin(jat, kat); - ikvec = ijvec; - jkvec = ikvec; - c6ij = c6save[linij]; - c6ik = c6ij; - c6jk = c6ij; - c9 = -1.0*sqrt(c6ij*c6ik*c6jk); - - for(int jtaux=-rep_cn[0]; jtaux<=rep_cn[0]; jtaux++) - { - repmin[0] = max(-rep_cn[0], jtaux-rep_cn[0]); - repmax[0] = min(rep_cn[0], jtaux+rep_cn[0]); - for(int jtauy=-rep_cn[1]; jtauy<=rep_cn[1]; jtauy++) - { - repmin[1] = max(-rep_cn[1], jtauy-rep_cn[1]); - repmax[1] = min(rep_cn[1], jtauy+rep_cn[1]); - for(int jtauz=-rep_cn[2]; jtauz<=rep_cn[2]; jtauz++) - { - repmin[2] = max(-rep_cn[2], jtauz-rep_cn[2]); - repmax[2] = min(rep_cn[2], jtauz+rep_cn[2]); - if(jtaux == 0 && jtauy == 0 && jtauz == 0) continue; - jtau = static_cast(jtaux)*lat[0]+static_cast(jtauy)*lat[1]+static_cast(jtauz)*lat[2]; - rij2 = jtau.norm2(); - if(rij2>para.cn_thr2) continue; - rr0ij = sqrt(rij2)/para.r0ab[iz[jat]][iz[iat]]; - - for(int ktaux=repmin[0]; ktaux<=repmax[0]; ktaux++) - for(int ktauy=repmin[1]; ktauy<=repmax[1]; ktauy++) - for(int ktauz=repmin[2]; ktauz<=repmax[2]; ktauz++) - { - if(ktaux == 0 && ktauy == 0 && ktauz == 0) continue; - if(jtaux == ktaux && jtauy == ktauy && jtauz == ktauz) continue; - ktau = static_cast(ktaux)*lat[0]+static_cast(ktauy)*lat[1]+static_cast(ktauz)*lat[2]; - rik2 = ktau.norm2(); - if(rik2>para.cn_thr2) continue; - rr0ik = sqrt(rik2)/para.r0ab[iz[kat]][iz[iat]]; - - rjk2 = (jkvec+ktau-jtau).norm2(); - if(rjk2>para.cn_thr2) continue; - rr0jk = sqrt(rjk2)/para.r0ab[iz[kat]][iz[jat]]; - - geomean2 = rij2*rjk2*rik2; - r0av = pow(rr0ij*rr0ik*rr0jk, 1.0/3.0); - damp9 = 1.0/(1.0+6.0*pow(sr9*r0av, alp9)); - geomean = sqrt(geomean2); - geomean3 = geomean*geomean2; - ang = 0.375*(rij2+rjk2-rik2)*(rij2-rjk2+rik2)*(-rij2+rjk2+rik2)/(geomean3*geomean2)+1.0/geomean3; - dc6_rest = ang*damp9/6.0; - dfdmp = 2.0*alp9*pow(0.75*r0av, alp9)*damp9*damp9; - - r = sqrt(rij2); - dang = -0.375*(pow(rij2, 3)+pow(rij2, 2)*(rjk2+rik2)+rij2*(3.0*pow(rjk2, 2)+2.0*rjk2*rik2+3.0*pow(rik2, 2))-5.0*pow(rjk2-rik2, 2)*(rjk2+rik2))/(r*geomean3*geomean2); - tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; - drij[linij][jtaux+rep_vdw[0]][jtauy+rep_vdw[1]][jtauz+rep_vdw[2]] -= tmp1/6.0; - - r = sqrt(rik2); - dang = -0.375*(pow(rik2, 3)+pow(rik2, 2)*(rjk2+rij2)+rik2*(3.0*pow(rjk2, 2)+2.0*rjk2*rij2+3.0*pow(rij2, 2))-5.0*pow(rjk2-rij2, 2)*(rjk2+rij2))/(r*geomean3*geomean2); - tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; - drij[linik][ktaux+rep_vdw[0]][ktauy+rep_vdw[1]][ktauz+rep_vdw[2]] -= tmp1/6.0; - - r = sqrt(rjk2); - dang = -0.375*(pow(rjk2, 3)+pow(rjk2, 2)*(rik2+rij2)+rjk2*(3.0*pow(rik2, 2)+2.0*rik2*rij2+3.0*pow(rij2, 2))-5.0*pow(rik2-rij2, 2)*(rik2+rij2))/(r*geomean3*geomean2); - tmp1 = -dang*c9*damp9+dfdmp/r*c9*ang; - drij[linjk][ktaux-jtaux+rep_vdw[0]][ktauy-jtauy+rep_vdw[1]][ktauz-jtauz+rep_vdw[2]] -= tmp1/6.0; - - dc9 = (dc6ij[jat][iat]/c6ij+dc6ij[kat][iat]/c6ik)*c9*0.5; - dc6i[iat] += dc6_rest*dc9; - - dc9 = (dc6ij[iat][jat]/c6ij+dc6ij[kat][jat]/c6jk)*c9*0.5; - dc6i[jat] += dc6_rest*dc9; - - dc9 = (dc6ij[iat][kat]/c6ik+dc6ij[jat][kat]/c6jk)*c9*0.5; - dc6i[kat] += dc6_rest*dc9; - } // end ktau - } // end jtauz - } // end jtauy - } // jtaux - } // end iat - } - - // dE/dr_ij * dr_ij/dxyz_i - double expterm, dcnn, x1; - Vector3 rij, vec3; - for(int iat=1; iat!=ucell.nat; iat++) - for(int jat=0; jat!=iat; jat++) - { - linij = lin(iat, jat); - rcovij = para.rcov[iz[iat]]+para.rcov[iz[jat]]; - for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) - for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) - for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) - { - tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; - rij = xyz[jat]-xyz[iat]+tau; - r2 = rij.norm2(); - if(r2 > para.rthr2 || r2 < 0.5) continue; - r = sqrt(r2); - if(r2 < para.cn_thr2) - { - expterm = exp(-para.k1*(rcovij/r-1.0)); - dcnn = -para.k1*rcovij*expterm/(r2*(expterm+1.0)*(expterm+1.0)); - } - else - dcnn = 0.0; - x1 = drij[linij][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]]+dcnn*(dc6i[iat]+dc6i[jat]); - vec3 = x1*rij/r; - g[iat] += vec3; - g[jat] -= vec3; - - vector vec = {vec3.x, vec3.y, vec3.z}; - vector rij_vec = {rij.x, rij.y, rij.z}; - for(size_t i=0; i!=3; i++) - for(size_t j=0; j!=3; j++) - { - sigma(i, j) += vec[j]*rij_vec[i]; - } - } // end tau - } // end iat, jat - for(int iat=0; iat!=ucell.nat; iat++) - { - linii = lin(iat, iat); - rcovij = para.rcov[iz[iat]]+para.rcov[iz[iat]]; - for(int taux=-rep_vdw[0]; taux<=rep_vdw[0]; taux++) - for(int tauy=-rep_vdw[1]; tauy<=rep_vdw[1]; tauy++) - for(int tauz=-rep_vdw[2]; tauz<=rep_vdw[2]; tauz++) - { - if(taux == 0 && tauy == 0 && tauz == 0) continue; - tau = static_cast(taux)*lat[0]+static_cast(tauy)*lat[1]+static_cast(tauz)*lat[2]; - r2 = tau.norm2(); - r = sqrt(r2); - if(r2 < para.cn_thr2) - { - expterm = exp(-para.k1*(rcovij/r-1.0)); - dcnn = -para.k1*rcovij*expterm/(r2*(expterm+1.0)*(expterm+1.0)); - } - else - dcnn = 0.0; - x1 = drij[linii][taux+rep_vdw[0]][tauy+rep_vdw[1]][tauz+rep_vdw[2]]+dcnn*dc6i[iat]; - - vec3 = x1*tau/r; - vector vec = {vec3.x, vec3.y, vec3.z}; - vector tau_vec = {tau.x, tau.y, tau.z}; - for(size_t i=0; i!=3; i++) - for(size_t j=0; j!=3; j++) - { - sigma(i, j) += vec[j]*tau_vec[i]; - } - } // end tau - } // end iat -} - -void Vdwd3::cal_force() -{ - TITLE("Vdwd3","cal_force"); - - force.clear(); - force.resize(ucell.nat); - - vector> g; - g.clear(); - g.resize(ucell.nat); - matrix sigma(3, 3); - - pbcgdisp(g, sigma); - - for(size_t iat=0; iat!=ucell.nat; iat++) - force[iat] = -2.0*g[iat]; - -} - -void Vdwd3::cal_stress() -{ - TITLE("Vdwd3","cal_stress"); - - vector> g; - g.clear(); - g.resize(ucell.nat); - matrix sigma(3, 3); - - pbcgdisp(g, sigma); - - stress = Matrix3( - 2.0*sigma(0, 0), 2.0*sigma(0, 1), 2.0*sigma(0, 2), - 2.0*sigma(1, 0), 2.0*sigma(1, 1), 2.0*sigma(1, 2), - 2.0*sigma(2, 0), 2.0*sigma(2, 1), 2.0*sigma(2, 2) - )/ucell.omega; - -} +#include"vdwd3.h" +#include"../src_global/element_name.h" +#include"../src_global/constants.h" +#include"../src_global/global_function.h" +#include +#include + +Vdwd3::Vdwd3( const UnitCell_pseudo &unitcell): + energy_result(0), + noabc(true), + alp(14.0), + max_elem(94), + maxc(5), + nline(32385), + ucell(unitcell), + init_set(false) +{ + disp = 0.0; + init_C6_tmp(); + init_r2r4(); + add_r2r4=VECTOR_TO_PTR(r2r4); + init_rcov(); + add_rcov=VECTOR_TO_PTR(rcov); +} + +void Vdwd3::atomkind (const UnitCell_pseudo &unitcell) +{ + atom_kind.resize(unitcell.ntype) ; + for ( vector::size_type i=0 ; i!=unitcell.ntype ; i++ ) + { + for (int j=0; j!=element_name.size(); j++) + { + if ( unitcell.atoms[i].psd == element_name[j] ) + { + atom_kind[i] = j ; + break; + } + } + } + return ; +} + + +void Vdwd3::XYZ( const UnitCell_pseudo &unitcell,double (*xyz)[3],int *iz) +{ + int k = 0; + for(int it=0 ; it=100) + { + i-=100; + icn+=1; + } + return icn; +} + +void Vdwd3::loadc6() +{ + init_mxc(); + int k = 0,iat,jat,iatcn,jatcn; + for(int n=0;n(C6_tmp[k+1])-1; + jat = static_cast(C6_tmp[k+2])-1; + iatcn = limit(iat); + jatcn = limit(jat); + + mxc[iat] = max(mxc[iat],iatcn); + mxc[jat] = max(mxc[jat],jatcn); + + c6ab[0][jatcn-1][iatcn-1][jat][iat] = C6_tmp[k]; + c6ab[1][jatcn-1][iatcn-1][jat][iat] = C6_tmp[k+3]; + c6ab[2][jatcn-1][iatcn-1][jat][iat] = C6_tmp[k+4]; + + c6ab[0][iatcn-1][jatcn-1][iat][jat] = C6_tmp[k]; + c6ab[1][iatcn-1][jatcn-1][iat][jat] = C6_tmp[k+4]; + c6ab[2][iatcn-1][jatcn-1][iat][jat] = C6_tmp[k+3]; + + } + return; +} + +void Vdwd3::setlat( const UnitCell_pseudo &unitcell) +{ + lat[0][0] = unitcell.latvec.e11* unitcell.lat0; + lat[0][1] = unitcell.latvec.e12* unitcell.lat0; + lat[0][2] = unitcell.latvec.e13* unitcell.lat0; + + lat[1][0] = unitcell.latvec.e21* unitcell.lat0; + lat[1][1] = unitcell.latvec.e22* unitcell.lat0; + lat[1][2] = unitcell.latvec.e23* unitcell.lat0; + + lat[2][0] = unitcell.latvec.e31* unitcell.lat0; + lat[2][1] = unitcell.latvec.e32* unitcell.lat0; + lat[2][2] = unitcell.latvec.e33* unitcell.lat0; + + return; +} + +/* void Vdwd3::setfuncpar(int &ver) +{ + if(ver==1) + { + s6 = 1.0; + rs6 = 1.217; + s18 = 0.722; + rs18 = 1.0; + } + else if(ver==2) + { + s6 = 1.0; + rs6 = 0.4289; + s18 = 0.7875; + rs18 = 4.4407; + } + return; +} */ + +void Vdwd3::initset() +{ + if(!init_set) + { + if(abc) + { + noabc = !abc; + } + atomkind(ucell); + loadc6(); + setlat(ucell); + setr0ab_(&max_elem,&BOHR_TO_A,r0ab); +/* if((s6==0)&&(rs6==0)&&(s18==0)&&(rs18==0)&&(rthr2==0)) + { + setfuncpar(version); + rthr2=95**2; + } */ + for(int i=0 ; i<3 ; i++) + { + tau_max[i] = 0; + } + if(model=="radius") + { + set_criteria_(&rthr2,lat,tau_max); + for(int i=0 ; i<3 ; i++) + { + rep_vdw[i] = int(tau_max[i])+1; + } + } + set_criteria_(&cn_thr2,lat,tau_max); + for(int i=0 ; i<3 ; i++) + { + rep_cn[i] = int(tau_max[i])+1; + } + for(int i=0 ; i<3 ; i++) + { + for(int j=0 ; j<3 ; j++) + { + stress[i][i] = 0; + sigma[i][i] = 0; + } + } + + init_set = true; + } + return; +} + +double Vdwd3::energy() +{ + TITLE("Vdwd3","energy"); + initset(); + double xyz[ucell.nat][3]; + int iz[ucell.nat]; + + XYZ(ucell,xyz,iz); + + double alp2 = alp+2; + double alp4 = alp+4; + pbcedisp_(&max_elem,&maxc,&ucell.nat,xyz,iz,c6ab,mxc,add_r2r4, + r0ab,add_rcov,&rs6,&rs18,&rs18,&alp,&alp2,&alp4, + &version,&noabc,&e6,&e8,&e10,&e12,&e63,lat, + &rthr2,rep_vdw,&cn_thr2,rep_cn); + + energy_result = (-s6*e6-s18*e8-e63)*2; + return energy_result; +} + +vector< vector > Vdwd3::force( + const bool force_for_vdw, + const bool stress_for_vdw, + matrix &force_vdw, + matrix &stress_result +) +{ + TITLE("Vdwd3","force"); + initset(); + double xyz[ucell.nat][3]; + int iz[ucell.nat]; + XYZ(ucell,xyz,iz); + double g[ucell.nat][3]; + for(int iat=0; iat!=ucell.nat; ++iat) + { + for(int j=0; j!=3; ++j) + { + g[iat][j] = 0; + } + } + + force_result.resize(ucell.nat); + for( int iat=0; iat!=ucell.nat; ++iat ) + { + force_result[iat].assign(3,0); + } + if(stress_for_vdw) stress_result.zero_out(); + + double alp2 = alp+2; + double alp4 = alp+4; + pbcgdisp_(&max_elem,&maxc,&ucell.nat,xyz,iz,c6ab,mxc,add_r2r4, + r0ab,add_rcov,&s6,&s18,&rs6,&rs18,&rs18,&alp,&alp2,&alp4, + &noabc,&version,g,&disp,stress,sigma,lat,rep_vdw,rep_cn, + &rthr2,&cn_thr2); + + for(int iat=0 ; iat -#include + +#include"unitcell_pseudo.h" +#include +#include"../input_conv.h" + +#ifdef __cplusplus +extern "C"{ +#endif +void setr0ab_(const int *max_elem,const double *autoang, + double (*r0ab)[94]); +void set_criteria_(double *rthr2,double (*lat)[3],double *tau_max); +void pbcedisp_(const int *max_elem,const int *maxc,const int *n, + double (*xyz)[3],int *iz,double (*c6ab)[5][5][94][94], + int *mxc,double *r2r4,double (*r0ab)[94], + double *rcov,double *rs6,double *rs8, + double *rs10,double *alp6,double *alp8,double *alp10, + int *version,bool *noabc, double *e6,double *e8,double *e10, + double *e12,double *e63,double (*lat)[3],double *rthr2, + int *rep_vdw,double *cn_thr2,int *rep_cn); +void pbcgdisp_(const int *max_elem,const int *maxc,const int *n, + double (*xyz)[3],int *iz,double (*c6ab)[5][5][94][94], + int *mxc,double *r2r4,double (*r0ab)[94], + double *rcov,double *s6,double *s18,double *rs6, + double *rs8,double *rs10,double *alp6,double *alp8, + double *alp10,bool *noabc,int *version,double (*g)[3],double *disp, + double (*stress)[3],double (*sigma)[3],double (*lat)[3],int *rep_v, + int *rep_cn,double *crit_vdw,double *crit_cn); +#ifdef __cplusplus +} +#endif class Vdwd3 { -public: - - Vdwd3(const UnitCell_pseudo &unit_in, Vdwd3_Parameters ¶_in); - - void cal_energy(); - void cal_force(); - void cal_stress(); - - const double &get_energy()const{ return energy; } - const vector> &get_force() const{ return force; } - const Matrix3 &get_stress()const{ return stress; } - -private: - - const UnitCell_pseudo &ucell; - Vdwd3_Parameters ¶ - - double energy = 0; - vector> force; - Matrix3 stress; - - vector> lat; - vector iz; - vector> xyz; - vector rep_vdw; - vector rep_cn; - - void init(const UnitCell_pseudo &ucell); - void set_criteria(double &rthr, vector> &lat, vector &tau_max); - vector atomkind(const UnitCell_pseudo &ucell); - void getc6(int &iat, int &jat, double &nci, double &ncj, double &c6); - void pbcncoord(vector &cn); - void pbcthreebody(vector &iz, vector> &lat, vector> &xyz, vector &rep_cn, vector &cc6ab, double &eabc); - void pbcgdisp(vector> &g, matrix &sigma); - void get_dc6_dcnij(int &mxci, int &mxcj, double &cni, double &cnj, int &izi, int &izj, int &iat, int &jat, double &c6check, double &dc6i, double &dc6j); - int lin(int &i1, int &i2) {int idum1 = max(i1+1, i2+1); int idum2 = min(i1+1, i2+1); int res = idum2+idum1*(idum1-1)/2-1; return res;} + public: + Vdwd3( const UnitCell_pseudo &unitcell); + + bool vdwD3; + + double energy_result; + double energy(); + + vector< vector > force_result; + vector< vector > force( + const bool force_for_vdw, + const bool stress_for_vdw, + matrix &force_vdw, + matrix &stress_result + ); + + private: + //third-order term? + bool abc; + bool noabc; + //R^2 distance neglect threshold (important for speed in case of large systems) (a.u.) + double rthr2; + //R^2 distance to cutoff for CN_calculation (a.u.) + double cn_thr2; + + string model; + + double s6; + double rs6; + double s18; + double alp; + double rs18; + + //energies + double e6; + double e8; + double e10; + double e12; + //3_th energy + double e63; + + + const int max_elem; + //maximum coordination number references per element + const int maxc; + const int nline; + + const UnitCell_pseudo &ucell; + vector atom_kind; + void atomkind(const UnitCell_pseudo &unitcell); + + void XYZ(const UnitCell_pseudo &unitcell,double (*xyz)[3],int *iz); + + //C6 for all element pairs + vector C6_tmp; + void init_C6_tmp(); + double c6ab[3][5][5][94][94]; + //how many different C6 for one element + int mxc[94]; + void init_mxc(); + int limit(int &i); + void loadc6(); + + //lattice in au + double lat[3][3]; + void setlat( const UnitCell_pseudo &unitcell); + + int version; + //void setfuncpar(int &ver); + + //atomic / values + vector r2r4; + void init_r2r4(); + double* add_r2r4; + //covalent radii + vector rcov; + void init_rcov(); + double* add_rcov; + + //cut-off radii for all element pairs + double r0ab[94][94]; + double tau_max[3]; + //repetitions of the unitcell to match the rthr and c_thr + int rep_vdw[3]; + int rep_cn[3]; + + bool init_set; + void initset(); + + //force and stress + double stress[3][3]; + double sigma[3][3]; + double disp; + + friend void Input_Conv::Convert(); }; -#endif \ No newline at end of file +#endif diff --git a/ABACUS.develop/source/src_pw/vdwd3_parameters.cpp b/ABACUS.develop/source/src_pw/vdwd3_parameters.cpp index 90bad85fa9..f5c2b486a4 100644 --- a/ABACUS.develop/source/src_pw/vdwd3_parameters.cpp +++ b/ABACUS.develop/source/src_pw/vdwd3_parameters.cpp @@ -1,33149 +1,32445 @@ -//========================================================== -// AUTHOR, Yuyang Ji -// DATE , 2021-04-19 -//========================================================== - -#include "vdwd3_parameters.h" -#include "src_global/constants.h" - -Vdwd3_Parameters::Vdwd3_Parameters(): - mxc(max_elem, 1), - r0ab(max_elem, vector(max_elem)), - c6ab(3, vector>>>(5, vector>>(5, vector>(max_elem, vector(max_elem))))) -{ - init_C6(); - init_r2r4(); - init_rcov(); - init_r0ab(); -} - -void Vdwd3_Parameters::init_C6() -{ - vector C6_tmp={ - 0.30267000E+1,0.100E+1,0.100E+1,0.91180000E+0,0.91180000E+0 - ,0.20835000E+1,0.200E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.15583000E+1,0.200E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.38944800E+2,0.300E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.22150800E+2,0.300E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.11634454E+4,0.300E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.24441500E+2,0.400E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.14824600E+2,0.400E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.49461900E+3,0.400E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.25748630E+3,0.400E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.17314300E+2,0.500E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.11097500E+2,0.500E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.28373080E+3,0.500E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.16159710E+3,0.500E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.10717770E+3,0.500E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.12140200E+2,0.600E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.81841000E+1,0.600E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.16990300E+3,0.600E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.10295600E+3,0.600E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.71279400E+2,0.600E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.49113000E+2,0.600E+1,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.87171000E+1,0.700E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.61380000E+1,0.700E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.10848540E+3,0.700E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.68645800E+2,0.700E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.49113200E+2,0.700E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.34814600E+2,0.700E+1,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.25268500E+2,0.700E+1,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.67180000E+1,0.800E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.48949000E+1,0.800E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - 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,0.56256740E+3,0.482E+3,0.193E+3,0.39098000E+1,0.29095000E+1 - ,0.66728070E+3,0.482E+3,0.194E+3,0.39098000E+1,0.19209000E+1 - ,0.15719910E+3,0.482E+3,0.204E+3,0.39098000E+1,0.19697000E+1 - ,0.15506850E+3,0.482E+3,0.205E+3,0.39098000E+1,0.19441000E+1 - ,0.11488240E+3,0.482E+3,0.206E+3,0.39098000E+1,0.19985000E+1 - ,0.92650800E+2,0.482E+3,0.207E+3,0.39098000E+1,0.20143000E+1 - ,0.64174400E+2,0.482E+3,0.208E+3,0.39098000E+1,0.19887000E+1 - ,0.27667550E+3,0.482E+3,0.212E+3,0.39098000E+1,0.19496000E+1 - ,0.33398620E+3,0.482E+3,0.213E+3,0.39098000E+1,0.19311000E+1 - ,0.32238950E+3,0.482E+3,0.214E+3,0.39098000E+1,0.19435000E+1 - ,0.28199150E+3,0.482E+3,0.215E+3,0.39098000E+1,0.20102000E+1 - ,0.23862230E+3,0.482E+3,0.216E+3,0.39098000E+1,0.19903000E+1 - ,0.38820850E+3,0.482E+3,0.220E+3,0.39098000E+1,0.19349000E+1 - ,0.37487440E+3,0.482E+3,0.221E+3,0.39098000E+1,0.28999000E+1 - ,0.37965070E+3,0.482E+3,0.222E+3,0.39098000E+1,0.38675000E+1 - ,0.34749740E+3,0.482E+3,0.223E+3,0.39098000E+1,0.29110000E+1 - ,0.26405320E+3,0.482E+3,0.224E+3,0.39098000E+1,0.10619100E+2 - ,0.22711690E+3,0.482E+3,0.225E+3,0.39098000E+1,0.98849000E+1 - ,0.22282550E+3,0.482E+3,0.226E+3,0.39098000E+1,0.91376000E+1 - ,0.25908200E+3,0.482E+3,0.227E+3,0.39098000E+1,0.29263000E+1 - ,0.24194730E+3,0.482E+3,0.228E+3,0.39098000E+1,0.65458000E+1 - ,0.33891650E+3,0.482E+3,0.231E+3,0.39098000E+1,0.19315000E+1 - ,0.35857470E+3,0.482E+3,0.232E+3,0.39098000E+1,0.19447000E+1 - ,0.33082030E+3,0.482E+3,0.233E+3,0.39098000E+1,0.19793000E+1 - ,0.30911340E+3,0.482E+3,0.234E+3,0.39098000E+1,0.19812000E+1 - ,0.46550130E+3,0.482E+3,0.238E+3,0.39098000E+1,0.19143000E+1 - ,0.45081160E+3,0.482E+3,0.239E+3,0.39098000E+1,0.28903000E+1 - ,0.45551320E+3,0.482E+3,0.240E+3,0.39098000E+1,0.39106000E+1 - ,0.44042440E+3,0.482E+3,0.241E+3,0.39098000E+1,0.29225000E+1 - ,0.39158340E+3,0.482E+3,0.242E+3,0.39098000E+1,0.11055600E+2 - ,0.34719340E+3,0.482E+3,0.243E+3,0.39098000E+1,0.95402000E+1 - ,0.32867310E+3,0.482E+3,0.244E+3,0.39098000E+1,0.88895000E+1 - ,0.33331550E+3,0.482E+3,0.245E+3,0.39098000E+1,0.29696000E+1 - ,0.34765890E+3,0.482E+3,0.246E+3,0.39098000E+1,0.57095000E+1 - ,0.43817200E+3,0.482E+3,0.249E+3,0.39098000E+1,0.19378000E+1 - ,0.47608450E+3,0.482E+3,0.250E+3,0.39098000E+1,0.19505000E+1 - ,0.45091710E+3,0.482E+3,0.251E+3,0.39098000E+1,0.19523000E+1 - ,0.43638380E+3,0.482E+3,0.252E+3,0.39098000E+1,0.19639000E+1 - ,0.56401480E+3,0.482E+3,0.256E+3,0.39098000E+1,0.18467000E+1 - ,0.58633110E+3,0.482E+3,0.257E+3,0.39098000E+1,0.29175000E+1 - ,0.43725330E+3,0.482E+3,0.272E+3,0.39098000E+1,0.38840000E+1 - ,0.45578380E+3,0.482E+3,0.273E+3,0.39098000E+1,0.28988000E+1 - ,0.42555250E+3,0.482E+3,0.274E+3,0.39098000E+1,0.10915300E+2 - ,0.38809680E+3,0.482E+3,0.275E+3,0.39098000E+1,0.98054000E+1 - ,0.36629140E+3,0.482E+3,0.276E+3,0.39098000E+1,0.91527000E+1 - ,0.37206660E+3,0.482E+3,0.277E+3,0.39098000E+1,0.29424000E+1 - ,0.39108870E+3,0.482E+3,0.278E+3,0.39098000E+1,0.66669000E+1 - ,0.46992250E+3,0.482E+3,0.281E+3,0.39098000E+1,0.19302000E+1 - ,0.49666200E+3,0.482E+3,0.282E+3,0.39098000E+1,0.19356000E+1 - ,0.50715130E+3,0.482E+3,0.283E+3,0.39098000E+1,0.19655000E+1 - ,0.50436840E+3,0.482E+3,0.284E+3,0.39098000E+1,0.19639000E+1 - ,0.62120410E+3,0.482E+3,0.288E+3,0.39098000E+1,0.18075000E+1 - ,0.11907380E+3,0.482E+3,0.305E+3,0.39098000E+1,0.29128000E+1 - ,0.10755120E+3,0.482E+3,0.306E+3,0.39098000E+1,0.29987000E+1 - ,0.81781000E+2,0.482E+3,0.307E+3,0.39098000E+1,0.29903000E+1 - ,0.26273830E+3,0.482E+3,0.313E+3,0.39098000E+1,0.29146000E+1 - ,0.31386840E+3,0.482E+3,0.314E+3,0.39098000E+1,0.29407000E+1 - ,0.26230480E+3,0.482E+3,0.315E+3,0.39098000E+1,0.29859000E+1 - ,0.23191300E+3,0.482E+3,0.327E+3,0.39098000E+1,0.77785000E+1 - ,0.25285690E+3,0.482E+3,0.328E+3,0.39098000E+1,0.62918000E+1 - ,0.27961360E+3,0.482E+3,0.331E+3,0.39098000E+1,0.29233000E+1 - ,0.32256300E+3,0.482E+3,0.332E+3,0.39098000E+1,0.29186000E+1 - ,0.31909300E+3,0.482E+3,0.333E+3,0.39098000E+1,0.29709000E+1 - ,0.37612340E+3,0.482E+3,0.349E+3,0.39098000E+1,0.29353000E+1 - ,0.43071080E+3,0.482E+3,0.350E+3,0.39098000E+1,0.29259000E+1 - ,0.43559950E+3,0.482E+3,0.351E+3,0.39098000E+1,0.29315000E+1 - ,0.42108940E+3,0.482E+3,0.381E+3,0.39098000E+1,0.29420000E+1 - ,0.48797400E+3,0.482E+3,0.382E+3,0.39098000E+1,0.29081000E+1 - ,0.49291380E+3,0.482E+3,0.383E+3,0.39098000E+1,0.29500000E+1 - ,0.11222540E+3,0.482E+3,0.405E+3,0.39098000E+1,0.45856000E+1 - ,0.88703000E+2,0.482E+3,0.406E+3,0.39098000E+1,0.39844000E+1 - ,0.26034680E+3,0.482E+3,0.414E+3,0.39098000E+1,0.38677000E+1 - ,0.28611790E+3,0.482E+3,0.432E+3,0.39098000E+1,0.38972000E+1 - ,0.39112500E+3,0.482E+3,0.450E+3,0.39098000E+1,0.39123000E+1 - ,0.45528540E+3,0.482E+3,0.482E+3,0.39098000E+1,0.39098000E+1 - }; - - int k = 0, nline = 32385; - int iat, jat, iatcn, jatcn; - for(size_t n=0; n!=nline; n++) - { - k = n*5; - - iat = static_cast(C6_tmp[k+1])-1; - jat = static_cast(C6_tmp[k+2])-1; - iatcn = limit(iat); - jatcn = limit(jat); - - mxc[iat] = max(mxc[iat], iatcn); - mxc[jat] = max(mxc[jat], jatcn); - - c6ab[0][jatcn-1][iatcn-1][jat][iat] = C6_tmp[k]; - c6ab[1][jatcn-1][iatcn-1][jat][iat] = C6_tmp[k+3]; - c6ab[2][jatcn-1][iatcn-1][jat][iat] = C6_tmp[k+4]; - - c6ab[0][iatcn-1][jatcn-1][iat][jat] = C6_tmp[k]; - c6ab[1][iatcn-1][jatcn-1][iat][jat] = C6_tmp[k+4]; - c6ab[2][iatcn-1][jatcn-1][iat][jat] = C6_tmp[k+3]; - - } - - return ; -} - -int Vdwd3_Parameters::limit(int &i) -{ - int icn = 1; - while(i>=100) - { - i-=100; - icn+=1; - } - return icn; -} - -void Vdwd3_Parameters::init_r2r4() -{ - r2r4={ - 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594, - 3.10492822, 2.71175247, 2.59361680, 2.38825250, 2.21522516, - 6.58585536, 5.46295967, 5.65216669, 4.88284902, 4.29727576, - 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947, - 6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167, - 5.58415602, 5.41374528, 5.28497229, 5.22592821, 5.09817141, - 6.12149689, 5.54083734, 5.06696878, 4.87005108, 4.59089647, - 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917, - 6.58711862, 6.19536215, 6.01517290, 5.81623410, 5.65710424, - 5.52640661, 5.44263305, 5.58285373, 7.02081898, 6.46815523, - 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549, - 10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807, - 8.85984840, 8.81736827, 8.79317710, 7.89969626, 8.80588454, - 8.42439218, 8.54289262, 8.47583370, 8.45090888, 8.47339339, - 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381, - 6.68978720, 6.05450052, 5.88752022, 5.70661499, 5.78450695, - 7.79780729, 7.26443867, 6.78151984, 6.67883169, 6.39024318, - 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068, - 8.77140725, 8.65402716, 8.53923501, 8.85024712 - }; -} - -void Vdwd3_Parameters::init_rcov() -{ - rcov={ - 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865, - 1.88972601, 1.78894056, 1.58736983, 1.61256616, 1.68815527, - 3.52748848, 3.14954334, 2.84718717, 2.62041997, 2.77159820, - 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730, - 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923, - 2.62041997, 2.51963467, 2.49443835, 2.54483100, 2.74640188, - 2.82199085, 2.74640188, 2.89757982, 2.77159820, 2.87238349, - 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216, - 3.32591790, 3.12434702, 2.89757982, 2.84718717, 2.84718717, - 2.72120556, 2.89757982, 3.09915070, 3.22513231, 3.17473967, - 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625, - 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657, - 3.93062995, 3.90543362, 3.80464833, 3.82984466, 3.80464833, - 3.77945201, 3.75425569, 3.75425569, 3.72905937, 3.85504098, - 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878, - 2.92277614, 2.79679452, 2.82199085, 2.84718717, 3.32591790, - 3.27552496, 3.27552496, 3.42670319, 3.30072128, 3.47709584, - 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289, - 3.82984466, 3.85504098, 3.88023730, 3.90543362 - }; -} - -void Vdwd3_Parameters::init_r0ab() -{ - vector r={ - 2.1823, 1.8547, 1.7347, 2.9086, 2.5732, 3.4956, 2.3550, - 2.5095, 2.9802, 3.0982, 2.5141, 2.3917, 2.9977, 2.9484, - 3.2160, 2.4492, 2.2527, 3.1933, 3.0214, 2.9531, 2.9103, - 2.3667, 2.1328, 2.8784, 2.7660, 2.7776, 2.7063, 2.6225, - 2.1768, 2.0625, 2.6395, 2.6648, 2.6482, 2.5697, 2.4846, - 2.4817, 2.0646, 1.9891, 2.5086, 2.6908, 2.6233, 2.4770, - 2.3885, 2.3511, 2.2996, 1.9892, 1.9251, 2.4190, 2.5473, - 2.4994, 2.4091, 2.3176, 2.2571, 2.1946, 2.1374, 2.9898, - 2.6397, 3.6031, 3.1219, 3.7620, 3.2485, 2.9357, 2.7093, - 2.5781, 2.4839, 3.7082, 2.5129, 2.7321, 3.1052, 3.2962, - 3.1331, 3.2000, 2.9586, 3.0822, 2.8582, 2.7120, 3.2570, - 3.4839, 2.8766, 2.7427, 3.2776, 3.2363, 3.5929, 3.2826, - 3.0911, 2.9369, 2.9030, 2.7789, 3.3921, 3.3970, 4.0106, - 2.8884, 2.6605, 3.7513, 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3.7085, 3.5598, 4.0080, 4.1641, - 4.1057, 4.0158, 3.9726, 3.4667, 3.8802, 3.8188, 3.7989, - 3.7644, 3.7474, 3.7173, 3.9049, 3.8424, 3.8095, 4.0412, - 3.8436, 3.7077, 4.1837, 4.3366, 4.2816, 4.1686, 3.7293, - 3.6709, 3.5700, 3.5153, 3.5039, 3.4684, 3.4437, 3.8663, - 4.0575, 4.0020, 3.9842, 4.2612, 4.0643, 3.9285, 4.3928, - 4.6308, 4.4799, 4.4244, 4.3996, 4.3737, 4.3547, 4.3358, - 4.3212, 4.2275, 4.2216, 4.1676, 4.2465, 4.2283, 4.2161, - 4.2045, 4.1841, 4.3135, 4.2562, 4.2226, 4.1667, 4.0932, - 3.7134, 3.6109, 3.4962, 3.8352, 4.0688, 4.0281, 4.0099, - 4.3199, 4.1188, 3.9768, 4.4192, 4.5577, 4.4516, 4.3365, - 4.4058, 4.3745, 4.3539, 2.8763, 3.1294, 3.5598, 3.7465, - 3.5659, 3.5816, 3.3599, 3.4024, 3.1877, 3.0484, 3.7009, - 3.9451, 3.8465, 3.9873, 3.7079, 3.9083, 3.6756, 3.5150, - 4.0829, 4.2780, 4.1511, 4.1260, 4.0571, 3.4865, 3.9744, - 3.9150, 3.8930, 3.8578, 3.8402, 3.8073, 3.7977, 4.0036, - 3.7604, 4.0288, 3.8210, 3.6757, 4.2646, 4.4558, 4.2862, - 4.2122, 3.7088, 3.6729, 3.5800, 3.5276, 3.5165, 3.4783, - 3.4539, 3.9553, 3.9818, 4.2040, 3.9604, 4.2718, 4.0689, - 3.9253, 4.4869, 4.7792, 4.4918, 4.5342, 4.5090, 4.4868, - 4.4680, 4.4486, 4.4341, 4.2023, 4.3122, 4.2710, 4.3587, - 4.3407, 4.3281, 4.3174, 4.1499, 4.3940, 4.3895, 4.3260, - 4.2725, 4.1961, 3.7361, 3.6193, 3.4916, 3.9115, 3.9914, - 3.9809, 3.9866, 4.3329, 4.1276, 3.9782, 4.5097, 4.6769, - 4.5158, 4.3291, 4.3609, 4.3462, 4.3265, 4.4341 - }; - - int k = 0; - for (size_t i=0; i!=max_elem; i++) - for (size_t j=0; j<=i; j++) - { - r0ab[j][i] = r[k]/BOHR_TO_A; - r0ab[i][j] = r[k]/BOHR_TO_A; - k += 1; - } -} \ No newline at end of file +#include "../src_pw/vdwd3.h" + +void Vdwd3::init_C6_tmp() +{ + C6_tmp={ + 0.30267000E+1,0.100E+1,0.100E+1,0.91180000E+0,0.91180000E+0 + ,0.20835000E+1,0.200E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.15583000E+1,0.200E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.38944800E+2,0.300E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.22150800E+2,0.300E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.11634454E+4,0.300E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.24441500E+2,0.400E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.14824600E+2,0.400E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.49461900E+3,0.400E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.25748630E+3,0.400E+1,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.17314300E+2,0.500E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.11097500E+2,0.500E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.28373080E+3,0.500E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.16159710E+3,0.500E+1,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.10717770E+3,0.500E+1,0.500E+1,0.00000000E+0,0.00000000E+0 + ,0.12140200E+2,0.600E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.81841000E+1,0.600E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.16990300E+3,0.600E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.10295600E+3,0.600E+1,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.71279400E+2,0.600E+1,0.500E+1,0.00000000E+0,0.00000000E+0 + ,0.49113000E+2,0.600E+1,0.600E+1,0.00000000E+0,0.00000000E+0 + ,0.87171000E+1,0.700E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.61380000E+1,0.700E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.10848540E+3,0.700E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.68645800E+2,0.700E+1,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.49113200E+2,0.700E+1,0.500E+1,0.00000000E+0,0.00000000E+0 + ,0.34814600E+2,0.700E+1,0.600E+1,0.00000000E+0,0.00000000E+0 + ,0.25268500E+2,0.700E+1,0.700E+1,0.00000000E+0,0.00000000E+0 + ,0.67180000E+1,0.800E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.48949000E+1,0.800E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.76961300E+2,0.800E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.50125200E+2,0.800E+1,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.36724700E+2,0.800E+1,0.500E+1,0.00000000E+0,0.00000000E+0 + ,0.26592900E+2,0.800E+1,0.600E+1,0.00000000E+0,0.00000000E+0 + ,0.19654600E+2,0.800E+1,0.700E+1,0.00000000E+0,0.00000000E+0 + ,0.15505900E+2,0.800E+1,0.800E+1,0.00000000E+0,0.00000000E+0 + ,0.51616000E+1,0.900E+1,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.38825000E+1,0.900E+1,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.55093300E+2,0.900E+1,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.36745300E+2,0.900E+1,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.27482100E+2,0.900E+1,0.500E+1,0.00000000E+0,0.00000000E+0 + ,0.20282700E+2,0.900E+1,0.600E+1,0.00000000E+0,0.00000000E+0 + ,0.15241800E+2,0.900E+1,0.700E+1,0.00000000E+0,0.00000000E+0 + ,0.12183400E+2,0.900E+1,0.800E+1,0.00000000E+0,0.00000000E+0 + ,0.96916000E+1,0.900E+1,0.900E+1,0.00000000E+0,0.00000000E+0 + ,0.40112000E+1,0.100E+2,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.31025000E+1,0.100E+2,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.40473100E+2,0.100E+2,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.27486700E+2,0.100E+2,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.20902200E+2,0.100E+2,0.500E+1,0.00000000E+0,0.00000000E+0 + ,0.15674000E+2,0.100E+2,0.600E+1,0.00000000E+0,0.00000000E+0 + ,0.11947900E+2,0.100E+2,0.700E+1,0.00000000E+0,0.00000000E+0 + ,0.96606000E+1,0.100E+2,0.800E+1,0.00000000E+0,0.00000000E+0 + ,0.77691000E+1,0.100E+2,0.900E+1,0.00000000E+0,0.00000000E+0 + ,0.62896000E+1,0.100E+2,0.100E+2,0.00000000E+0,0.00000000E+0 + ,0.46823200E+2,0.110E+2,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.26862800E+2,0.110E+2,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.13673272E+4,0.110E+2,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.58745630E+3,0.110E+2,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.33872120E+3,0.110E+2,0.500E+1,0.00000000E+0,0.00000000E+0 + ,0.20376310E+3,0.110E+2,0.600E+1,0.00000000E+0,0.00000000E+0 + ,0.13065630E+3,0.110E+2,0.700E+1,0.00000000E+0,0.00000000E+0 + ,0.93026300E+2,0.110E+2,0.800E+1,0.00000000E+0,0.00000000E+0 + ,0.66842300E+2,0.110E+2,0.900E+1,0.00000000E+0,0.00000000E+0 + ,0.49279900E+2,0.110E+2,0.100E+2,0.00000000E+0,0.00000000E+0 + ,0.16080286E+4,0.110E+2,0.110E+2,0.00000000E+0,0.00000000E+0 + ,0.38353100E+2,0.120E+2,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.23032000E+2,0.120E+2,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.83081560E+3,0.120E+2,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.41821640E+3,0.120E+2,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.25813030E+3,0.120E+2,0.500E+1,0.00000000E+0,0.00000000E+0 + ,0.16260820E+3,0.120E+2,0.600E+1,0.00000000E+0,0.00000000E+0 + ,0.10761500E+3,0.120E+2,0.700E+1,0.00000000E+0,0.00000000E+0 + ,0.78225000E+2,0.120E+2,0.800E+1,0.00000000E+0,0.00000000E+0 + ,0.57160500E+2,0.120E+2,0.900E+1,0.00000000E+0,0.00000000E+0 + ,0.42677100E+2,0.120E+2,0.100E+2,0.00000000E+0,0.00000000E+0 + ,0.98516970E+3,0.120E+2,0.110E+2,0.00000000E+0,0.00000000E+0 + ,0.68337580E+3,0.120E+2,0.120E+2,0.00000000E+0,0.00000000E+0 + ,0.36290900E+2,0.130E+2,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.22322400E+2,0.130E+2,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.70582540E+3,0.130E+2,0.300E+1,0.00000000E+0,0.00000000E+0 + ,0.37263020E+3,0.130E+2,0.400E+1,0.00000000E+0,0.00000000E+0 + ,0.23647800E+3,0.130E+2,0.500E+1,0.00000000E+0,0.00000000E+0 + ,0.15209340E+3,0.130E+2,0.600E+1,0.00000000E+0,0.00000000E+0 + ,0.10220000E+3,0.130E+2,0.700E+1,0.00000000E+0,0.00000000E+0 + ,0.75075500E+2,0.130E+2,0.800E+1,0.00000000E+0,0.00000000E+0 + ,0.55341200E+2,0.130E+2,0.900E+1,0.00000000E+0,0.00000000E+0 + ,0.41596600E+2,0.130E+2,0.100E+2,0.00000000E+0,0.00000000E+0 + ,0.83896480E+3,0.130E+2,0.110E+2,0.00000000E+0,0.00000000E+0 + ,0.60346890E+3,0.130E+2,0.120E+2,0.00000000E+0,0.00000000E+0 + ,0.54054060E+3,0.130E+2,0.130E+2,0.00000000E+0,0.00000000E+0 + ,0.29594700E+2,0.140E+2,0.100E+1,0.00000000E+0,0.91180000E+0 + ,0.18850000E+2,0.140E+2,0.200E+1,0.00000000E+0,0.00000000E+0 + ,0.49534490E+3,0.140E+2,0.300E+1,0.00000000E+0,0.00000000E+0 + 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,0.25908200E+3,0.482E+3,0.227E+3,0.39098000E+1,0.29263000E+1 + ,0.24194730E+3,0.482E+3,0.228E+3,0.39098000E+1,0.65458000E+1 + ,0.33891650E+3,0.482E+3,0.231E+3,0.39098000E+1,0.19315000E+1 + ,0.35857470E+3,0.482E+3,0.232E+3,0.39098000E+1,0.19447000E+1 + ,0.33082030E+3,0.482E+3,0.233E+3,0.39098000E+1,0.19793000E+1 + ,0.30911340E+3,0.482E+3,0.234E+3,0.39098000E+1,0.19812000E+1 + ,0.46550130E+3,0.482E+3,0.238E+3,0.39098000E+1,0.19143000E+1 + ,0.45081160E+3,0.482E+3,0.239E+3,0.39098000E+1,0.28903000E+1 + ,0.45551320E+3,0.482E+3,0.240E+3,0.39098000E+1,0.39106000E+1 + ,0.44042440E+3,0.482E+3,0.241E+3,0.39098000E+1,0.29225000E+1 + ,0.39158340E+3,0.482E+3,0.242E+3,0.39098000E+1,0.11055600E+2 + ,0.34719340E+3,0.482E+3,0.243E+3,0.39098000E+1,0.95402000E+1 + ,0.32867310E+3,0.482E+3,0.244E+3,0.39098000E+1,0.88895000E+1 + ,0.33331550E+3,0.482E+3,0.245E+3,0.39098000E+1,0.29696000E+1 + ,0.34765890E+3,0.482E+3,0.246E+3,0.39098000E+1,0.57095000E+1 + ,0.43817200E+3,0.482E+3,0.249E+3,0.39098000E+1,0.19378000E+1 + ,0.47608450E+3,0.482E+3,0.250E+3,0.39098000E+1,0.19505000E+1 + ,0.45091710E+3,0.482E+3,0.251E+3,0.39098000E+1,0.19523000E+1 + ,0.43638380E+3,0.482E+3,0.252E+3,0.39098000E+1,0.19639000E+1 + ,0.56401480E+3,0.482E+3,0.256E+3,0.39098000E+1,0.18467000E+1 + ,0.58633110E+3,0.482E+3,0.257E+3,0.39098000E+1,0.29175000E+1 + ,0.43725330E+3,0.482E+3,0.272E+3,0.39098000E+1,0.38840000E+1 + ,0.45578380E+3,0.482E+3,0.273E+3,0.39098000E+1,0.28988000E+1 + ,0.42555250E+3,0.482E+3,0.274E+3,0.39098000E+1,0.10915300E+2 + ,0.38809680E+3,0.482E+3,0.275E+3,0.39098000E+1,0.98054000E+1 + ,0.36629140E+3,0.482E+3,0.276E+3,0.39098000E+1,0.91527000E+1 + ,0.37206660E+3,0.482E+3,0.277E+3,0.39098000E+1,0.29424000E+1 + ,0.39108870E+3,0.482E+3,0.278E+3,0.39098000E+1,0.66669000E+1 + ,0.46992250E+3,0.482E+3,0.281E+3,0.39098000E+1,0.19302000E+1 + ,0.49666200E+3,0.482E+3,0.282E+3,0.39098000E+1,0.19356000E+1 + ,0.50715130E+3,0.482E+3,0.283E+3,0.39098000E+1,0.19655000E+1 + ,0.50436840E+3,0.482E+3,0.284E+3,0.39098000E+1,0.19639000E+1 + ,0.62120410E+3,0.482E+3,0.288E+3,0.39098000E+1,0.18075000E+1 + ,0.11907380E+3,0.482E+3,0.305E+3,0.39098000E+1,0.29128000E+1 + ,0.10755120E+3,0.482E+3,0.306E+3,0.39098000E+1,0.29987000E+1 + ,0.81781000E+2,0.482E+3,0.307E+3,0.39098000E+1,0.29903000E+1 + ,0.26273830E+3,0.482E+3,0.313E+3,0.39098000E+1,0.29146000E+1 + ,0.31386840E+3,0.482E+3,0.314E+3,0.39098000E+1,0.29407000E+1 + ,0.26230480E+3,0.482E+3,0.315E+3,0.39098000E+1,0.29859000E+1 + ,0.23191300E+3,0.482E+3,0.327E+3,0.39098000E+1,0.77785000E+1 + ,0.25285690E+3,0.482E+3,0.328E+3,0.39098000E+1,0.62918000E+1 + ,0.27961360E+3,0.482E+3,0.331E+3,0.39098000E+1,0.29233000E+1 + ,0.32256300E+3,0.482E+3,0.332E+3,0.39098000E+1,0.29186000E+1 + ,0.31909300E+3,0.482E+3,0.333E+3,0.39098000E+1,0.29709000E+1 + ,0.37612340E+3,0.482E+3,0.349E+3,0.39098000E+1,0.29353000E+1 + ,0.43071080E+3,0.482E+3,0.350E+3,0.39098000E+1,0.29259000E+1 + ,0.43559950E+3,0.482E+3,0.351E+3,0.39098000E+1,0.29315000E+1 + ,0.42108940E+3,0.482E+3,0.381E+3,0.39098000E+1,0.29420000E+1 + ,0.48797400E+3,0.482E+3,0.382E+3,0.39098000E+1,0.29081000E+1 + ,0.49291380E+3,0.482E+3,0.383E+3,0.39098000E+1,0.29500000E+1 + ,0.11222540E+3,0.482E+3,0.405E+3,0.39098000E+1,0.45856000E+1 + ,0.88703000E+2,0.482E+3,0.406E+3,0.39098000E+1,0.39844000E+1 + ,0.26034680E+3,0.482E+3,0.414E+3,0.39098000E+1,0.38677000E+1 + ,0.28611790E+3,0.482E+3,0.432E+3,0.39098000E+1,0.38972000E+1 + ,0.39112500E+3,0.482E+3,0.450E+3,0.39098000E+1,0.39123000E+1 + ,0.45528540E+3,0.482E+3,0.482E+3,0.39098000E+1,0.39098000E+1 + }; + return ; +} + +void Vdwd3::init_r2r4() +{ + r2r4={ + 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594, + 3.10492822, 2.71175247, 2.59361680, 2.38825250, 2.21522516, + 6.58585536, 5.46295967, 5.65216669, 4.88284902, 4.29727576, + 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947, + 6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167, + 5.58415602, 5.41374528, 5.28497229, 5.22592821, 5.09817141, + 6.12149689, 5.54083734, 5.06696878, 4.87005108, 4.59089647, + 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917, + 6.58711862, 6.19536215, 6.01517290, 5.81623410, 5.65710424, + 5.52640661, 5.44263305, 5.58285373, 7.02081898, 6.46815523, + 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549, + 10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807, + 8.85984840, 8.81736827, 8.79317710, 7.89969626, 8.80588454, + 8.42439218, 8.54289262, 8.47583370, 8.45090888, 8.47339339, + 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381, + 6.68978720, 6.05450052, 5.88752022, 5.70661499, 5.78450695, + 7.79780729, 7.26443867, 6.78151984, 6.67883169, 6.39024318, + 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068, + 8.77140725, 8.65402716, 8.53923501, 8.85024712 + }; + return ; +} + +void Vdwd3::init_rcov() +{ + rcov={ + 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865, + 1.88972601, 1.78894056, 1.58736983, 1.61256616, 1.68815527, + 3.52748848, 3.14954334, 2.84718717, 2.62041997, 2.77159820, + 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730, + 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923, + 2.62041997, 2.51963467, 2.49443835, 2.54483100, 2.74640188, + 2.82199085, 2.74640188, 2.89757982, 2.77159820, 2.87238349, + 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216, + 3.32591790, 3.12434702, 2.89757982, 2.84718717, 2.84718717, + 2.72120556, 2.89757982, 3.09915070, 3.22513231, 3.17473967, + 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625, + 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657, + 3.93062995, 3.90543362, 3.80464833, 3.82984466, 3.80464833, + 3.77945201, 3.75425569, 3.75425569, 3.72905937, 3.85504098, + 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878, + 2.92277614, 2.79679452, 2.82199085, 2.84718717, 3.32591790, + 3.27552496, 3.27552496, 3.42670319, 3.30072128, 3.47709584, + 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289, + 3.82984466, 3.85504098, 3.88023730, 3.90543362 + }; + return ; +} \ No newline at end of file diff --git a/ABACUS.develop/source/src_pw/vdwd3_parameters.h b/ABACUS.develop/source/src_pw/vdwd3_parameters.h deleted file mode 100644 index 32ce01b630..0000000000 --- a/ABACUS.develop/source/src_pw/vdwd3_parameters.h +++ /dev/null @@ -1,51 +0,0 @@ -//========================================================== -// AUTHOR: Yuyang Ji -// DATE: 2021-04-19 -//========================================================== - -#ifndef VDWD3_PARAMETERS_H -#define VDWD3_PARAMETERS_H - -#include -#include -#include "src_global/vector3.h" -#include "src_global/matrix3.h" -#include "src_pw/unitcell_pseudo.h" - -class Vdwd3_Parameters -{ -public: - Vdwd3_Parameters(); - - void init_C6(); - void init_r2r4(); - void init_rcov(); - void init_r0ab(); - - bool flag_vdwd3; - bool abc; //third-order term? - double rthr2; //R^2 distance neglect threshold (important for speed in case of large systems) (a.u.) - double cn_thr2; //R^2 distance to cutoff for CN_calculation (a.u.) - double s6; - double rs6; - double s18; - double rs18; - string version; - string model; - Vector3 period; - - // internal used - int max_elem = 94; - vector mxc; - vector>>>> c6ab; - vector r2r4; - vector rcov; - vector> r0ab; - double k1 = 16.0, k2 = 4.0/3.0, k3 = -4.0; - double alp6 = 14.0, alp8 = alp6+2, alp10 = alp8+2; - -private: - int limit(int &i); -}; - -#endif // define VDWD3_PARAMETERS_H \ No newline at end of file diff --git a/ABACUS.develop/source/src_pw/wavefunc_in_pw.cpp b/ABACUS.develop/source/src_pw/wavefunc_in_pw.cpp index 5d9c872561..eda6a710f7 100644 --- a/ABACUS.develop/source/src_pw/wavefunc_in_pw.cpp +++ b/ABACUS.develop/source/src_pw/wavefunc_in_pw.cpp @@ -1,6 +1,5 @@ #include "wavefunc_in_pw.h" #include // Peize Lin fix bug about strcmp 2016-08-02 -#include "../src_global/math_integral.h" void Wavefunc_in_pw::make_table_q(std::vector &fn, realArray &table_local) { @@ -213,7 +212,7 @@ const double *rab, const int &l, double* table) } double unit = 0.0; - Integral::Simpson_Integral(meshr, inner_part, rab, unit); + Mathzone::Simpson_Integral(meshr, inner_part, rab, unit); delete[] inner_part; OUT(ofs_running,"normalize unit",unit); @@ -229,7 +228,7 @@ const double *rab, const int &l, double* table) } double vqint = 0.0; - Integral::Simpson_Integral(meshr, vchi, rab, vqint); + Mathzone::Simpson_Integral(meshr, vchi, rab, vqint); table[iq] = vqint * pref; } diff --git a/ABACUS.develop/source/src_pw/wf_atomic.cpp b/ABACUS.develop/source/src_pw/wf_atomic.cpp index c7320262d5..d2a64b57bd 100644 --- a/ABACUS.develop/source/src_pw/wf_atomic.cpp +++ b/ABACUS.develop/source/src_pw/wf_atomic.cpp @@ -1,6 +1,5 @@ #include "wf_atomic.h" #include "global.h" -#include "../src_global/math_integral.h" WF_atomic::WF_atomic() { @@ -80,7 +79,7 @@ void WF_atomic::init_at_1(void) inner_part[ir] = atom->chi(ic,ir) * atom->chi(ic,ir); } double unit = 0.0; - Integral::Simpson_Integral(atom->msh, inner_part, atom->rab, unit); + Mathzone::Simpson_Integral(atom->msh, inner_part, atom->rab, unit); delete[] inner_part; ofs_running << " the unit of pseudo atomic orbital is " << unit; @@ -102,7 +101,7 @@ void WF_atomic::init_at_1(void) inner_part[ir] = atom->chi(ic,ir) * atom->chi(ic,ir); } unit = 0.0; - Integral::Simpson_Integral(atom->msh, inner_part, atom->rab, unit); + Mathzone::Simpson_Integral(atom->msh, inner_part, atom->rab, unit); delete[] inner_part; ofs_running << ", renormalize to " << unit << endl; @@ -120,7 +119,7 @@ void WF_atomic::init_at_1(void) } double vqint = 0.0; - Integral::Simpson_Integral(atom->msh, vchi, atom->rab, vqint); + Mathzone::Simpson_Integral(atom->msh, vchi, atom->rab, vqint); ppcell.tab_at(it, ic, iq) = vqint * pref; // if( it == 0 && ic == 0 ) diff --git a/ABACUS.develop/source/src_pw/xc_gga_pw.h b/ABACUS.develop/source/src_pw/xc_gga_pw.h index 17803558d6..74044ed0d4 100644 --- a/ABACUS.develop/source/src_pw/xc_gga_pw.h +++ b/ABACUS.develop/source/src_pw/xc_gga_pw.h @@ -1,3 +1,8 @@ +//========================================================== +// AUTHOR : mohan, Lixin He +// DATE : 2009-12-16 +// UPDATE : Peize Lin change all double** to Vector3* 2017-12-20 +//========================================================== #ifndef GGA_PW_H #define GGA_PW_H @@ -7,7 +12,6 @@ //========================================================== // Calculate the charge gradient using plane wave basis. -// UPDATE : Peize Lin change all double** to Vector3* 2017-12-20 //========================================================== namespace GGA_PW diff --git a/ABACUS.develop/source/src_pw/xc_type.cpp b/ABACUS.develop/source/src_pw/xc_type.cpp index 46d2463162..0299cc1877 100644 --- a/ABACUS.develop/source/src_pw/xc_type.cpp +++ b/ABACUS.develop/source/src_pw/xc_type.cpp @@ -1,3 +1,7 @@ +//========================================================== +// AUTHOR : Lixin He ,mohan +// DATE : 2008-11-08 +//========================================================== #include "xc_type.h" #include "src_global/global_function.h" #include "src_pw/global.h" diff --git a/ABACUS.develop/source/src_pw/xc_type.h b/ABACUS.develop/source/src_pw/xc_type.h index 6dd55c5ea1..8299aa1dcc 100644 --- a/ABACUS.develop/source/src_pw/xc_type.h +++ b/ABACUS.develop/source/src_pw/xc_type.h @@ -1,3 +1,7 @@ +//========================================================== +// AUTHOR : Lixin He, mohan +// DATE : 2008-11-08 +//========================================================== #ifndef FUNCTIONAL_H #define FUNCTIONAL_H @@ -7,6 +11,8 @@ class xcfunc public: + //module funct + // char dft[20]; // dft is the exchange-correlation functional, described by // any nonconflicting combination of the following keywords // (case-insensitive): diff --git a/ABACUS.develop/source/src_ri/conv_coulomb_pot.cpp b/ABACUS.develop/source/src_ri/conv_coulomb_pot.cpp index 54bc284341..ef87663767 100644 --- a/ABACUS.develop/source/src_ri/conv_coulomb_pot.cpp +++ b/ABACUS.develop/source/src_ri/conv_coulomb_pot.cpp @@ -5,7 +5,6 @@ #include "src_global/global_function.h" #include "src_external/src_test/test_function.h" -#include "src_global/math_integral.h" // mohan add 2021-04-03 Conv_Coulomb_Pot::Conv_Coulomb_Pot(const Numerical_Orbital_Lm &orb_in) :orb(orb_in) @@ -38,7 +37,7 @@ void Conv_Coulomb_Pot::cal_conv_coulomb_pot() { tmp_func[ir] = orb.getPsi(ir) * pow( orb.getRadial(ir), orb.getL()+2 ); } - Integral::Simpson_Integral_0toall( orb.getNr(), VECTOR_TO_PTR(tmp_func), orb.getRab(), VECTOR_TO_PTR(tmp_integral) ); + Mathzone::Simpson_Integral_0toall( orb.getNr(), VECTOR_TO_PTR(tmp_func), orb.getRab(), VECTOR_TO_PTR(tmp_integral) ); conv_coulomb_pot[0]=0; for( size_t ir=1; ir!=orb.getNr(); ++ir ) { @@ -54,7 +53,7 @@ void Conv_Coulomb_Pot::cal_conv_coulomb_pot() { tmp_func[ir] = orb.getPsi(ir) / pow( orb.getRadial(ir), orb.getL()-1 ); } - Integral::Simpson_Integral_alltoinf( orb.getNr(), VECTOR_TO_PTR(tmp_func), orb.getRab(), VECTOR_TO_PTR(tmp_integral) ); + Mathzone::Simpson_Integral_alltoinf( orb.getNr(), VECTOR_TO_PTR(tmp_func), orb.getRab(), VECTOR_TO_PTR(tmp_integral) ); for( size_t ir=0; ir!=orb.getNr(); ++ir ) { conv_coulomb_pot[ir] += tmp_integral[ir] * pow( orb.getRadial(ir), orb.getL() ); diff --git a/ABACUS.develop/source/src_ri/exx_abfs-io.cpp b/ABACUS.develop/source/src_ri/exx_abfs-io.cpp index 5c2f5b1803..d390bcb293 100644 --- a/ABACUS.develop/source/src_ri/exx_abfs-io.cpp +++ b/ABACUS.develop/source/src_ri/exx_abfs-io.cpp @@ -7,7 +7,6 @@ #include "src_pw/global.h" #include "src_lcao/ORB_read.h" #include "src_global/global_function.h" -#include "src_global/math_integral.h" // mohan add 2021-04-03 vector>> Exx_Abfs::IO::construct_abfs( @@ -213,7 +212,7 @@ vector> Exx_Abfs::IO::construct_abfs_T( inner[ir] = psir[ir] * psir[ir]; } double unit = 0.0; - Integral::Simpson_Integral(meshr, VECTOR_TO_PTR(inner), VECTOR_TO_PTR(rab), unit); + Mathzone::Simpson_Integral(meshr, VECTOR_TO_PTR(inner), VECTOR_TO_PTR(rab), unit); for( int ir=0; ir!=meshr; ++ir ) { psis[L][N][ir] /= sqrt(unit); @@ -511,4 +510,4 @@ void Exx_Abfs::IO::print_matrix( } } } -} +} \ No newline at end of file diff --git a/ABACUS.develop/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp b/ABACUS.develop/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp index 7f1626c038..763692cab3 100644 --- a/ABACUS.develop/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp +++ b/ABACUS.develop/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp @@ -21,7 +21,7 @@ void Exx_Abfs::Matrix_Lcaoslcaos_Lcaoslcaos::init( // ORB.get_dk() / kmesh_times); // delta k, for integration in k space ORB.get_dk()); // Peize Lin change 2017-04-16 int Lmax_used, Lmax; - MOT.init_Table_Spherical_Bessel (4,mode, Lmax_used, Lmax, Exx_Abfs::Lmax); + MOT.init_Table_Spherical_Bessel (4,mode, Lmax_used, Lmax); // MOT.init_OV_Tpair(); // for MOT.OV_L2plus1 // MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? diff --git a/ABACUS.develop/source/src_ri/exx_abfs-matrix_orbs11.cpp b/ABACUS.develop/source/src_ri/exx_abfs-matrix_orbs11.cpp index dbb966a44d..b4b11c5e0c 100644 --- a/ABACUS.develop/source/src_ri/exx_abfs-matrix_orbs11.cpp +++ b/ABACUS.develop/source/src_ri/exx_abfs-matrix_orbs11.cpp @@ -36,7 +36,7 @@ void Exx_Abfs::Matrix_Orbs11::init( //ofs<<"TIME@Exx_Abfs::Matrix_Orbs11::init::MOT.allocate\t"< Date: Wed, 5 May 2021 21:01:43 +0800 Subject: [PATCH 3/3] fixed bug in stress-ewald --- ABACUS.develop/source/src_pw/stress.cpp | 1860 ----------------- ABACUS.develop/source/src_pw/stress.h | 137 -- .../source/src_pw/stress_func_ewa.cpp | 5 +- 3 files changed, 3 insertions(+), 1999 deletions(-) delete mode 100644 ABACUS.develop/source/src_pw/stress.cpp delete mode 100644 ABACUS.develop/source/src_pw/stress.h diff --git a/ABACUS.develop/source/src_pw/stress.cpp b/ABACUS.develop/source/src_pw/stress.cpp deleted file mode 100644 index 080066d194..0000000000 --- a/ABACUS.develop/source/src_pw/stress.cpp +++ /dev/null @@ -1,1860 +0,0 @@ -#include "stress.h" -#include "global.h" -#include "potential.h" -#include "xc_functional.h" -#include "xc_gga_pw.h" -#include "efield.h" -#include "myfunc.h" -#include "symmetry.h" -// new -#include "H_Ewald_pw.h" -#include "H_Hartree_pw.h" -#include "H_XC_pw.h" - -void Stress::cal_stress(void) -{ - TITLE("Stress","cal_stress"); - timer::tick("Stress","cal_stress",'E'); - - for(int i=0;i<3;i++) - { - for(int j=0;j<3;j++) - { - sigmatot[i][j] = 0.0; - sigmaxc[i][j] = 0.0; - sigmahar[i][j] = 0.0; - sigmakin[i][j] = 0.0; - sigmaloc[i][j] = 0.0; - sigmanlc[i][j] = 0.0; - sigmaewa[i][j] = 0.0; - sigmaxcc[i][j] = 0.0; - } - } - - //kinetic contribution - stres_knl(); - - if(Symmetry::symm_flag) - { - symm.stress_symmetry(sigmakin); - }//end symmetry - - //hartree contribution - stres_har(); - - //ewald contribution - stres_ewa(); - - //xc contribution: add gradient corrections(non diagonal) - for(int i=0;i<3;i++) - { - sigmaxc[i][i] = - (H_XC_pw::etxc - H_XC_pw::vtxc) / ucell.omega; - } - stres_gradcorr(); - - //local contribution - stres_loc(); - - //nlcc - stres_cc(); - - //nonlocal - stres_nl(); - - if(Symmetry::symm_flag) - { - symm.stress_symmetry(sigmanlc); - }//end symmetry - - for(int ipol=0;ipol<3;ipol++) - { - for(int jpol=0;jpol<3;jpol++) - { - sigmatot[ipol][jpol] = sigmakin[ipol][jpol] + sigmahar[ipol][jpol] + sigmanlc[ipol][jpol] - + sigmaxc[ipol][jpol] + sigmaxcc[ipol][jpol] + sigmaewa[ipol][jpol] - + sigmaloc[ipol][jpol]; - } - } - - if(Symmetry::symm_flag) - { - symm.stress_symmetry(sigmatot); - } - -/* cout<<"total stress:"<printstress_total(ry); - - if(TEST_STRESS) - { - ofs_running << "\n PARTS OF STRESS: " << endl; - ofs_running << setiosflags(ios::showpos); - ofs_running << setiosflags(ios::fixed) << setprecision(10) << endl; - this->print_stress("KINETIC STRESS",sigmakin,TEST_STRESS,ry); - this->print_stress("LOCAL STRESS",sigmaloc,TEST_STRESS,ry); - this->print_stress("HARTREE STRESS",sigmahar,TEST_STRESS,ry); - this->print_stress("NON-LOCAL STRESS",sigmanlc,TEST_STRESS,ry); - this->print_stress("XC STRESS",sigmaxc,TEST_STRESS,ry); - this->print_stress("EWALD STRESS",sigmaewa,TEST_STRESS,ry); - this->print_stress("NLCC STRESS",sigmaxcc,TEST_STRESS,ry); - this->print_stress("TOTAL STRESS",sigmatot,TEST_STRESS,ry); - } - return; - -} - - -void Stress::print_stress(const string &name, double f[][3], const bool screen, bool ry)const -{ - ofs_running << " --------------------------- " << name << " ----------------------------" << endl; - - - double fac = 1.0; - - if(!ry) - { - // fac = Ry_to_eV / 0.529177; - } - - cout << setprecision(8); - cout << setiosflags(ios::showpos); - - if(screen) - { - cout << " ------------------- " << name << " --------------------" << endl; - - } - - const double output_acc = 1.0e-8; - for (int i=0;i<3;i++) - { - ofs_running << setw(15)<< " "; - if( abs(f[i][0]) >output_acc) ofs_running << setw(15) << f[i][0]*fac; - else ofs_running << setw(15) << "0"; - if( abs(f[i][1]) >output_acc) ofs_running << setw(15) << f[i][1]*fac; - else ofs_running << setw(15) << "0"; - if( abs(f[i][2]) >output_acc) ofs_running << setw(15) << f[i][2]*fac; - else ofs_running << setw(15) << "0"; - ofs_running << endl; - - if(screen) - { - if( abs(f[i][0]) >output_acc) cout << setw(15) << f[i][0]*fac; - else cout << setw(15) << "0"; - if( abs(f[i][1]) >output_acc) cout << setw(15) << f[i][1]*fac; - else cout << setw(15) << "0"; - if( abs(f[i][2]) >output_acc) cout << setw(15) << f[i][2]*fac; - else cout << setw(15) << "0"; - cout << endl; - } - - - } - - cout << resetiosflags(ios::showpos); - - return; -} - -void Stress::printstress_total (bool ry) -{ -// zhengdy update 2016-10-08 - double unit_transform = 1; - - if(!ry) - { - unit_transform = RYDBERG_SI / pow(BOHR_RADIUS_SI,3) * 1.0e-8; - } - // cout.setf(ios::fixed); - - - //ofs_running << setiosflags(ios::right); - ofs_running << setprecision(8) << setiosflags(ios::showpos) << setiosflags(ios::fixed) << endl; - NEW_PART("TOTAL-STRESS (KBAR)");//Ryd/(a.u.)^3 - -// if(INPUT.stress_set == 1) - if(TEST_STRESS) - { - stringstream ss; - ss << global_out_dir << "STRESS.dat" ; - ofstream ofs( ss.str().c_str() ); - if(!ofs) - { - cout << "open STRESS.dat error !" <1){ -// iunigh.clear(); -// iunigh.seekg(0,ios::beg); -// }//go back to the beginning of file - - for(ik=0;ik1){ -// iunigk>>igk; -// get_buffer(evc,nwordwfc,iunwfc,ik); -// } - for(i=0;i0){ -// gk2=pow(gk[i].x,2)+pow(gk[i].y,2)+pow(gk[i].z,2); -// arg=pow((gk2-ecfixed)/q2sigma,2); -// kfac[i]=1+qcutz/q2sigma*tbsp*exp(-arg); -// } - } - - //kinetic contribution - - for(l=0;l<3;l++) - { - for(m=0;m *Porter = UFFT.porter; - - // Hartree potential VH(r) from n(r) - ZEROS( Porter, pw.nrxx ); - for(int is=0; is( CHR.rho[is][ir], 0.0 ); - } - } - //============================= - // bring rho (aux) to G space - //============================= - pw.FFT_chg.FFT3D(Porter, -1); - - complex *psic = new complex [pw.nrxx]; - double *psic0 = new double[pw.nrxx]; - ZEROS( psic0, pw.nrxx); - for(int is=0; is(psic0[ir], 0.0); - } - } - - pw.FFT_chg.FFT3D(psic, -1) ; - - - double charge; - if (pw.gstart == 1) - { - charge = ucell.omega * Porter[pw.ig2fftc[0]].real(); - } - - complex *vh_g = new complex[pw.ngmc]; - ZEROS(vh_g, pw.ngmc); - - double g[3]; - //test - // int i=pw.gstart; - // cout<< "gstart " <= 1.0e-12) //LiuXh 20180410 - { - const double fac = e2 * FOUR_PI / (ucell.tpiba2 * pw.gg [ig]); - - ehart += ( conj( Porter[j] ) * Porter[j] ).real() * fac; - // vh_g[ig] = fac * Porter[j]; - - shart= ( conj( Porter[j] ) * Porter[j] ).real()/(ucell.tpiba2 * pw.gg [ig]); - - g[0]=pw.gcar[ig].x; - g[1]=pw.gcar[ig].y; - g[2]=pw.gcar[ig].z; - //test - - //cout<<"g "< *Porter = UFFT.porter; - - ZEROS( Porter, pw.nrxx ); - for(int is=0; is(CHR.rho[is][ir], 0.0 ); - } - } - pw.FFT_chg.FFT3D(Porter, -1); - - if(INPUT.gamma_only==1) fact=2.0; - else fact=1.0; - - evloc=0.0; - double g[3]={0,0,0}; - - complex *vg = new complex[pw.ngmc]; - ZEROS( vg, pw.ngmc ); - for (int it=0; itzv, dvloc); - } - else{ - // normal case: dvloc contains dV_loc(G)/dG - dvloc_of_g ( atom->msh, atom->rab, atom->r, - atom->vloc_at, atom->zv, dvloc); - } - - for( ng = 0;ng< pw.ngmc;ng++) - { - const int j = pw.ig2fftc[ng]; - g[0]=pw.gcar[ng].x; - g[1]=pw.gcar[ng].y; - g[2]=pw.gcar[ng].z; - for (l = 0;l< 3;l++) - { - for (m = 0; m ) - ComplexMatrix dbecp( nkb, NBANDS); - ComplexMatrix becp( nkb, NBANDS); - - // vkb1: |Beta(nkb,npw)> - ComplexMatrix vkb1( nkb, wf.npwx ); - ComplexMatrix vkb0[3]; - for(int i=0;i<3;i++){ - vkb0[i].create(nkb, wf.npwx); - } - ComplexMatrix vkb2( nkb, wf.npwx ); - for (int ik = 0;ik < kv.nks;ik++) - { - for(int i=0;i<3;i++){ - vkb0[i].zero_out(); - } - vkb2.zero_out(); - - if (NSPIN==2) CURRENT_SPIN = kv.isk[ik]; - wf.npw = kv.ngk[ik]; - // generate vkb - if (ppcell.nkb > 0) - { - ppcell.getvnl(ik); - } - - // get becp according to wave functions and vkb - // important here ! becp must set zero!! - // vkb: Beta(nkb,npw) - // becp(nkb,nbnd): - becp.zero_out(); - for (int ib=0; ib qvec; - double qvec0[3]; - - for (int ipol = 0; ipol<3; ipol++) - { - for(int jpol = 0; jpol < ipol+1; jpol++) - { - dbecp.zero_out(); - vkb1.zero_out(); - for (int i = 0;i < nkb;i++) - { - - for (int ig=0; ig 1e-8) qm1 = 1.0 / qvec.norm(); - else qm1 = 0; - dbecp(i,ib) += -2.0 * wf.evc[ik](ib,ig) * conj(vkb2(i,ig)) * qvec0[ipol] * qvec0[jpol] * qm1 * ucell.tpiba; - }//end ig - }//end i - }//end ib - - - // don't need to reduce here, keep dbecp different in each processor, - // and at last sum up all the forces. - // Parallel_Reduce::reduce_complex_double_pool( dbecp.ptr, dbecp.ndata); - - // double *cf = new double[ucell.nat*3]; - // ZEROS(cf, ucell.nat); - for (int ib=0; ibprint(ofs_running, "nonlocal stress", stresnl); - timer::tick("Stress","stres_nl"); - return; -} - -void Stress::get_dvnl1( - ComplexMatrix &vkb, - const int ik, - const int ipol) -{ - if(test_pp) TITLE("Stress","get_dvnl1"); - // timer::tick("Stress","get_dvnl1"); - - const int lmaxkb = ppcell.lmaxkb; - if(lmaxkb < 0) - { - return; - } - - const int npw = kv.ngk[ik]; - const int nhm = ppcell.nhm; - int ig, ia, nb, ih; - matrix vkb1(nhm, npw); - vkb1.zero_out(); - double *vq = new double[npw]; - const int x1= (lmaxkb + 1)*(lmaxkb + 1); - - matrix dylm(x1, npw); - Vector3 *gk = new Vector3[npw]; - for (ig = 0;ig < npw;ig++) - { - gk[ig] = wf.get_1qvec_cartesian(ik, ig); - } - - dylmr2(x1, npw, gk, dylm, ipol); - - int jkb = 0; - for(int it = 0;it < ucell.ntype;it++) - { - if(test_pp>1) OUT("it",it); - // calculate beta in G-space using an interpolation table - const int nbeta = ucell.atoms[it].nbeta; - const int nh = ucell.atoms[it].nh; - - if(test_pp>1) OUT("nbeta",nbeta); - - for (nb = 0;nb < nbeta;nb++) - { - if(test_pp>1) OUT("ib",nb); - for (ig = 0;ig < npw;ig++) - { - const double gnorm = gk[ig].norm() * ucell.tpiba; - - // cout << "\n gk[ig] = " << gk[ig].x << " " << gk[ig].y << " " << gk[ig].z; - // cout << "\n gk.norm = " << gnorm; - - vq [ig] = Mathzone::Polynomial_Interpolation( - ppcell.tab, it, nb, NQX, DQ, gnorm ); - - } // enddo - - // add spherical harmonic part - for (ih = 0;ih < nh;ih++) - { - if (nb == ppcell.indv(it, ih)) - { - const int lm = static_cast( ppcell.nhtolm(it, ih) ); - for (ig = 0;ig < npw;ig++) - { - vkb1(ih, ig) = dylm(lm, ig) * vq [ig]; - } - - } - - } // end ih - - } // end nbeta - - // vkb1 contains all betas including angular part for type nt - // now add the structure factor and factor (-i)^l - for (ia=0; ia *sk = wf.get_sk(ik, it, ia); - for (ih = 0;ih < nh;ih++) - { - complex pref = pow( NEG_IMAG_UNIT, ppcell.nhtol(it, ih)); //? - for (ig = 0;ig < npw;ig++) - { - vkb(jkb, ig) = vkb1(ih, ig) * sk [ig] * pref; - } - ++jkb; - } // end ih - delete [] sk; - } // end ia - } // enddo - delete [] gk; - delete [] vq; - //timer::tick("Stress","get_dvnl1"); - return; -}//end get_dvnl1 - - -void Stress::get_dvnl2( - ComplexMatrix &vkb, - const int ik) -{ - if(test_pp) TITLE("Stress","get_dvnl2"); - timer::tick("Stress","get_dvnl2"); - - const int lmaxkb = ppcell.lmaxkb; - if(lmaxkb < 0) - { - return; - } - - const int npw = kv.ngk[ik]; - const int nhm = ppcell.nhm; - int ig, ia, nb, ih; - matrix vkb1(nhm, npw); - double *vq = new double[npw]; - const int x1= (lmaxkb + 1)*(lmaxkb + 1); - - matrix ylm(x1, npw); - Vector3 *gk = new Vector3[npw]; - for (ig = 0;ig < npw;ig++) - { - gk[ig] = wf.get_1qvec_cartesian(ik, ig); - } - Mathzone::Ylm_Real(x1, npw, gk, ylm); - - int jkb = 0; - for(int it = 0;it < ucell.ntype;it++) - { - if(test_pp>1) OUT("it",it); - // calculate beta in G-space using an interpolation table - const int nbeta = ucell.atoms[it].nbeta; - const int nh = ucell.atoms[it].nh; - - if(test_pp>1) OUT("nbeta",nbeta); - - for (nb = 0;nb < nbeta;nb++) - { - if(test_pp>1) OUT("ib",nb); - for (ig = 0;ig < npw;ig++) - { - const double gnorm = gk[ig].norm() * ucell.tpiba; - - // cout << "\n gk[ig] = " << gk[ig].x << " " << gk[ig].y << " " << gk[ig].z; - // cout << "\n gk.norm = " << gnorm; - vq [ig] = Polynomial_Interpolation_nl( - ppcell.tab, it, nb, DQ, gnorm ); - - } // enddo - - // add spherical harmonic part - for (ih = 0;ih < nh;ih++) - { - if (nb == ppcell.indv(it, ih)) - { - const int lm = static_cast( ppcell.nhtolm(it, ih) ); - for (ig = 0;ig < npw;ig++) - { - vkb1(ih, ig) = ylm(lm, ig) * vq [ig]; - } - } - } // end ih - } // end nbeta - - // vkb1 contains all betas including angular part for type nt - // now add the structure factor and factor (-i)^l - for (ia=0; ia *sk = wf.get_sk(ik, it, ia); - for (ih = 0;ih < nh;ih++) - { - complex pref = pow( NEG_IMAG_UNIT, ppcell.nhtol(it, ih)); //? - for (ig = 0;ig < npw;ig++) - { - vkb(jkb, ig) = vkb1(ih, ig) * sk [ig] * pref; - } - ++jkb; - } // end ih - delete [] sk; - - } // end ia - } // enddo - - delete [] gk; - delete [] vq; - timer::tick("Stress","get_dvnl2"); - - return; -} - - -double Stress::Polynomial_Interpolation_nl -( - const realArray &table, - const int &dim1, - const int &dim2, - const double &table_interval, - const double &x // input value -) -{ -// timer::tick("Mathzone","Poly_Interpo_2"); - assert(table_interval>0.0); - const double position = x / table_interval; - const int iq = static_cast(position); - - const double x0 = position - static_cast(iq); - const double x1 = 1.0 - x0; - const double x2 = 2.0 - x0; - const double x3 = 3.0 - x0; - const double y= - ( table(dim1, dim2, iq) * (-x2*x3-x1*x3-x1*x2) / 6.0 + - table(dim1, dim2, iq+1) * (+x2*x3-x0*x3-x0*x2) / 2.0 - - table(dim1, dim2, iq+2) * (+x1*x3-x0*x3-x0*x1) / 2.0 + - table(dim1, dim2, iq+3) * (+x1*x2-x0*x2-x0*x1) / 6.0 )/table_interval ; - -// timer::tick("Mathzone","Poly_Interpo_2"); - return y; -} - -void Stress::dylmr2 ( - const int nylm, - const int ngy, - Vector3 *gk, - matrix &dylm, - const int ipol){ - //----------------------------------------------------------------------- - // - // compute \partial Y_lm(G) \over \partial (G)_ipol - // using simple numerical derivation (SdG) - // The spherical harmonics are calculated in ylmr2 - // - //int nylm, ngy, ipol; - // number of spherical harmonics - // the number of g vectors to compute - // desired polarization - //double g (3, ngy), gg (ngy), dylm (ngy, nylm) - // the coordinates of g vectors - // the moduli of g vectors - // the spherical harmonics derivatives - // - int ig, lm; - // counter on g vectors - // counter on l,m component - - const double delta = 1e-6; - double *dg, *dgi; - - matrix ylmaux; - // dg is the finite increment for numerical derivation: - // dg = delta |G| = delta * sqrt(gg) - // dgi= 1 /(delta * sqrt(gg)) - // gx = g +/- dg - - - Vector3 *gx = new Vector3 [ngy]; - - - dg = new double [ngy]; - dgi = new double [ngy]; - - ylmaux.create (nylm, ngy); - - dylm.zero_out(); - ylmaux.zero_out(); - - for( ig = 0;ig< ngy;ig++){ - gx[ig] = gk[ig]; - } -//$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(ig) - for( ig = 0;ig< ngy;ig++){ - dg [ig] = delta * gx[ig].norm() ; - if (gx[ig].norm2() > 1e-9) { - dgi [ig] = 1.0 / dg [ig]; - } - else{ - dgi [ig] = 0.0; - } - } -//$OMP END PARALLEL DO - -//$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(ig) - for( ig = 0;ig< ngy;ig++){ - if(ipol==0) - gx [ig].x = gk[ ig].x + dg [ig]; - else if(ipol==1) - gx [ig].y = gk [ ig].y + dg [ig]; - else if(ipol==2) - gx [ig].z = gk [ ig].z + dg [ig]; - } -//$OMP END PARALLEL DO - - Mathzone::Ylm_Real(nylm, ngy, gx, dylm); -//$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(ig) - for(ig = 0;ig< ngy;ig++){ - if(ipol==0) - gx [ig].x = gk [ ig].x - dg [ig]; - else if(ipol==1) - gx [ig].y = gk [ ig].y - dg [ig]; - else if(ipol==2) - gx [ig].z = gk [ ig].z - dg [ig]; - } -//$OMP END PARALLEL DO - - Mathzone::Ylm_Real(nylm, ngy, gx, ylmaux); - - -// zaxpy ( - 1.0, ylmaux, 1, dylm, 1); - for( lm = 0;lm< nylm;lm++){ - for(ig = 0;ig< ngy;ig++){ - dylm (lm,ig) = dylm(lm,ig) - ylmaux(lm,ig); - } - } - - - for( lm = 0;lm< nylm;lm++){ -//$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(ig) - for(ig = 0;ig< ngy;ig++){ - dylm (lm,ig) = dylm(lm,ig) * 0.5 * dgi [ig]; - } -//$OMP END PARALLEL DO - } - delete[] gx; - delete[] dg; - delete[] dgi; - - return; -} - - - - - -//main part -void Stress::stres_ewa(){ - int i,j,l,m; - double g[3]; - //the erfc function - - //tpiba2=pow(tpi/alat,2); -/* for(i=0;i<3;i++){ - for(j=0;j<3;j++){ - sigmaewa[i][j]=0; - } - }*/ - double charge=0; - for(int it=0; it < ucell.ntype; it++){ - for(int i=0; i1e-7); - - //G-space sum here - //Determine if this processor contains G=0 and set the constant term - double sdewald; - if(pw.gstart == 1) - { - sdewald = (TWO_PI) * e2 / 4.0 / alpha * pow(charge/ucell.omega,2); - } - else { - sdewald = 0.0; - } - //sdewald is the diagonal term - - double fact; - if (INPUT.gamma_only) fact=2.0; - else fact=1.0; - - double g2,g2a; - double arg; - complex rhostar; - double sewald; - for(int ng=pw.gstart;ng= 1.0e-12) //LiuXh 20180410 - { - g2 = pw.gg[ng]* ucell.tpiba2; - g2a = g2 /4.0/alpha; - rhostar=(0.0,0.0); - for(int it=0; it < ucell.ntype; it++){ - for(int i=0; i(ucell.atoms[it].zv * cos(arg),ucell.atoms[it].zv * sin(arg)); - } - } - rhostar /= ucell.omega; - sewald = fact* (TWO_PI) * e2 * exp(-g2a) / g2 * pow(abs(rhostar),2); - sdewald = sdewald - sewald; - g[0]=pw.gcar[ng].x; - g[1]=pw.gcar[ng].y; - g[2]=pw.gcar[ng].z; - for(l=0;l<3;l++){ - for(m=0;m *r; - double *r2; - r = new Vector3[mxr]; - r2 = new double[mxr]; - irr = new int[mxr]; - double rr; - Vector3 d_tau; - double r0[3]; - int rmax , nrm=0; - double fac; - if(pw.gstart==1){ - rmax = 4.0/sqrt(alpha)/ucell.lat0; - //with this choice terms up to ZiZj*erfc(5) are counted (erfc(5)=2*10^-1) - for(int it=0; it < ucell.ntype; it++){ - for(int i=0; i0); - const double fac = 1.0/ NSPIN; - - // doing FFT to get rho in G space: rhog1 - CHR.set_rhog(CHR.rho[0], CHR.rhog[0]); - if(NSPIN==2)//mohan fix bug 2012-05-28 - { - CHR.set_rhog(CHR.rho[1], CHR.rhog[1]); - } - CHR.set_rhog(CHR.rho_core, CHR.rhog_core); - - double* rhotmp1; - double* rhotmp2; - complex* rhogsum1; - complex* rhogsum2; - Vector3* gdr1; - Vector3* gdr2; - - rhotmp1 = new double[pw.nrxx]; - rhogsum1 = new complex[pw.ngmc]; - ZEROS(rhotmp1, pw.nrxx); - ZEROS(rhogsum1, pw.ngmc); - for(int ir=0; ir[pw.nrxx]; - ZEROS(gdr1, pw.nrxx); - - GGA_PW::grad_rho( rhogsum1 , gdr1 ); - - if(NSPIN==2) - { - rhotmp2 = new double[pw.nrxx]; - rhogsum2 = new complex[pw.ngmc]; - ZEROS(rhotmp2, pw.nrxx); - ZEROS(rhogsum2, pw.ngmc); - for(int ir=0; ir[pw.nrxx]; - ZEROS(gdr2, pw.nrxx); - - GGA_PW::grad_rho( rhogsum2 , gdr2 ); - } - - const double epsr = 1.0e-6; - const double epsg = 1.0e-10; - - double grho2a = 0.0; - double grho2b = 0.0; - double sx = 0.0; - double sc = 0.0; - double v1x = 0.0; - double v2x = 0.0; - double v1c = 0.0; - double v2c = 0.0; - double vtxcgc = 0.0; - double etxcgc = 0.0; - - if(NSPIN==1||NSPIN==4) - { - double segno; - for(int ir=0; ir epsr) - { - grho2a = gdr1[ir].norm2(); - if( grho2a > epsg ) - { - if( rhotmp1[ir] >= 0.0 ) segno = 1.0; - if( rhotmp1[ir] < 0.0 ) segno = -1.0; - - XC_Functional::gcxc( arho, grho2a, sx, sc, v1x, v2x, v1c, v2c); - double tt[3]; - tt[0] = gdr1[ir].x; - tt[1] = gdr1[ir].y; - tt[2] = gdr1[ir].z; - for(int l = 0;l< 3;l++){ - for(int m = 0;m< l+1;m++){ - sigma_gradcorr[l][m] += tt[l] * tt[m] * e2 * (v2x + v2c); - } - } - } - } - } - } - else if(NSPIN==2) - { - double v1cup = 0.0; - double v1cdw = 0.0; - double v2cup = 0.0; - double v2cdw = 0.0; - double v1xup = 0.0; - double v1xdw = 0.0; - double v2xup = 0.0; - double v2xdw = 0.0; - double v2cud = 0.0; - double v2c = 0.0; - for(int ir=0; ir epsr) - { - if(igcc_is_lyp) - { - WARNING_QUIT("stress","igcc_is_lyp is not available now."); - } - else - { - double zeta = ( rhotmp1[ir] - rhotmp2[ir] ) / rh; - double grh2 = (gdr1[ir]+gdr2[ir]).norm2(); - //XC_Functional::gcc_spin(rh, zeta, grh2, sc, v1cup, v1cdw, v2c); - gcc_spin(rh, zeta, grh2, sc, v1cup, v1cdw, v2c); - v2cup = v2c; - v2cdw = v2c; - v2cud = v2c; - } - } - else - { - sc = 0.0; - v1cup = 0.0; - v1cdw = 0.0; - v2c = 0.0; - v2cup = 0.0; - v2cdw = 0.0; - v2cud = 0.0; - } - double tt1[3],tt2[3]; - { - tt1[0] = gdr1[ir].x; - tt1[1] = gdr1[ir].y; - tt1[2] = gdr1[ir].z; - tt2[0] = gdr2[ir].x; - tt2[1] = gdr2[ir].y; - tt2[2] = gdr2[ir].z; - } - for(int l = 0;l< 3;l++){ - for(int m = 0;m< l+1;m++){ - // exchange - sigma_gradcorr [l][m] += tt1[l] * tt1[m] * e2 * v2xup + - tt2[l] * tt2[m] * e2 * v2xdw; - // correlation - sigma_gradcorr [l][m] += ( tt1[l] * tt1[m] * v2cup + - tt2[l] * tt2[m] * v2cdw + - (tt1[l] * tt2[m] + - tt2[l] * tt1[m] ) * v2cud ) * e2; - } - } - } - } - - for(int l = 0;l< 3;l++){ - for(int m = 0;m< l;m++){ - sigma_gradcorr[m][l] = sigma_gradcorr[l][m]; - } - } - for(int l = 0;l<3;l++){ - for(int m = 0;m<3;m++){ - Parallel_Reduce::reduce_double_pool( sigma_gradcorr[l][m] ); - } - } - p= &sigma_gradcorr[0][0]; - double* p1 = &sigmaxc[0][0]; - for(int i=0;i<9;i++){ - *p /= pw.ncxyz ; - *p1++ += *p++; - } - - delete[] rhotmp1; - delete[] rhogsum1; - delete[] gdr1; - if(NSPIN==2) - { - delete[] rhotmp2; - delete[] rhogsum2; - delete[] gdr2; - } - return; -} - - -void Stress::stres_cc() -{ - - int nt,ng,l,m,ir; - double fact; - complex sigmadiag; - double* rhocg; - double g[3]; - - - int judge=0; - for(nt=0;nt * psic = new complex [pw.nrxx]; - ZEROS(psic, pw.nrxx); - - if(NSPIN==1||NSPIN==4){ - for(ir=0;ir(vxc(0, ir), 0.0); - } - } - else { - for(ir=0;ir t = conj(psic[pw.ig2fftc[ng]] ) - * pw.strucFac (nt, ng) * rhocg [pw.ig2ngg[ng] ] * ucell.tpiba * - g [l] * g [m] / pw.gcar[ng].norm() * fact; - sigmaxcc [l][ m] += t.real(); - }//end m - }//end l - }//end ng - }//end if - }//end nt - for( l = 0;l< 3;l++){ - sigmaxcc [l][ l] += sigmadiag.real(); - } - //mp_sum( sigmaxcc, intra_bgrp_comm ); - for( l = 0;l< 3;l++){ - for (m = 0;m< 3;m++){ - Parallel_Reduce::reduce_double_pool( sigmaxcc[l][m] ); - } - } - - delete[] rhocg; - delete[] psic; - return; -} - - -void Stress::deriv_drhoc ( - const bool &numeric, - const int mesh, - const double *r, - const double *rab, - const double *rhoc, - double *drhocg) -{ - //int ngl, mesh; - // input: the number of g shell - // input: the number of radial mesh points - - // input: the number of G shells - // input: the radial mesh - // input: the derivative of the radial mesh - // input: the radial core charge - // output: fourier transform of d Rho_c/dG - // - // here the local variables - // - double gx = 0, rhocg1 = 0; - // the modulus of g for a given shell - // the fourier transform - double *aux; - // auxiliary memory for integration - - int ir, igl, igl0; - // counter on radial mesh points - // counter on g shells - // lower limit for loop on ngl - - // - // G=0 term - // - if (pw.ggs[0] < 1.0e-8){ - drhocg [0] = 0.0; - igl0 = 1; - } - else{ - igl0 = 0; - } - // - // G <> 0 term - // - aux= new double[ mesh]; - - for( igl = igl0;igl< pw.nggm;igl++){ - gx = sqrt(pw.ggs [igl] * ucell.tpiba2); - for( ir = 0;ir< mesh; ir++){ - aux [ir] = r [ir] * rhoc [ir] * (r [ir] * cos (gx * r [ir] ) / gx - sin (gx * r [ir] ) / pow(gx,2)); - }//ir - Mathzone::Simpson_Integral(mesh, aux, rab, rhocg1); - drhocg [igl] = FOUR_PI / ucell.omega * rhocg1; - }//igl - delete [] aux; - - return; -} - diff --git a/ABACUS.develop/source/src_pw/stress.h b/ABACUS.develop/source/src_pw/stress.h deleted file mode 100644 index c578da618b..0000000000 --- a/ABACUS.develop/source/src_pw/stress.h +++ /dev/null @@ -1,137 +0,0 @@ -#ifndef STRESS_H -#define STRESS_H - -#include "tools.h" - -//------------------------------------------------------------------- -// mohan reconstruction note: 2021-02-07 -// the stress code needs reconstructions (by Daye Zheng) -// 1) add explanations for each function, each variable, for -// main procedures, make the code readable -// 2) divide the stress class into several files, each file -// deals with only one part of the stress, it is convenient for -// the next-step reconstruction, for example, we want to make -// pw as an external variable instead of a global variable -// 3) for PW and LCAO, keeps only one copy of the code, for example -// the ewald term needs only one copy, it will reduce the -// time to maintain both copies of stress codes. -// 4) remain openning interfaces for others to contribute stress -// codes, for example, molecular dynamics will have an ionic stress -// term, +U? exx? may have other stress terms. -// 5) delete useless comments and tests, if you have a useless code, -// please explicitly explain why you want to keep the test -// 6) the codes should be written as clear as possibel, -//------------------------------------------------------------------- - -//---------------------------------------------------------------- -// compute the stress terms in terms of the plane wave basis set -// the stress terms include: -// 1) the stress from the electron kinetic energy -// 2) the stress from the local pseudopotentials -// 3) the stress from the non-local pseudopotentials -// 4) the stress from the Hartree term -// 5) the stress from the non-linear core correction (if any) -// 6) the strees from the exchange-correlation functional term -// 7) the stress from the ewald term (ion-ion intraction under -// periodic boundary conditions). -// 8) the stress from ionic contributions (for molecular dynamics) -// 9) the stress from DFT+U -// 10) the stress from vdW -//---------------------------------------------------------------- -using namespace std; - -class Stress -{ - public: - - Stress(){}; - ~Stress(){}; - - void cal_stress(); - - void dvloc_of_g (const int& msh, - const double* rab, - const double* r, - const double* vloc_at, - const double& zp, - double* dvloc); - - void dvloc_coul (const double& zp, double* dvloc); - - void deriv_drhoc ( - const bool &numeric, - const int mesh, - const double *r, - const double *rab, - const double *rhoc, - double *drhocg); - - void print_stress(const string &name, double f[][3], const bool screen, bool ry)const; - - void printstress_total (bool ry); - - // total stress - double sigmatot[3][3]; - - private: - - void stres_knl(); - - void stres_har(); - - void stres_ewa(); - - void stres_loc(); - - void stres_cc(); - - void stres_gradcorr(); - - void stres_nl(); - - void dylmr2 ( - const int nylm, - const int ngy, - Vector3 *gk, - matrix &dylm, - const int ipol); - - double Polynomial_Interpolation_nl( - const realArray &table, - const int &dim1, - const int &dim2, - const double &table_interval, - const double &x); - - void get_dvnl2( - ComplexMatrix &vkb, - const int ik); - - void get_dvnl1( - ComplexMatrix &vkb, - const int ik, - const int ipol); - - // stress for exchange-correlation functional term - double sigmaxc[3][3]; - // stress for electron kinetic energy term - double sigmakin[3][3]; - // stress for hartree term - double sigmahar[3][3]; - // stress for local pseudopotential term - double sigmaloc[3][3]; - // stress for nonlocal pseudopotential term - double sigmanlc[3][3]; - // stress for Ewald term (ion-ion interaction) - double sigmaewa[3][3]; - // stress for non-linear core correction term - double sigmaxcc[3][3]; -}; - - - - - - - -#endif diff --git a/ABACUS.develop/source/src_pw/stress_func_ewa.cpp b/ABACUS.develop/source/src_pw/stress_func_ewa.cpp index 7c66d64fc2..09e7dd9bd5 100644 --- a/ABACUS.develop/source/src_pw/stress_func_ewa.cpp +++ b/ABACUS.develop/source/src_pw/stress_func_ewa.cpp @@ -95,7 +95,8 @@ void Stress_Func::stress_ewa(matrix& sigma, const bool is_pw) double rr; Vector3 d_tau; double r0[3]; - int rmax , nrm=0; + double rmax=0.0; + int nrm=0; double fac; if(pw.gstart==1) { @@ -116,7 +117,7 @@ void Stress_Func::stress_ewa(matrix& sigma, const bool is_pw) for(int nr=0 ; nr