diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 5416c6d907..dc4febb08c 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -18,7 +18,7 @@ jobs: ref: "refs/pull/${{ github.event.number }}/merge" - name: Build run: | - cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON + cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON cmake --build build -j8 cmake --install build - name: Test diff --git a/Dockerfile.gnu b/Dockerfile.gnu index 3a2ae8f284..23140555bc 100644 --- a/Dockerfile.gnu +++ b/Dockerfile.gnu @@ -21,7 +21,7 @@ ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/deve RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \ cd abacus-develop && \ - cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON && \ + cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON && \ cmake --build build -j`nproc` && \ cmake --install build && \ cd .. && rm -rf abacus-develop diff --git a/Dockerfile.intel b/Dockerfile.intel index 01d77dba90..ed1002dd4b 100644 --- a/Dockerfile.intel +++ b/Dockerfile.intel @@ -57,7 +57,7 @@ ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/deve RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \ cd abacus-develop && \ - cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON && \ + cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON && \ cmake --build build -j`nproc` && \ cmake --install build && \ cd .. && rm -rf abacus-develop diff --git a/deps/LibRI b/deps/LibRI index b321b71a86..7506cc0319 160000 --- a/deps/LibRI +++ b/deps/LibRI @@ -1 +1 @@ -Subproject commit b321b71a8677a88a42bbb78e6d31c10073454e14 +Subproject commit 7506cc031907384180b7fa6ce2006ef041e473d0 diff --git a/tests/PP_ORB/H_ONCV_PBE_FR-1.0.upf b/tests/PP_ORB/H_ONCV_PBE_FR-1.0.upf new file mode 100644 index 0000000000..ae6d28ce73 --- /dev/null +++ b/tests/PP_ORB/H_ONCV_PBE_FR-1.0.upf @@ -0,0 +1,943 @@ + + + + H_ONCV_PBE_FR-1.0.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + (EDITED BY Peter Scherpelz 7/2/15 for fully-relativistic) + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.14 -0.24 5 8 9.72 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.2746 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 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pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + O 8.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29 -0.88 5 8 8.99 + 1 1.47 -0.33 5 8 9.15 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.5185 + 1 2 1.5359 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 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3.2451594933E-03 3.1921590563E-03 3.1400277049E-03 3.0887511274E-03 + 3.0383146733E-03 2.9886857858E-03 2.9398598190E-03 2.8918337191E-03 + 2.8445951576E-03 2.7981315099E-03 2.7524298545E-03 2.7074769708E-03 + 2.6632366573E-03 2.6197190340E-03 2.5769147738E-03 2.5348127722E-03 + 2.4934016642E-03 2.4526698231E-03 2.4126023567E-03 2.3731711568E-03 + 2.3343858192E-03 2.2962366042E-03 2.2587135441E-03 2.2218064425E-03 + 2.1855048729E-03 2.1497930826E-03 2.1146504100E-03 2.0800836312E-03 + 2.0460840289E-03 2.0126426862E-03 1.9797504853E-03 1.9473981067E-03 + 1.9155707797E-03 1.8842510334E-03 1.8534447107E-03 1.8231440357E-03 + 1.7933410576E-03 1.7640276497E-03 1.7351955084E-03 1.7068322627E-03 + 1.6789202675E-03 1.6514659296E-03 1.6244623354E-03 1.5979024185E-03 + 1.5717789587E-03 1.5460845811E-03 + + + + + + + + + + diff --git a/tests/integrate/281_NO_KP_HSE/INPUT b/tests/integrate/281_NO_KP_HSE/INPUT index 61b74187e4..f4d2a98f60 100644 --- a/tests/integrate/281_NO_KP_HSE/INPUT +++ b/tests/integrate/281_NO_KP_HSE/INPUT @@ -1,36 +1,42 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -dft_functional hse - -nbands 12 -symmetry 0 -init_chg atomic +suffix autotest +ntype 1 +symmetry -1 +gamma_only 0 +nspin 1 #Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-6 -scf_nmax 10 +ecutwfc 20 +scf_thr 1E-5 +scf_nmax 100 + +calculation scf +cal_force 1 +cal_stress 1 #Parameters (3.Basis) basis_type lcao -#gamma_only 1 +ks_solver genelpa #Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type pulay -mixing_beta 0.4 #Parameters (7.Hybrid) -exx_pca_threshold 1e-4 -exx_c_threshold 1e-4 -exx_dm_threshold 1e-4 -exx_schwarz_threshold 1e-5 -exx_cauchy_threshold 1e-7 -exx_ccp_rmesh_times 10 +dft_functional hse +exx_real_number 1 +exx_pca_threshold 1E-4 +exx_c_threshold 1E-4 +exx_v_threshold 1 +exx_dm_threshold 1E-4 +exx_cauchy_threshold 1E-6 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 3 + pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB diff --git a/tests/integrate/281_NO_KP_HSE/KPT b/tests/integrate/281_NO_KP_HSE/KPT index f5f7f4ec34..eb3bd8bfb9 100644 --- a/tests/integrate/281_NO_KP_HSE/KPT +++ b/tests/integrate/281_NO_KP_HSE/KPT @@ -1,4 +1,4 @@ K_POINTS 0 Gamma -2 2 2 0 0 0 +3 1 1 0 0 0 diff --git a/tests/integrate/281_NO_KP_HSE/STRU b/tests/integrate/281_NO_KP_HSE/STRU index 3e5032443e..b7249c0d0c 100644 --- a/tests/integrate/281_NO_KP_HSE/STRU +++ b/tests/integrate/281_NO_KP_HSE/STRU @@ -1,30 +1,22 @@ ATOMIC_SPECIES -H 1.00 H_ONCV_PBE-1.0.upf -O 1.00 O_ONCV_PBE-1.0.upf +Si 1.000 Si_dojo_nsoc.upf +NUMERICAL_ORBITAL +Si_dojo_6au.orb LATTICE_CONSTANT -1.8897259886 +1.889766 LATTICE_VECTORS -21.16708996 0.0 0.0 -0.0 21.16708996 0.0 -0.0 0.0 21.16708996 +0.0 2.708337 2.708337 +2.708337 0.0 2.708337 +2.708337 2.708337 0.0 ATOMIC_POSITIONS -Cartesian # Cartesian(Unit is LATTICE_CONSTANT) +Direct -H +Si 0.0 2 --12.264949147025 6.843687431034 3.625106478287 0 0 0 --12.703805598870 6.271179929721 4.934512593963 0 0 0 -O -0.0 -1 --11.914780191125 6.639457242640 4.561988946720 0 0 0 - -NUMERICAL_ORBITAL -1_H_gga_100Ry_7au_2s1p.orb -8_O_gga_100Ry_7au_2s2p1d.orb - +0.125 0.125 0.125 1 1 1 +0.875 0.875 0.875 1 1 1 diff --git a/tests/integrate/281_NO_KP_HSE/jd b/tests/integrate/281_NO_KP_HSE/jd index b0a35e559b..373e90261e 100644 --- a/tests/integrate/281_NO_KP_HSE/jd +++ b/tests/integrate/281_NO_KP_HSE/jd @@ -1 +1 @@ -HSE calculation on water, multiple k-points +HSE calculation on Si, multiple k-points, cal force and stress, exx real number \ No newline at end of file diff --git a/tests/integrate/281_NO_KP_HSE/result.ref b/tests/integrate/281_NO_KP_HSE/result.ref index e8cd12b605..2587ee6b33 100644 --- a/tests/integrate/281_NO_KP_HSE/result.ref +++ b/tests/integrate/281_NO_KP_HSE/result.ref @@ -1,3 +1,5 @@ -etotref -470.0053883576286 -etotperatomref -156.6684627859 -totaltimeref 67.862 +etotref -223.9212804147176996 +etotperatomref -111.9606402074 +totalforceref 1.222602 +totalstressref 1076.565296 +totaltimeref +29.72888 diff --git a/tests/integrate/282_NO_KP_HSE_complex/INPUT b/tests/integrate/282_NO_KP_HSE_complex/INPUT new file mode 100644 index 0000000000..100832eede --- /dev/null +++ b/tests/integrate/282_NO_KP_HSE_complex/INPUT @@ -0,0 +1,40 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +ntype 1 +symmetry -1 +gamma_only 0 +nspin 1 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1E-5 +scf_nmax 100 + +calculation scf + +#Parameters (3.Basis) +basis_type lcao +ks_solver genelpa + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay + +#Parameters (7.Hybrid) +dft_functional hse +exx_real_number 0 +exx_pca_threshold 1E-4 +exx_c_threshold 1E-4 +exx_v_threshold 1 +exx_dm_threshold 1E-4 +exx_cauchy_threshold 1E-6 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 3 + +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/integrate/282_NO_KP_HSE_complex/KPT b/tests/integrate/282_NO_KP_HSE_complex/KPT new file mode 100644 index 0000000000..eb3bd8bfb9 --- /dev/null +++ b/tests/integrate/282_NO_KP_HSE_complex/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 1 1 0 0 0 diff --git a/tests/integrate/282_NO_KP_HSE_complex/STRU b/tests/integrate/282_NO_KP_HSE_complex/STRU new file mode 100644 index 0000000000..b7249c0d0c --- /dev/null +++ b/tests/integrate/282_NO_KP_HSE_complex/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1.000 Si_dojo_nsoc.upf + +NUMERICAL_ORBITAL +Si_dojo_6au.orb + +LATTICE_CONSTANT +1.889766 + +LATTICE_VECTORS +0.0 2.708337 2.708337 +2.708337 0.0 2.708337 +2.708337 2.708337 0.0 + +ATOMIC_POSITIONS +Direct + +Si +0.0 +2 +0.125 0.125 0.125 1 1 1 +0.875 0.875 0.875 1 1 1 diff --git a/tests/integrate/282_NO_KP_HSE_complex/jd b/tests/integrate/282_NO_KP_HSE_complex/jd new file mode 100644 index 0000000000..b6f0ce2f9b --- /dev/null +++ b/tests/integrate/282_NO_KP_HSE_complex/jd @@ -0,0 +1 @@ +HSE calculation on Si, multiple k-points, exx complex number \ No newline at end of file diff --git a/tests/integrate/282_NO_KP_HSE_complex/result.ref b/tests/integrate/282_NO_KP_HSE_complex/result.ref new file mode 100644 index 0000000000..d02dd2f7d0 --- /dev/null +++ b/tests/integrate/282_NO_KP_HSE_complex/result.ref @@ -0,0 +1,3 @@ +etotref -223.9212804153461 +etotperatomref -111.9606402077 +totaltimeref 20.394 diff --git a/tests/integrate/283_NO_KP_HF/INPUT b/tests/integrate/283_NO_KP_HF/INPUT new file mode 100644 index 0000000000..5d68095e47 --- /dev/null +++ b/tests/integrate/283_NO_KP_HF/INPUT @@ -0,0 +1,40 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +ntype 1 +symmetry -1 +gamma_only 0 +nspin 1 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1E-5 +scf_nmax 100 + +calculation scf + +#Parameters (3.Basis) +basis_type lcao +ks_solver genelpa + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay + +#Parameters (7.Hybrid) +dft_functional hf +exx_real_number 1 +exx_pca_threshold 1E-4 +exx_c_threshold 1E-4 +exx_v_threshold 1 +exx_dm_threshold 1E-4 +exx_cauchy_threshold 1E-6 +exx_ccp_rmesh_times 3 +exx_separate_loop 1 +exx_hybrid_step 3 + +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/integrate/283_NO_KP_HF/KPT b/tests/integrate/283_NO_KP_HF/KPT new file mode 100644 index 0000000000..eb3bd8bfb9 --- /dev/null +++ b/tests/integrate/283_NO_KP_HF/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 1 1 0 0 0 diff --git a/tests/integrate/283_NO_KP_HF/STRU b/tests/integrate/283_NO_KP_HF/STRU new file mode 100644 index 0000000000..b7249c0d0c --- /dev/null +++ b/tests/integrate/283_NO_KP_HF/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1.000 Si_dojo_nsoc.upf + +NUMERICAL_ORBITAL +Si_dojo_6au.orb + +LATTICE_CONSTANT +1.889766 + +LATTICE_VECTORS +0.0 2.708337 2.708337 +2.708337 0.0 2.708337 +2.708337 2.708337 0.0 + +ATOMIC_POSITIONS +Direct + +Si +0.0 +2 +0.125 0.125 0.125 1 1 1 +0.875 0.875 0.875 1 1 1 diff --git a/tests/integrate/283_NO_KP_HF/jd b/tests/integrate/283_NO_KP_HF/jd new file mode 100644 index 0000000000..731657f9bb --- /dev/null +++ b/tests/integrate/283_NO_KP_HF/jd @@ -0,0 +1 @@ +Hartree-Fock calculation on Si, multiple k-points \ No newline at end of file diff --git a/tests/integrate/283_NO_KP_HF/result.ref b/tests/integrate/283_NO_KP_HF/result.ref new file mode 100644 index 0000000000..99afed87b4 --- /dev/null +++ b/tests/integrate/283_NO_KP_HF/result.ref @@ -0,0 +1,3 @@ +etotref -208.4338526531776 +etotperatomref -104.2169263266 +totaltimeref 24.820 diff --git a/tests/integrate/284_NO_KP_PBE0/INPUT b/tests/integrate/284_NO_KP_PBE0/INPUT new file mode 100644 index 0000000000..a3faac71c0 --- /dev/null +++ b/tests/integrate/284_NO_KP_PBE0/INPUT @@ -0,0 +1,40 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +ntype 1 +symmetry -1 +gamma_only 0 +nspin 1 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_thr 1E-5 +scf_nmax 100 + +calculation scf + +#Parameters (3.Basis) +basis_type lcao +ks_solver genelpa + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay + +#Parameters (7.Hybrid) +dft_functional pbe0 +exx_real_number 1 +exx_pca_threshold 1E-4 +exx_c_threshold 1E-4 +exx_v_threshold 1 +exx_dm_threshold 1E-4 +exx_cauchy_threshold 1E-6 +exx_ccp_rmesh_times 3 +exx_separate_loop 1 +exx_hybrid_step 3 + +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/integrate/284_NO_KP_PBE0/KPT b/tests/integrate/284_NO_KP_PBE0/KPT new file mode 100644 index 0000000000..eb3bd8bfb9 --- /dev/null +++ b/tests/integrate/284_NO_KP_PBE0/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 1 1 0 0 0 diff --git a/tests/integrate/284_NO_KP_PBE0/STRU b/tests/integrate/284_NO_KP_PBE0/STRU new file mode 100644 index 0000000000..b7249c0d0c --- /dev/null +++ b/tests/integrate/284_NO_KP_PBE0/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1.000 Si_dojo_nsoc.upf + +NUMERICAL_ORBITAL +Si_dojo_6au.orb + +LATTICE_CONSTANT +1.889766 + +LATTICE_VECTORS +0.0 2.708337 2.708337 +2.708337 0.0 2.708337 +2.708337 2.708337 0.0 + +ATOMIC_POSITIONS +Direct + +Si +0.0 +2 +0.125 0.125 0.125 1 1 1 +0.875 0.875 0.875 1 1 1 diff --git a/tests/integrate/284_NO_KP_PBE0/jd b/tests/integrate/284_NO_KP_PBE0/jd new file mode 100644 index 0000000000..3e1f8a3a4d --- /dev/null +++ b/tests/integrate/284_NO_KP_PBE0/jd @@ -0,0 +1 @@ +PBE0 calculation on Si, multiple k-points \ No newline at end of file diff --git a/tests/integrate/284_NO_KP_PBE0/result.ref b/tests/integrate/284_NO_KP_PBE0/result.ref new file mode 100644 index 0000000000..4391175912 --- /dev/null +++ b/tests/integrate/284_NO_KP_PBE0/result.ref @@ -0,0 +1,3 @@ +etotref -220.2787520893802 +etotperatomref -110.1393760447 +totaltimeref 24.709 diff --git a/tests/integrate/381_NO_GO_HSE/INPUT b/tests/integrate/381_NO_GO_HSE/INPUT deleted file mode 100644 index 4ff353a852..0000000000 --- a/tests/integrate/381_NO_GO_HSE/INPUT +++ /dev/null @@ -1,36 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -dft_functional hse - -nbands 12 -symmetry 0 -init_chg atomic - -#Parameters (2.Iteration) -ecutwfc 10 -scf_thr 1e-6 -scf_nmax 10 - -#Parameters (3.Basis) -basis_type lcao -gamma_only 1 - -#Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 - -#Parameters (5.Mixing) -mixing_type pulay -mixing_beta 0.4 - -#Parameters (7.Hybrid) -exx_pca_threshold 1e-4 -exx_c_threshold 1e-4 -exx_dm_threshold 1e-4 -exx_schwarz_threshold 1e-5 -exx_cauchy_threshold 1e-7 -exx_ccp_rmesh_times 10 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/integrate/381_NO_GO_HSE/STRU b/tests/integrate/381_NO_GO_HSE/STRU deleted file mode 100644 index 3e5032443e..0000000000 --- a/tests/integrate/381_NO_GO_HSE/STRU +++ /dev/null @@ -1,30 +0,0 @@ -ATOMIC_SPECIES -H 1.00 H_ONCV_PBE-1.0.upf -O 1.00 O_ONCV_PBE-1.0.upf - - -LATTICE_CONSTANT -1.8897259886 - -LATTICE_VECTORS -21.16708996 0.0 0.0 -0.0 21.16708996 0.0 -0.0 0.0 21.16708996 - -ATOMIC_POSITIONS -Cartesian # Cartesian(Unit is LATTICE_CONSTANT) - -H -0.0 -2 --12.264949147025 6.843687431034 3.625106478287 0 0 0 --12.703805598870 6.271179929721 4.934512593963 0 0 0 -O -0.0 -1 --11.914780191125 6.639457242640 4.561988946720 0 0 0 - -NUMERICAL_ORBITAL -1_H_gga_100Ry_7au_2s1p.orb -8_O_gga_100Ry_7au_2s2p1d.orb - diff --git a/tests/integrate/381_NO_GO_HSE/jd b/tests/integrate/381_NO_GO_HSE/jd deleted file mode 100644 index ab956c5187..0000000000 --- a/tests/integrate/381_NO_GO_HSE/jd +++ /dev/null @@ -1 +0,0 @@ -HSE calculation on water, gamma-only diff --git a/tests/integrate/381_NO_GO_HSE/result.ref b/tests/integrate/381_NO_GO_HSE/result.ref deleted file mode 100644 index 3fe5ff7661..0000000000 --- a/tests/integrate/381_NO_GO_HSE/result.ref +++ /dev/null @@ -1,3 +0,0 @@ -etotref -470.0053883617890 -etotperatomref -156.6684627873 -totaltimeref 67.580 diff --git a/tests/integrate/381_NO_GO_S1_HSE/INPUT b/tests/integrate/381_NO_GO_S1_HSE/INPUT new file mode 100644 index 0000000000..f9b41e90c1 --- /dev/null +++ b/tests/integrate/381_NO_GO_S1_HSE/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 2 +symmetry -1 +nspin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.PW) +ecutwfc 20 +scf_thr 1e-3 + +#Parameters (4.Relaxation) +scf_nmax 100 + +#Parameters (5.LCAO) +basis_type lcao +gamma_only 1 + +#Parameters (6.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (7.Charge Mixing) +mixing_type pulay +mixing_beta 0.4 + +#Parameters (14.exx) +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 3 diff --git a/tests/integrate/381_NO_GO_HSE/KPT b/tests/integrate/381_NO_GO_S1_HSE/KPT similarity index 100% rename from tests/integrate/381_NO_GO_HSE/KPT rename to tests/integrate/381_NO_GO_S1_HSE/KPT diff --git a/tests/integrate/381_NO_GO_S1_HSE/STRU b/tests/integrate/381_NO_GO_S1_HSE/STRU new file mode 100644 index 0000000000..620a7800ca --- /dev/null +++ b/tests/integrate/381_NO_GO_S1_HSE/STRU @@ -0,0 +1,32 @@ +ATOMIC_SPECIES +H 1.000 H_ONCV_PBE-1.0.upf +O 1.000 O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + + +LATTICE_CONSTANT +1.8897259886 + +LATTICE_VECTORS +10 0 0 +0 10 0 +0 0 10 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) + +H +0.0 +2 +0.9793 0.0422 0 1 1 1 +-0.2866 0.9373 0 1 1 1 + + +O +0.0 +1 +0 0 0 1 1 1 + diff --git a/tests/integrate/381_NO_GO_S1_HSE/jd b/tests/integrate/381_NO_GO_S1_HSE/jd new file mode 100644 index 0000000000..8b82617266 --- /dev/null +++ b/tests/integrate/381_NO_GO_S1_HSE/jd @@ -0,0 +1 @@ +HSE calculation on H2O, gamma only, nspin=1, exx_seperate_loop=true \ No newline at end of file diff --git a/tests/integrate/381_NO_GO_S1_HSE/result.ref b/tests/integrate/381_NO_GO_S1_HSE/result.ref new file mode 100644 index 0000000000..b97011c926 --- /dev/null +++ b/tests/integrate/381_NO_GO_S1_HSE/result.ref @@ -0,0 +1,3 @@ +etotref -483.2906456526014 +etotperatomref -161.0968818842 +totaltimeref 9.9849 diff --git a/tests/integrate/382_NO_GO_S2_HSE/INPUT b/tests/integrate/382_NO_GO_S2_HSE/INPUT new file mode 100644 index 0000000000..663dad3134 --- /dev/null +++ b/tests/integrate/382_NO_GO_S2_HSE/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 2 +symmetry -1 +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.PW) +ecutwfc 20 +scf_thr 1e-3 + +#Parameters (4.Relaxation) +scf_nmax 100 + +#Parameters (5.LCAO) +basis_type lcao +gamma_only 1 + +#Parameters (6.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (7.Charge Mixing) +mixing_type pulay +mixing_beta 0.4 + +#Parameters (14.exx) +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 3 diff --git a/tests/integrate/382_NO_GO_S2_HSE/KPT b/tests/integrate/382_NO_GO_S2_HSE/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/integrate/382_NO_GO_S2_HSE/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/382_NO_GO_S2_HSE/STRU b/tests/integrate/382_NO_GO_S2_HSE/STRU new file mode 100644 index 0000000000..2064cc7df9 --- /dev/null +++ b/tests/integrate/382_NO_GO_S2_HSE/STRU @@ -0,0 +1,32 @@ +ATOMIC_SPECIES +H 1.000 H_ONCV_PBE-1.0.upf +O 1.000 O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + + +LATTICE_CONSTANT +1.8897259886 + +LATTICE_VECTORS +10 0 0 +0 10 0 +0 0 10 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) + +H +0.5 +2 +0.9793 0.0422 0 1 1 1 +-0.2866 0.9373 0 1 1 1 + + +O +0.5 +1 +0 0 0 1 1 1 + diff --git a/tests/integrate/382_NO_GO_S2_HSE/jd b/tests/integrate/382_NO_GO_S2_HSE/jd new file mode 100644 index 0000000000..e5669149d4 --- /dev/null +++ b/tests/integrate/382_NO_GO_S2_HSE/jd @@ -0,0 +1 @@ +HSE calculation on H2O, gamma only, nspin=2, exx_seperate_loop=true \ No newline at end of file diff --git a/tests/integrate/382_NO_GO_S2_HSE/result.ref b/tests/integrate/382_NO_GO_S2_HSE/result.ref new file mode 100644 index 0000000000..b654cb97c4 --- /dev/null +++ b/tests/integrate/382_NO_GO_S2_HSE/result.ref @@ -0,0 +1,3 @@ +etotref -483.2907968708893 +etotperatomref -161.0969322903 +totaltimeref 12.023 diff --git a/tests/integrate/383_NO_GO_SO_HSE/INPUT b/tests/integrate/383_NO_GO_SO_HSE/INPUT new file mode 100644 index 0000000000..9b06fc9739 --- /dev/null +++ b/tests/integrate/383_NO_GO_SO_HSE/INPUT @@ -0,0 +1,37 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 2 +symmetry -1 +nspin 4 +lspinorb 1 +noncolin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.PW) +ecutwfc 20 +scf_thr 1e-3 + +#Parameters (4.Relaxation) +scf_nmax 100 + +#Parameters (5.LCAO) +basis_type lcao +gamma_only 0 + +#Parameters (6.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (7.Charge Mixing) +mixing_type pulay +mixing_beta 0.4 + +#Parameters (14.exx) +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 3 diff --git a/tests/integrate/383_NO_GO_SO_HSE/KPT b/tests/integrate/383_NO_GO_SO_HSE/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/integrate/383_NO_GO_SO_HSE/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/383_NO_GO_SO_HSE/STRU b/tests/integrate/383_NO_GO_SO_HSE/STRU new file mode 100644 index 0000000000..b182909cfd --- /dev/null +++ b/tests/integrate/383_NO_GO_SO_HSE/STRU @@ -0,0 +1,32 @@ +ATOMIC_SPECIES +H 1.000 H_ONCV_PBE_FR-1.0.upf +O 1.000 O_ONCV_PBE_FR-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + + +LATTICE_CONSTANT +1.8897259886 + +LATTICE_VECTORS +10 0 0 +0 10 0 +0 0 10 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) + +H +0.5 +2 +0.9793 0.0422 0 1 1 1 +-0.2866 0.9373 0 1 1 1 + + +O +0.5 +1 +0 0 0 1 1 1 + diff --git a/tests/integrate/383_NO_GO_SO_HSE/jd b/tests/integrate/383_NO_GO_SO_HSE/jd new file mode 100644 index 0000000000..ec15ec4c0e --- /dev/null +++ b/tests/integrate/383_NO_GO_SO_HSE/jd @@ -0,0 +1 @@ +HSE calculation on H2O, multiple k-points, soc, exx_seperate_loop=true \ No newline at end of file diff --git a/tests/integrate/383_NO_GO_SO_HSE/result.ref b/tests/integrate/383_NO_GO_SO_HSE/result.ref new file mode 100644 index 0000000000..f25396bca9 --- /dev/null +++ b/tests/integrate/383_NO_GO_SO_HSE/result.ref @@ -0,0 +1,3 @@ +etotref -483.2441600494412 +etotperatomref -161.0813866831 +totaltimeref 13.055 diff --git a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/INPUT b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/INPUT new file mode 100644 index 0000000000..77c29cf9ed --- /dev/null +++ b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/INPUT @@ -0,0 +1,34 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 2 +symmetry -1 +nspin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.PW) +ecutwfc 20 +scf_thr 1e-3 + +#Parameters (4.Relaxation) +scf_nmax 100 + +#Parameters (5.LCAO) +basis_type lcao +gamma_only 1 + +#Parameters (6.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (7.Charge Mixing) +mixing_type pulay +mixing_beta 0.4 + +#Parameters (14.exx) +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 0 diff --git a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/KPT b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/STRU b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/STRU new file mode 100644 index 0000000000..620a7800ca --- /dev/null +++ b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/STRU @@ -0,0 +1,32 @@ +ATOMIC_SPECIES +H 1.000 H_ONCV_PBE-1.0.upf +O 1.000 O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + + +LATTICE_CONSTANT +1.8897259886 + +LATTICE_VECTORS +10 0 0 +0 10 0 +0 0 10 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) + +H +0.0 +2 +0.9793 0.0422 0 1 1 1 +-0.2866 0.9373 0 1 1 1 + + +O +0.0 +1 +0 0 0 1 1 1 + diff --git a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/jd b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/jd new file mode 100644 index 0000000000..b8ee7f6a59 --- /dev/null +++ b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/jd @@ -0,0 +1 @@ +HSE calculation on H2O, gamma only, nspin=1, exx_seperate_loop=false \ No newline at end of file diff --git a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/result.ref b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/result.ref new file mode 100644 index 0000000000..c6b43cd6be --- /dev/null +++ b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/result.ref @@ -0,0 +1,3 @@ +etotref -483.2872106711909 +etotperatomref -161.0957368904 +totaltimeref 10.020 diff --git a/tests/integrate/385_NO_GO_RE_S1_HSE/INPUT b/tests/integrate/385_NO_GO_RE_S1_HSE/INPUT new file mode 100644 index 0000000000..004553fb7a --- /dev/null +++ b/tests/integrate/385_NO_GO_RE_S1_HSE/INPUT @@ -0,0 +1,36 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation relax +ntype 2 +symmetry -1 +nspin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.PW) +ecutwfc 20 +scf_thr 1e-3 + +#Parameters (4.Relaxation) +scf_nmax 100 +relax_nmax 3 + +#Parameters (5.LCAO) +basis_type lcao +gamma_only 1 + +#Parameters (6.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (7.Charge Mixing) +mixing_type pulay +mixing_beta 0.4 + +#Parameters (14.exx) +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 3 diff --git a/tests/integrate/385_NO_GO_RE_S1_HSE/KPT b/tests/integrate/385_NO_GO_RE_S1_HSE/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/integrate/385_NO_GO_RE_S1_HSE/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/385_NO_GO_RE_S1_HSE/STRU b/tests/integrate/385_NO_GO_RE_S1_HSE/STRU new file mode 100644 index 0000000000..620a7800ca --- /dev/null +++ b/tests/integrate/385_NO_GO_RE_S1_HSE/STRU @@ -0,0 +1,32 @@ +ATOMIC_SPECIES +H 1.000 H_ONCV_PBE-1.0.upf +O 1.000 O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + + +LATTICE_CONSTANT +1.8897259886 + +LATTICE_VECTORS +10 0 0 +0 10 0 +0 0 10 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) + +H +0.0 +2 +0.9793 0.0422 0 1 1 1 +-0.2866 0.9373 0 1 1 1 + + +O +0.0 +1 +0 0 0 1 1 1 + diff --git a/tests/integrate/385_NO_GO_RE_S1_HSE/jd b/tests/integrate/385_NO_GO_RE_S1_HSE/jd new file mode 100644 index 0000000000..bb152fdad8 --- /dev/null +++ b/tests/integrate/385_NO_GO_RE_S1_HSE/jd @@ -0,0 +1 @@ +HSE calculation on H2O, gamma only, relax \ No newline at end of file diff --git a/tests/integrate/385_NO_GO_RE_S1_HSE/result.ref b/tests/integrate/385_NO_GO_RE_S1_HSE/result.ref new file mode 100644 index 0000000000..768255a651 --- /dev/null +++ b/tests/integrate/385_NO_GO_RE_S1_HSE/result.ref @@ -0,0 +1,3 @@ +etotref -396.1732502999531 +etotperatomref -132.0577501000 +totaltimeref 20.967 diff --git a/tests/integrate/386_NO_GO_MD_S1_HSE/INPUT b/tests/integrate/386_NO_GO_MD_S1_HSE/INPUT new file mode 100644 index 0000000000..82ce110b14 --- /dev/null +++ b/tests/integrate/386_NO_GO_MD_S1_HSE/INPUT @@ -0,0 +1,41 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation md +ntype 2 +symmetry -1 +nspin 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.PW) +ecutwfc 20 +scf_thr 1e-3 + +#Parameters (4.Relaxation) +scf_nmax 100 + +#Parameters (5.LCAO) +basis_type lcao +gamma_only 1 + +#Parameters (6.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (7.Charge Mixing) +mixing_type pulay +mixing_beta 0.4 + +#Parameters (9.Molecular dynamics) +md_type nve +md_nstep 3 +md_dt 1 +md_tfirst 300 + +#Parameters (14.exx) +dft_functional hse +exx_pca_threshold 1E-1 +exx_ccp_rmesh_times 1 +exx_separate_loop 1 +exx_hybrid_step 3 diff --git a/tests/integrate/386_NO_GO_MD_S1_HSE/KPT b/tests/integrate/386_NO_GO_MD_S1_HSE/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/integrate/386_NO_GO_MD_S1_HSE/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/386_NO_GO_MD_S1_HSE/STRU b/tests/integrate/386_NO_GO_MD_S1_HSE/STRU new file mode 100644 index 0000000000..53a84c3e67 --- /dev/null +++ b/tests/integrate/386_NO_GO_MD_S1_HSE/STRU @@ -0,0 +1,32 @@ +ATOMIC_SPECIES +H 1.000 H_ONCV_PBE-1.0.upf +O 1.000 O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + + +LATTICE_CONSTANT +1.8897259886 + +LATTICE_VECTORS +10 0 0 +0 10 0 +0 0 10 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) + +H +0.0 +2 +0.9793 0.0422 0 1 1 1 +-0.2866 0.9373 0 1 1 1 + + +O +0.0 +1 +0 0 0 1 1 1 + diff --git a/tests/integrate/386_NO_GO_MD_S1_HSE/jd b/tests/integrate/386_NO_GO_MD_S1_HSE/jd new file mode 100644 index 0000000000..edd09e8c48 --- /dev/null +++ b/tests/integrate/386_NO_GO_MD_S1_HSE/jd @@ -0,0 +1 @@ +HSE calculation on H2O, gamma only, md \ No newline at end of file diff --git a/tests/integrate/386_NO_GO_MD_S1_HSE/result.ref b/tests/integrate/386_NO_GO_MD_S1_HSE/result.ref new file mode 100644 index 0000000000..2a09db77c2 --- /dev/null +++ b/tests/integrate/386_NO_GO_MD_S1_HSE/result.ref @@ -0,0 +1,3 @@ +etotref -483.273919959163 +etotperatomref -161.0913066531 +totaltimeref 19.288 diff --git a/tests/integrate/CASES b/tests/integrate/CASES index 785da4d531..f9383783f7 100644 --- a/tests/integrate/CASES +++ b/tests/integrate/CASES @@ -159,7 +159,10 @@ 260_NO_15_PK_PU_AF 270_NO_MD_1O 270_NO_MD_2O -#281_NO_KP_HSE +281_NO_KP_HSE +282_NO_KP_HSE_complex +283_NO_KP_HF +284_NO_KP_PBE0 #282_NO_RPA 283_NO_restart 284_NO_KP_symmetry @@ -188,7 +191,12 @@ 320_NO_GO_MD_NVT 345_NO_GO_BS 360_NO_15_GO_PU_AF -#381_NO_GO_HSE +381_NO_GO_S1_HSE +382_NO_GO_S2_HSE +383_NO_GO_SO_HSE +384_NO_GO_S1_HSE_loop0_PU +385_NO_GO_RE_S1_HSE +386_NO_GO_MD_S1_HSE #401_NP_KP_sp #401_NP_KP_spd #501_NO_neighboring_GaAs512