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Tests: Rename some matchers

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Ole Schütt 2025-03-08 11:00:05 +01:00 • committed by Ole Schütt
parent d37122f793
commit 53d5369bef
159 changed files with 1681 additions and 1631 deletions
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44
tests/DFTB/regtest-nonscc/TEST_FILES.toml
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@ -1,30 +1,30 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"ch2o-1.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.82072731467941}]
"ch2o-2.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.82159061359821}]
"ch2o-3.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.81373413468792}]
"ch2o-r.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.81373413468792}]
"h2-1.inp" = [{matcher="M001", tol=1.0E-14, ref=-0.70875565358819}]
"h2-2.inp" = [{matcher="M001", tol=1.0E-14, ref=-0.70875565358819}]
"h2-3.inp" = [{matcher="M001", tol=1.0E-14, ref=-0.70875565358819}]
"h2-4.inp" = [{matcher="M001", tol=3e-14, ref=-0.71042952969308004}]
"h2o-32_1.inp" = [{matcher="M001", tol=6e-13, ref=-131.08636939008761}]
"h2o-32_2.inp" = [{matcher="M001", tol=4e-13, ref=-131.07999691054360}]
"h2o-32_3.inp" = [{matcher="M001", tol=9e-14, ref=-131.07520911566399}]
"h2o-32_4.inp" = [{matcher="M001", tol=2e-13, ref=-131.07520911521166}]
"MoS.inp" = [{matcher="M001", tol=1.0E-14, ref=-2.99616182900092}]
"n2.inp" = [{matcher="M001", tol=1.0E-14, ref=-4.86560729574766}]
"s2.inp" = [{matcher="M001", tol=1.0E-14, ref=-4.83731808711857}]
"ch2o-1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.82072731467941}]
"ch2o-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.82159061359821}]
"ch2o-3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.81373413468792}]
"ch2o-r.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.81373413468792}]
"h2-1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-0.70875565358819}]
"h2-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-0.70875565358819}]
"h2-3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-0.70875565358819}]
"h2-4.inp" = [{matcher="E_total", tol=3e-14, ref=-0.71042952969308004}]
"h2o-32_1.inp" = [{matcher="E_total", tol=6e-13, ref=-131.08636939008761}]
"h2o-32_2.inp" = [{matcher="E_total", tol=4e-13, ref=-131.07999691054360}]
"h2o-32_3.inp" = [{matcher="E_total", tol=9e-14, ref=-131.07520911566399}]
"h2o-32_4.inp" = [{matcher="E_total", tol=2e-13, ref=-131.07520911521166}]
"MoS.inp" = [{matcher="E_total", tol=1.0E-14, ref=-2.99616182900092}]
"n2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-4.86560729574766}]
"s2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-4.83731808711857}]
# atomic properties
"ch2o_atprop.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.81281420275335}]
"MoS_atprop.inp" = [{matcher="M001", tol=1.0E-14, ref=-2.99616182900092}]
"h2o-32_atprop.inp" = [{matcher="M001", tol=6e-13, ref=-131.08636939008761}]
"ch2o_atprop.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.81281420275335}]
"MoS_atprop.inp" = [{matcher="E_total", tol=1.0E-14, ref=-2.99616182900092}]
"h2o-32_atprop.inp" = [{matcher="E_total", tol=6e-13, ref=-131.08636939008761}]
#
"co2_1.inp" = [{matcher="M001", tol=1.0E-14, ref=-8.55586246566686}]
"co2_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-8.55586246566686}]
"co2_3.inp" = [{matcher="M001", tol=1.0E-14, ref=-8.55586246566686}]
"co2_1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-8.55586246566686}]
"co2_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-8.55586246566686}]
"co2_3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-8.55586246566686}]
#
"si_kp1.inp" = [{matcher="M001", tol=1.0E-13, ref=-10.06358203475393}]
"si_kp1.inp" = [{matcher="E_total", tol=1.0E-13, ref=-10.06358203475393}]
"si_kp2.inp" = []
#EOF

12
tests/DFTB/regtest-scc-2/TEST_FILES.toml
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@ -1,10 +1,10 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"base1.inp" = [{matcher="M001", tol=5e-12, ref=-4.08612338013299}]
"base2.inp" = [{matcher="M001", tol=5e-12, ref=-4.08612338013299}]
"base3.inp" = [{matcher="M001", tol=5e-12, ref=-4.08520460432732}]
"str1.inp" = [{matcher="M001", tol=5e-12, ref=-4.08612900850098}]
"str2.inp" = [{matcher="M001", tol=5e-12, ref=-32.67545045484238}]
"str3.inp" = [{matcher="M001", tol=5e-12, ref=-4.08521609759106}]
"base1.inp" = [{matcher="E_total", tol=5e-12, ref=-4.08612338013299}]
"base2.inp" = [{matcher="E_total", tol=5e-12, ref=-4.08612338013299}]
"base3.inp" = [{matcher="E_total", tol=5e-12, ref=-4.08520460432732}]
"str1.inp" = [{matcher="E_total", tol=5e-12, ref=-4.08612900850098}]
"str2.inp" = [{matcher="E_total", tol=5e-12, ref=-32.67545045484238}]
"str3.inp" = [{matcher="E_total", tol=5e-12, ref=-4.08521609759106}]
#EOF

84
tests/DFTB/regtest-scc/TEST_FILES.toml
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@ -1,58 +1,58 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"ch2o-1.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.76250962732554}]
"ch2o-1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.76250962732554}]
# not yet implemented
# isolated system..
"ch2o-2.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75087368892706}]
"ch2o-3.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75463060809440}]
"H+.inp" = [{matcher="M001", tol=1.0E-14, ref=0.23499952945092}]
"ch2o-4.inp" = [{matcher="M001", tol=3e-14, ref=-5.75087369849484}]
"ch2o-5.inp" = [{matcher="M001", tol=6e-14, ref=-5.75463063389089}]
"ch2o.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75087391751536}]
"ch2o-r.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75087391754637}]
"ch2o-p.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75087391754637}]
"co.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.04980895105760}]
"h2o-1.inp" = [{matcher="M001", tol=4e-09, ref=-130.55701170331295}]
"h2o-2.inp" = [{matcher="M001", tol=3e-09, ref=-130.54671457542995}]
"h2o-3.inp" = [{matcher="M001", tol=1e-08, ref=-130.53135429262704}]
"h2o-4.inp" = [{matcher="M001", tol=3e-09, ref=-130.55701202522684}]
"h2o.inp" = [{matcher="M001", tol=4e-09, ref=-130.41378146312945}]
"h2o_hb_corr.inp" = [{matcher="M001", tol=1.0E-14, ref=-12.22019537999129}]
"ch2o-ot1.inp" = [{matcher="M001", tol=2e-14, ref=-5.7581776065727297}]
"ch2o-ot2.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.60300975790435}]
"ch2o-ot3.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.74238713882779}]
"ch2o-ot4.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.71482283252281}]
"ch2o-ot6.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.72519022607777}]
"ch2o-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087368892706}]
"ch2o-3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75463060809440}]
"H+.inp" = [{matcher="E_total", tol=1.0E-14, ref=0.23499952945092}]
"ch2o-4.inp" = [{matcher="E_total", tol=3e-14, ref=-5.75087369849484}]
"ch2o-5.inp" = [{matcher="E_total", tol=6e-14, ref=-5.75463063389089}]
"ch2o.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087391751536}]
"ch2o-r.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087391754637}]
"ch2o-p.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087391754637}]
"co.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.04980895105760}]
"h2o-1.inp" = [{matcher="E_total", tol=4e-09, ref=-130.55701170331295}]
"h2o-2.inp" = [{matcher="E_total", tol=3e-09, ref=-130.54671457542995}]
"h2o-3.inp" = [{matcher="E_total", tol=1e-08, ref=-130.53135429262704}]
"h2o-4.inp" = [{matcher="E_total", tol=3e-09, ref=-130.55701202522684}]
"h2o.inp" = [{matcher="E_total", tol=4e-09, ref=-130.41378146312945}]
"h2o_hb_corr.inp" = [{matcher="E_total", tol=1.0E-14, ref=-12.22019537999129}]
"ch2o-ot1.inp" = [{matcher="E_total", tol=2e-14, ref=-5.7581776065727297}]
"ch2o-ot2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.60300975790435}]
"ch2o-ot3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.74238713882779}]
"ch2o-ot4.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.71482283252281}]
"ch2o-ot6.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.72519022607777}]
# bug fix for neighborlists
"h2o-5.inp" = [{matcher="M001", tol=4e-09, ref=-130.55701170331295}]
"h2o-5.inp" = [{matcher="E_total", tol=4e-09, ref=-130.55701170331295}]
# first check for LSD
"test-lsd.inp" = [{matcher="M001", tol=4e-14, ref=-5.75878702495205}]
"test-lsd.inp" = [{matcher="E_total", tol=4e-14, ref=-5.75878702495205}]
# atomic properties
"fa_atprop.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75463073188988}]
"fa2_atprop.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75087391754637}]
"h2o_atprop.inp" = [{matcher="M001", tol=5e-09, ref=-130.55609410509899}]
"fa_atprop.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75463073188988}]
"fa2_atprop.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087391754637}]
"h2o_atprop.inp" = [{matcher="E_total", tol=5e-09, ref=-130.55609410509899}]
# MD properties
"h2o_md.inp" = [{matcher="M001", tol=5e-09, ref=-130.43511524831297}]
"h2o_md.inp" = [{matcher="E_total", tol=5e-09, ref=-130.43511524831297}]
# Ehrenfest and RTP
"h2o_emd.inp" = [{matcher="M001", tol=1.0E-11, ref=-4.06522754240490}]
"h2o_rtp.inp" = [{matcher="M001", tol=1.0E-14, ref=-4.06552855730937}]
"c2h2_emd_mix.inp" = [{matcher="M001", tol=5e-11, ref=-3.91584441819893}]
"h2o_emd.inp" = [{matcher="E_total", tol=1.0E-11, ref=-4.06522754240490}]
"h2o_rtp.inp" = [{matcher="E_total", tol=1.0E-14, ref=-4.06552855730937}]
"c2h2_emd_mix.inp" = [{matcher="E_total", tol=5e-11, ref=-3.91584441819893}]
# HB correction parameter
"h2o_hb_corr_1.inp" = [{matcher="M001", tol=1.0E-14, ref=-12.22019537999129}]
"h2o_hb_corr_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-12.22963138587384}]
"h2o_hb_corr_1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-12.22019537999129}]
"h2o_hb_corr_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-12.22963138587384}]
# Dispersion
"h2o_disp1.inp" = [{matcher="M001", tol=4e-09, ref=-130.41378146312945}]
"h2o_disp2.inp" = [{matcher="M001", tol=4e-09, ref=-130.75835628011220}]
"h2o_disp3.inp" = [{matcher="M001", tol=3e-09, ref=-130.76542980403056}]
"h2o_disp1.inp" = [{matcher="E_total", tol=4e-09, ref=-130.41378146312945}]
"h2o_disp2.inp" = [{matcher="E_total", tol=4e-09, ref=-130.75835628011220}]
"h2o_disp3.inp" = [{matcher="E_total", tol=3e-09, ref=-130.76542980403056}]
# DFTB3
"h2o-6.inp" = [{matcher="M001", tol=4e-09, ref=-131.25337238175840}]
"h2o-7.inp" = [{matcher="M001", tol=2e-08, ref=-131.26536755467674}]
"h2o-6.inp" = [{matcher="E_total", tol=4e-09, ref=-131.25337238175840}]
"h2o-7.inp" = [{matcher="E_total", tol=2e-08, ref=-131.26536755467674}]
# Properties stress
"h2o-atprop1.inp" = [{matcher="M001", tol=4e-09, ref=-130.77763673429416}]
"h2o-atprop2.inp" = [{matcher="M001", tol=2e-08, ref=-131.68099550861825}]
"h2o-atprop3.inp" = [{matcher="M001", tol=2e-08, ref=-131.33465894123017}]
"h2o-atprop1.inp" = [{matcher="E_total", tol=4e-09, ref=-130.77763673429416}]
"h2o-atprop2.inp" = [{matcher="E_total", tol=2e-08, ref=-131.68099550861825}]
"h2o-atprop3.inp" = [{matcher="E_total", tol=2e-08, ref=-131.33465894123017}]
#
"c_kp1.inp" = [{matcher="M001", tol=1.0E-14, ref=-13.76936385283589}]
"c_kp2.inp" = [{matcher="M001", tol=7e-14, ref=-13.76786045921772}]
"c_kp1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.76936385283589}]
"c_kp2.inp" = [{matcher="E_total", tol=7e-14, ref=-13.76786045921772}]
#EOF

8
tests/DFTB/regtest-vdw/TEST_FILES.toml
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@ -1,8 +1,8 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"tb_uff.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.75463073188988}]
"tb_d3.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.76288772623661}]
"tb_d3bj.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.76508211988679}]
"tb_d2.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.85163052938608}]
"tb_uff.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75463073188988}]
"tb_d3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.76288772623661}]
"tb_d3bj.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.76508211988679}]
"tb_d2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.85163052938608}]
#EOF

2
tests/MC/regtest/TEST_FILES.toml
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@ -45,6 +45,6 @@
"hmc.inp" = [{matcher="M006", tol=1.0E-14, ref=-2.49775342}]
# Cluster moves
"MC_QS_cluster.inp" = [{matcher="M001", tol=1.0E-10, ref=-123.507143733373496}]
"MC_QS_cluster.inp" = [{matcher="E_total", tol=1.0E-10, ref=-123.507143733373496}]
#EOF

30
tests/QMMM/QS/regtest-1/TEST_FILES.toml
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@ -4,20 +4,20 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM
"Ar-qmmm.inp" = [{matcher="M001", tol=3e-11, ref=-5.23877205327694}]
"H2O-qmmm-gauss-1.inp" = [{matcher="M001", tol=2e-13, ref=-16.55275159465312}]
"H2O-qmmm-gauss-2.inp" = [{matcher="M001", tol=2e-13, ref=-16.86188849951898}]
"H2O-qmmm-gauss-3.inp" = [{matcher="M001", tol=3e-13, ref=-16.83342020737120}]
"Ar-qmmm.inp" = [{matcher="E_total", tol=3e-11, ref=-5.23877205327694}]
"H2O-qmmm-gauss-1.inp" = [{matcher="E_total", tol=2e-13, ref=-16.55275159465312}]
"H2O-qmmm-gauss-2.inp" = [{matcher="E_total", tol=2e-13, ref=-16.86188849951898}]
"H2O-qmmm-gauss-3.inp" = [{matcher="E_total", tol=3e-13, ref=-16.83342020737120}]
"H2O-qmmm-gauss-4.inp" = [{matcher="M007", tol=1.0E-14, ref=-16.8201504947}]
"H2O-qmmm-gauss-5.inp" = [{matcher="M001", tol=2e-13, ref=-16.86188849951898}]
"H2O-qmmm-gauss-6.inp" = [{matcher="M001", tol=3e-13, ref=-16.78375982393304}]
"H2O-qmmm-gauss-7.inp" = [{matcher="M001", tol=2e-13, ref=-16.89896479548539}]
"H2O-qmmm-gauss-8.inp" = [{matcher="M001", tol=2e-13, ref=-16.87501328403041}]
"H2O-qmmm-gauss-9.inp" = [{matcher="M001", tol=2e-13, ref=-16.69361998788292}]
"H2O-qmmm-gauss-10.inp" = [{matcher="M001", tol=2e-13, ref=-16.76034008277382}]
"H2O-qmmm-gauss-5.inp" = [{matcher="E_total", tol=2e-13, ref=-16.86188849951898}]
"H2O-qmmm-gauss-6.inp" = [{matcher="E_total", tol=3e-13, ref=-16.78375982393304}]
"H2O-qmmm-gauss-7.inp" = [{matcher="E_total", tol=2e-13, ref=-16.89896479548539}]
"H2O-qmmm-gauss-8.inp" = [{matcher="E_total", tol=2e-13, ref=-16.87501328403041}]
"H2O-qmmm-gauss-9.inp" = [{matcher="E_total", tol=2e-13, ref=-16.69361998788292}]
"H2O-qmmm-gauss-10.inp" = [{matcher="E_total", tol=2e-13, ref=-16.76034008277382}]
"H2O-qmmm-gauss-11.inp" = [{matcher="M007", tol=1.0E-14, ref=-16.5977721447}]
"H2O-qmmm-gauss-12.inp" = [{matcher="M001", tol=3e-13, ref=-16.85836829399367}]
"H2O-qmmm-gauss-13.inp" = [{matcher="M001", tol=9e-13, ref=-16.67363982385439}]
"H2O-qmmm-gauss-12.inp" = [{matcher="E_total", tol=3e-13, ref=-16.85836829399367}]
"H2O-qmmm-gauss-13.inp" = [{matcher="E_total", tol=9e-13, ref=-16.67363982385439}]
"H2O-qmmm-none-1.inp" = [{matcher="M007", tol=1.0E-14, ref=-16.8984814276}]
"H2O-qmmm-gauss-14.inp" = [{matcher="M007", tol=1.0E-14, ref=-17.1808434448}]
"H2O-qmmm-gauss-15.inp" = [{matcher="M007", tol=6e-12, ref=-17.1591059585}]
@ -25,7 +25,7 @@
"H2O-qmmm-gauss-17.inp" = [{matcher="M007", tol=1.0E-14, ref=-17.1808263887}]
"H2O-qmmm-gauss-18.inp" = [{matcher="M007", tol=6e-12, ref=-17.4328106395}]
"H2O-qmmm-gauss-19.inp" = [{matcher="M007", tol=6e-12, ref=-17.4328106395}]
"H2O-qmmm-none-force-mixing-1.inp" = [{matcher="M001", tol=6e-13, ref=-33.47241414134874}]
"H2O-qmmm-gauss-force-mixing-1.inp" = [{matcher="M001", tol=7e-13, ref=-50.19552620361094}]
"H2O-qmmm-noelectrostatics.inp" = [{matcher="M001", tol=2e-13, ref=-16.86180642492571}]
"H2O-qmmm-none-force-mixing-1.inp" = [{matcher="E_total", tol=6e-13, ref=-33.47241414134874}]
"H2O-qmmm-gauss-force-mixing-1.inp" = [{matcher="E_total", tol=7e-13, ref=-50.19552620361094}]
"H2O-qmmm-noelectrostatics.inp" = [{matcher="E_total", tol=2e-13, ref=-16.86180642492571}]
#EOF

34
tests/QMMM/QS/regtest-2-erf/TEST_FILES.toml
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@ -4,21 +4,21 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#GEEP library
"H2O-qmmm-gauss-14-geep-2.inp" = [{matcher="M001", tol=2e-12, ref=-12.90417644796692}]
"H2O-qmmm-gauss-14-geep-3.inp" = [{matcher="M001", tol=2e-12, ref=-12.90712061196071}]
"H2O-qmmm-gauss-14-geep-4.inp" = [{matcher="M001", tol=2e-12, ref=-12.90733560862245}]
"H2O-qmmm-gauss-14-geep-5.inp" = [{matcher="M001", tol=8e-13, ref=-12.92642686633922}]
"H2O-qmmm-gauss-14-geep-6.inp" = [{matcher="M001", tol=1e-12, ref=-12.922306022304049}]
"H2O-qmmm-gauss-14-geep-7.inp" = [{matcher="M001", tol=1e-12, ref=-12.91849696653665}]
"H2O-qmmm-gauss-14-geep-8.inp" = [{matcher="M001", tol=2e-12, ref=-12.91621682584684}]
"H2O-qmmm-gauss-14-geep-9.inp" = [{matcher="M001", tol=2e-12, ref=-12.914371661785999}]
"H2O-qmmm-gauss-14-geep-10.inp" = [{matcher="M001", tol=2e-12, ref=-12.91328069126081}]
"H2O-qmmm-gauss-14-geep-11.inp" = [{matcher="M001", tol=2e-12, ref=-12.91297474165067}]
"H2O-qmmm-gauss-14-geep-12.inp" = [{matcher="M001", tol=2e-12, ref=-12.91332340555361}]
"H2O-qmmm-gauss-14-geep-13.inp" = [{matcher="M001", tol=2e-12, ref=-12.91325023093564}]
"H2O-qmmm-gauss-14-geep-14.inp" = [{matcher="M001", tol=2e-12, ref=-12.91299456139047}]
"H2O-qmmm-gauss-14-geep-15.inp" = [{matcher="M001", tol=2e-12, ref=-12.91325018773841}]
"H2O-qmmm-gauss-14-geep-16.inp" = [{matcher="M001", tol=2e-12, ref=-12.91325925146546}]
"H2O-qmmm-gauss-14-geep-17.inp" = [{matcher="M001", tol=2e-12, ref=-12.913367183821659}]
"H2O-qmmm-gauss-14-geep-18.inp" = [{matcher="M001", tol=2e-12, ref=-12.9133675363151}]
"H2O-qmmm-gauss-14-geep-2.inp" = [{matcher="E_total", tol=2e-12, ref=-12.90417644796692}]
"H2O-qmmm-gauss-14-geep-3.inp" = [{matcher="E_total", tol=2e-12, ref=-12.90712061196071}]
"H2O-qmmm-gauss-14-geep-4.inp" = [{matcher="E_total", tol=2e-12, ref=-12.90733560862245}]
"H2O-qmmm-gauss-14-geep-5.inp" = [{matcher="E_total", tol=8e-13, ref=-12.92642686633922}]
"H2O-qmmm-gauss-14-geep-6.inp" = [{matcher="E_total", tol=1e-12, ref=-12.922306022304049}]
"H2O-qmmm-gauss-14-geep-7.inp" = [{matcher="E_total", tol=1e-12, ref=-12.91849696653665}]
"H2O-qmmm-gauss-14-geep-8.inp" = [{matcher="E_total", tol=2e-12, ref=-12.91621682584684}]
"H2O-qmmm-gauss-14-geep-9.inp" = [{matcher="E_total", tol=2e-12, ref=-12.914371661785999}]
"H2O-qmmm-gauss-14-geep-10.inp" = [{matcher="E_total", tol=2e-12, ref=-12.91328069126081}]
"H2O-qmmm-gauss-14-geep-11.inp" = [{matcher="E_total", tol=2e-12, ref=-12.91297474165067}]
"H2O-qmmm-gauss-14-geep-12.inp" = [{matcher="E_total", tol=2e-12, ref=-12.91332340555361}]
"H2O-qmmm-gauss-14-geep-13.inp" = [{matcher="E_total", tol=2e-12, ref=-12.91325023093564}]
"H2O-qmmm-gauss-14-geep-14.inp" = [{matcher="E_total", tol=2e-12, ref=-12.91299456139047}]
"H2O-qmmm-gauss-14-geep-15.inp" = [{matcher="E_total", tol=2e-12, ref=-12.91325018773841}]
"H2O-qmmm-gauss-14-geep-16.inp" = [{matcher="E_total", tol=2e-12, ref=-12.91325925146546}]
"H2O-qmmm-gauss-14-geep-17.inp" = [{matcher="E_total", tol=2e-12, ref=-12.913367183821659}]
"H2O-qmmm-gauss-14-geep-18.inp" = [{matcher="E_total", tol=2e-12, ref=-12.9133675363151}]
#EOF

34
tests/QMMM/QS/regtest-2-swave/TEST_FILES.toml
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@ -4,21 +4,21 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#GEEP library for S-WAVE expansion
"H2O-qmmm-gauss-14-geep-2.inp" = [{matcher="M001", tol=2e-12, ref=-12.90734521130708}]
"H2O-qmmm-gauss-14-geep-3.inp" = [{matcher="M001", tol=2e-12, ref=-12.912834083299121}]
"H2O-qmmm-gauss-14-geep-4.inp" = [{matcher="M001", tol=2e-12, ref=-12.91058208430419}]
"H2O-qmmm-gauss-14-geep-5.inp" = [{matcher="M001", tol=4e-13, ref=-12.94682754743678}]
"H2O-qmmm-gauss-14-geep-6.inp" = [{matcher="M001", tol=1e-12, ref=-12.92452860733718}]
"H2O-qmmm-gauss-14-geep-7.inp" = [{matcher="M001", tol=1e-12, ref=-12.92123918724425}]
"H2O-qmmm-gauss-14-geep-8.inp" = [{matcher="M001", tol=2e-12, ref=-12.91960951301941}]
"H2O-qmmm-gauss-14-geep-9.inp" = [{matcher="M001", tol=2e-12, ref=-12.91867786991166}]
"H2O-qmmm-gauss-14-geep-10.inp" = [{matcher="M001", tol=1e-12, ref=-12.91834967974590}]
"H2O-qmmm-gauss-14-geep-11.inp" = [{matcher="M001", tol=1e-12, ref=-12.91820135888607}]
"H2O-qmmm-gauss-14-geep-12.inp" = [{matcher="M001", tol=1e-12, ref=-12.9184714476065}]
"H2O-qmmm-gauss-14-geep-13.inp" = [{matcher="M001", tol=1e-12, ref=-12.91841635717047}]
"H2O-qmmm-gauss-14-geep-14.inp" = [{matcher="M001", tol=1e-12, ref=-12.91812153532482}]
"H2O-qmmm-gauss-14-geep-15.inp" = [{matcher="M001", tol=1e-12, ref=-12.91839103491836}]
"H2O-qmmm-gauss-14-geep-16.inp" = [{matcher="M001", tol=1e-12, ref=-12.91855954617379}]
"H2O-qmmm-gauss-14-geep-17.inp" = [{matcher="M001", tol=1e-12, ref=-12.91861259602525}]
"H2O-qmmm-gauss-14-geep-18.inp" = [{matcher="M001", tol=1e-12, ref=-12.91839462799581}]
"H2O-qmmm-gauss-14-geep-2.inp" = [{matcher="E_total", tol=2e-12, ref=-12.90734521130708}]
"H2O-qmmm-gauss-14-geep-3.inp" = [{matcher="E_total", tol=2e-12, ref=-12.912834083299121}]
"H2O-qmmm-gauss-14-geep-4.inp" = [{matcher="E_total", tol=2e-12, ref=-12.91058208430419}]
"H2O-qmmm-gauss-14-geep-5.inp" = [{matcher="E_total", tol=4e-13, ref=-12.94682754743678}]
"H2O-qmmm-gauss-14-geep-6.inp" = [{matcher="E_total", tol=1e-12, ref=-12.92452860733718}]
"H2O-qmmm-gauss-14-geep-7.inp" = [{matcher="E_total", tol=1e-12, ref=-12.92123918724425}]
"H2O-qmmm-gauss-14-geep-8.inp" = [{matcher="E_total", tol=2e-12, ref=-12.91960951301941}]
"H2O-qmmm-gauss-14-geep-9.inp" = [{matcher="E_total", tol=2e-12, ref=-12.91867786991166}]
"H2O-qmmm-gauss-14-geep-10.inp" = [{matcher="E_total", tol=1e-12, ref=-12.91834967974590}]
"H2O-qmmm-gauss-14-geep-11.inp" = [{matcher="E_total", tol=1e-12, ref=-12.91820135888607}]
"H2O-qmmm-gauss-14-geep-12.inp" = [{matcher="E_total", tol=1e-12, ref=-12.9184714476065}]
"H2O-qmmm-gauss-14-geep-13.inp" = [{matcher="E_total", tol=1e-12, ref=-12.91841635717047}]
"H2O-qmmm-gauss-14-geep-14.inp" = [{matcher="E_total", tol=1e-12, ref=-12.91812153532482}]
"H2O-qmmm-gauss-14-geep-15.inp" = [{matcher="E_total", tol=1e-12, ref=-12.91839103491836}]
"H2O-qmmm-gauss-14-geep-16.inp" = [{matcher="E_total", tol=1e-12, ref=-12.91855954617379}]
"H2O-qmmm-gauss-14-geep-17.inp" = [{matcher="E_total", tol=1e-12, ref=-12.91861259602525}]
"H2O-qmmm-gauss-14-geep-18.inp" = [{matcher="E_total", tol=1e-12, ref=-12.91839462799581}]
#EOF

26
tests/QMMM/QS/regtest-3/TEST_FILES.toml
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@ -4,27 +4,27 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM links
"C4H10-qmmm-gauss-0.inp" = [{matcher="M001", tol=5e-14, ref=-27.99541166137045}]
"C4H10-qmmm-gauss-1.inp" = [{matcher="M001", tol=5e-14, ref=-27.99615935897715}]
"C4H10-qmmm-gauss-0.inp" = [{matcher="E_total", tol=5e-14, ref=-27.99541166137045}]
"C4H10-qmmm-gauss-1.inp" = [{matcher="E_total", tol=5e-14, ref=-27.99615935897715}]
"C4H10-qmmm-gauss-2.inp" = [{matcher="M007", tol=1.0E-14, ref=-14.5644203760}]
"C4H10-qmmm-gauss-3.inp" = [{matcher="M001", tol=2e-13, ref=-16.28646466174783}]
"C4H10-qmmm-gauss-4.inp" = [{matcher="M001", tol=2e-13, ref=-14.20640099562936}]
"C4H10-qmmm-gauss-5.inp" = [{matcher="M001", tol=2e-13, ref=-14.28544754084353}]
"C4H10-qmmm-gauss-6.inp" = [{matcher="M001", tol=2E-13, ref=-14.31222248410887}]
"C4H10-qmmm-gauss-7.inp" = [{matcher="M001", tol=2e-13, ref=-14.81644226181260}]
"C4H10-qmmm-gauss-3.inp" = [{matcher="E_total", tol=2e-13, ref=-16.28646466174783}]
"C4H10-qmmm-gauss-4.inp" = [{matcher="E_total", tol=2e-13, ref=-14.20640099562936}]
"C4H10-qmmm-gauss-5.inp" = [{matcher="E_total", tol=2e-13, ref=-14.28544754084353}]
"C4H10-qmmm-gauss-6.inp" = [{matcher="E_total", tol=2E-13, ref=-14.31222248410887}]
"C4H10-qmmm-gauss-7.inp" = [{matcher="E_total", tol=2e-13, ref=-14.81644226181260}]
"C4H10-qmmm-gauss-9.inp" = [{matcher="M007", tol=1.0E-14, ref=-14.5593809076}]
"C4H10-qmmm-gauss-10.inp" = [{matcher="M007", tol=2e-12, ref=-58.7819435511}]
"C4H10-qmmm-gauss-11.inp" = [{matcher="M007", tol=1.0E-14, ref=-69.4186451942}]
"C11H24-qmmm-gauss-0.inp" = [{matcher="M007", tol=1.0E-14, ref=-27.4305594836}]
"sio2-qmmm-gauss-1.inp" = [{matcher="M001", tol=2e-13, ref=-487.25602648630161}]
"sio2-qmmm-gauss-2.inp" = [{matcher="M001", tol=3e-13, ref=-487.31898448582240}]
"sio2-qmmm-gauss-3.inp" = [{matcher="M001", tol=2e-13, ref=-488.02714102063817}]
"sio2-qmmm-gauss-1.inp" = [{matcher="E_total", tol=2e-13, ref=-487.25602648630161}]
"sio2-qmmm-gauss-2.inp" = [{matcher="E_total", tol=3e-13, ref=-487.31898448582240}]
"sio2-qmmm-gauss-3.inp" = [{matcher="E_total", tol=2e-13, ref=-488.02714102063817}]
"constr.inp" = [{matcher="M007", tol=7e-12, ref=-28.231415141199999}]
# different parallel scheme
"C4H10-qmmm-gauss-12.inp" = [{matcher="M001", tol=2E-13, ref=-14.31222248410887}]
"C4H10-qmmm-gauss-12.inp" = [{matcher="E_total", tol=2E-13, ref=-14.31222248410887}]
# hbonds selective constraints on QM and MM subsystems
"constr_hb_mm.inp" = [{matcher="M001", tol=2e-13, ref=-30.72831524249530}]
"constr_hb_qm.inp" = [{matcher="M001", tol=2e-13, ref=-30.55019251858206}]
"constr_hb_mm.inp" = [{matcher="E_total", tol=2e-13, ref=-30.72831524249530}]
"constr_hb_qm.inp" = [{matcher="E_total", tol=2e-13, ref=-30.55019251858206}]
#constraints
"water_3_dist.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.171314409828E+02}]
#EOF

12
tests/QMMM/QS/regtest-4/TEST_FILES.toml
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@ -4,14 +4,14 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#Periodic calculation
"crys_per_qmmm.inp" = [{matcher="M001", tol=7e-12, ref=-0.08375440741138}]
"crys_per_qmmm_anal.inp" = [{matcher="M001", tol=4e-11, ref=-0.03306937253896}]
"crys_per_qmmm_spln.inp" = [{matcher="M001", tol=4e-11, ref=-0.03306936689191}]
"crys_per_qmmm.inp" = [{matcher="E_total", tol=7e-12, ref=-0.08375440741138}]
"crys_per_qmmm_anal.inp" = [{matcher="E_total", tol=4e-11, ref=-0.03306937253896}]
"crys_per_qmmm_spln.inp" = [{matcher="E_total", tol=4e-11, ref=-0.03306936689191}]
# none calculation + periodic -> switch off periodic
"crys_per_qmmm_none.inp" = [{matcher="M001", tol=7e-12, ref=-0.08375440741161}]
"crys_per_qmmm_none.inp" = [{matcher="E_total", tol=7e-12, ref=-0.08375440741161}]
# check zero of the potential for charged QM systems
"acn-qmmm-re.inp" = [{matcher="M001", tol=1e-12, ref=-14.78512402427952}]
"acn-qmmm-re.inp" = [{matcher="E_total", tol=1e-12, ref=-14.78512402427952}]
# check a qm/mm nasty topology
"acn-conn-1.inp" = [{matcher="M001", tol=4e-09, ref=-291.88277947852032}]
"acn-conn-1.inp" = [{matcher="E_total", tol=4e-09, ref=-291.88277947852032}]
"wat_nacl.inp" = [{matcher="M011", tol=2e-13, ref=-16.691503876246994}]
#EOF

2
tests/QMMM/QS/regtest-cdft/TEST_FILES.toml
View file

@ -2,7 +2,7 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
#
"HeH-water-noconstraint.inp" = [{matcher="M001", tol=2e-11, ref=-2.95332848940723}]
"HeH-water-noconstraint.inp" = [{matcher="E_total", tol=2e-11, ref=-2.95332848940723}]
# The MM part seems to introduce noise that is difficult to account for
# So just running the test successfully is sufficient
"HeH-water-cdft-state-1.inp" = []

4
tests/QMMM/QS/regtest-gapw/TEST_FILES.toml
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@ -4,8 +4,8 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM
"C11H24-qmmmgapwall-gauss-0.inp" = [{matcher="M001", tol=2e-13, ref=-156.88271046728136}]
"C11H24-qmmmgapwall-gauss-0.inp" = [{matcher="E_total", tol=2e-13, ref=-156.88271046728136}]
"C11H24-qmmmgapw-gauss-0.inp" = [{matcher="M007", tol=7e-12, ref=-28.042197352500001}]
"H2O-qmmm-gapw-fdbg.inp" = [{matcher="M001", tol=1e-13, ref=-15.85173442489609}]
"H2O-qmmm-gapw-fdbg.inp" = [{matcher="E_total", tol=1e-13, ref=-15.85173442489609}]
"H2O-qmmm-hfx.inp" = [{matcher="M002", tol=1e-11, ref=-17.6043379384}]
#EOF

10
tests/QMMM/QS/regtest-image/TEST_FILES.toml
View file

@ -4,9 +4,9 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM
"Cu-H2-qmmm-image-1.inp" = [{matcher="M001", tol=4e-12, ref=-1.11673069976103}]
"Cu-H2-qmmm-image-1-gpw.inp" = [{matcher="M001", tol=4e-12, ref=-1.11673069976103}]
"Cu-H2-qmmm-image-2.inp" = [{matcher="M001", tol=4e-12, ref=-1.15440438005054}]
"Cu-H2-qmmm-image-3.inp" = [{matcher="M001", tol=4e-12, ref=-1.11673069976121}]
"Cu-H2-qmmm-image-4.inp" = [{matcher="M001", tol=2e-13, ref=-1.11520145054562}]
"Cu-H2-qmmm-image-1.inp" = [{matcher="E_total", tol=4e-12, ref=-1.11673069976103}]
"Cu-H2-qmmm-image-1-gpw.inp" = [{matcher="E_total", tol=4e-12, ref=-1.11673069976103}]
"Cu-H2-qmmm-image-2.inp" = [{matcher="E_total", tol=4e-12, ref=-1.15440438005054}]
"Cu-H2-qmmm-image-3.inp" = [{matcher="E_total", tol=4e-12, ref=-1.11673069976121}]
"Cu-H2-qmmm-image-4.inp" = [{matcher="E_total", tol=2e-13, ref=-1.11520145054562}]
#EOF

2
tests/QMMM/QS/regtest-lrigpw/TEST_FILES.toml
View file

@ -4,5 +4,5 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM links
"C11H24-qmmm-gauss-0-lrigpw.inp" = [{matcher="M001", tol=6.0E-13, ref=-28.00745026098060}]
"C11H24-qmmm-gauss-0-lrigpw.inp" = [{matcher="E_total", tol=6.0E-13, ref=-28.00745026098060}]
#EOF

16
tests/QMMM/xTB/regtest/TEST_FILES.toml
View file

@ -4,14 +4,14 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM
"wdim_scc.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.77017237051011}]
"wdim_nonscc.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.77017237051011}]
"wdimmc_scc.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.76659939309740}]
"wdimmc_nonscc.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.76659939309740}]
"epc_1.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.77019903377017}]
"epc_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.77017237051011}]
"epc_3.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.77019903377017}]
"epc_4.inp" = [{matcher="M001", tol=1.0E-14, ref=-5.77021119370205}]
"wdim_scc.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.77017237051011}]
"wdim_nonscc.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.77017237051011}]
"wdimmc_scc.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.76659939309740}]
"wdimmc_nonscc.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.76659939309740}]
"epc_1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.77019903377017}]
"epc_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.77017237051011}]
"epc_3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.77019903377017}]
"epc_4.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.77021119370205}]
"fdeb_1.inp" = []
"fdeb_2.inp" = []
"fdeb_3.inp" = []

2
tests/QS/TEST_FILES.toml
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@ -1,5 +1,5 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"C.inp" = [{matcher="M001", tol=7e-12, ref=-5.3386305984555102}]
"C.inp" = [{matcher="E_total", tol=7e-12, ref=-5.3386305984555102}]
#EOF

28
tests/QS/regtest-LnPP2/TEST_FILES.toml
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@ -3,17 +3,17 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"cecl3.inp" = [{matcher="M001", tol=1e-12, ref=-77.31559707496631}]
"prcl3.inp" = [{matcher="M001", tol=1e-12, ref=-78.91224828674710}]
"ndcl3.inp" = [{matcher="M001", tol=1e-12, ref=-79.61092934924595}]
"pmcl3.inp" = [{matcher="M001", tol=1e-12, ref=-79.80305283944482}]
"smcl3.inp" = [{matcher="M001", tol=1e-12, ref=-80.73520444340637}]
"eucl3.inp" = [{matcher="M001", tol=1e-12, ref=-81.46010323237014}]
"gdcl3.inp" = [{matcher="M001", tol=1e-12, ref=-82.08536205402194}]
"tbcl3.inp" = [{matcher="M001", tol=1e-12, ref=-82.73896727355218}]
"dycl3.inp" = [{matcher="M001", tol=1e-12, ref=-83.38393687140470}]
"hocl3.inp" = [{matcher="M001", tol=1e-12, ref=-84.04982298690273}]
"ercl3.inp" = [{matcher="M001", tol=1e-12, ref=-84.72562058356527}]
"tmcl3.inp" = [{matcher="M001", tol=1e-12, ref=-85.00748037087227}]
"ybcl3.inp" = [{matcher="M001", tol=1e-12, ref=-85.87918090026510}]
"lucl3.inp" = [{matcher="M001", tol=1e-12, ref=-86.48488077721177}]
"cecl3.inp" = [{matcher="E_total", tol=1e-12, ref=-77.31559707496631}]
"prcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-78.91224828674710}]
"ndcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-79.61092934924595}]
"pmcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-79.80305283944482}]
"smcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-80.73520444340637}]
"eucl3.inp" = [{matcher="E_total", tol=1e-12, ref=-81.46010323237014}]
"gdcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-82.08536205402194}]
"tbcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-82.73896727355218}]
"dycl3.inp" = [{matcher="E_total", tol=1e-12, ref=-83.38393687140470}]
"hocl3.inp" = [{matcher="E_total", tol=1e-12, ref=-84.04982298690273}]
"ercl3.inp" = [{matcher="E_total", tol=1e-12, ref=-84.72562058356527}]
"tmcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-85.00748037087227}]
"ybcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-85.87918090026510}]
"lucl3.inp" = [{matcher="E_total", tol=1e-12, ref=-86.48488077721177}]

16
tests/QS/regtest-admm-1/TEST_FILES.toml
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@ -1,13 +1,13 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"CH3-BP-MO_DIAG.inp" = [{matcher="M001", tol=1e-13, ref=-7.36936246287967}]
"CH3-BP-MO_NO_DIAG.inp" = [{matcher="M001", tol=1e-13, ref=-7.36936246287966}]
"CH3-BP-NONE.inp" = [{matcher="M001", tol=5e-13, ref=-7.36784986947964}]
"CH3-BP-NONE_OT_OFF.inp" = [{matcher="M001", tol=5e-14, ref=-7.39804794172732}]
"CH3-BP-NO_CORR_GPW.inp" = [{matcher="M001", tol=1e-13, ref=-7.40339636702633}]
"CH3-BP-NO_CORR_GAPW.inp" = [{matcher="M001", tol=5e-13, ref=-38.83705343348557}]
"CH3-BP-MO_DIAG.inp" = [{matcher="E_total", tol=1e-13, ref=-7.36936246287967}]
"CH3-BP-MO_NO_DIAG.inp" = [{matcher="E_total", tol=1e-13, ref=-7.36936246287966}]
"CH3-BP-NONE.inp" = [{matcher="E_total", tol=5e-13, ref=-7.36784986947964}]
"CH3-BP-NONE_OT_OFF.inp" = [{matcher="E_total", tol=5e-14, ref=-7.39804794172732}]
"CH3-BP-NO_CORR_GPW.inp" = [{matcher="E_total", tol=1e-13, ref=-7.40339636702633}]
"CH3-BP-NO_CORR_GAPW.inp" = [{matcher="E_total", tol=5e-13, ref=-38.83705343348557}]
"H2O-admm-emd.inp" = [{matcher="M002", tol=1e-11, ref=-0.167643118299E+02}]
"H2-admm-rtp.inp" = [{matcher="M001", tol=1e-12, ref=-0.76379607928513}]
"H2-admm-rtp_restart.inp" = [{matcher="M001", tol=1e-12, ref=-0.76379608071662}]
"H2-admm-rtp.inp" = [{matcher="E_total", tol=1e-12, ref=-0.76379607928513}]
"H2-admm-rtp_restart.inp" = [{matcher="E_total", tol=1e-12, ref=-0.76379608071662}]
#EOF

14
tests/QS/regtest-admm-2/TEST_FILES.toml
View file

@ -1,8 +1,8 @@
"CH3-BP-CAUCHY_SUBSPACE.inp" = [{matcher="M001", tol=6e-14, ref=-7.36936246287966}]
"CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp" = [{matcher="M001", tol=6e-14, ref=-7.40082080371464}]
"CH3-BP-CAUCHY.inp" = [{matcher="M001", tol=1e-13, ref=-7.36936246287966}]
"CH3-BP-CAUCHY_OT_OFF.inp" = [{matcher="M001", tol=6e-14, ref=-7.40082080371464}]
"CH4-BP-MO_DIAG.inp" = [{matcher="M001", tol=2e-13, ref=-8.07859057522753}]
"CH4-BP-MO_NO_DIAG.inp" = [{matcher="M001", tol=2e-13, ref=-8.07859057522753}]
"CH4-BP-NONE.inp" = [{matcher="M001", tol=2e-13, ref=-8.07630758920436}]
"CH3-BP-CAUCHY_SUBSPACE.inp" = [{matcher="E_total", tol=6e-14, ref=-7.36936246287966}]
"CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp" = [{matcher="E_total", tol=6e-14, ref=-7.40082080371464}]
"CH3-BP-CAUCHY.inp" = [{matcher="E_total", tol=1e-13, ref=-7.36936246287966}]
"CH3-BP-CAUCHY_OT_OFF.inp" = [{matcher="E_total", tol=6e-14, ref=-7.40082080371464}]
"CH4-BP-MO_DIAG.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07859057522753}]
"CH4-BP-MO_NO_DIAG.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07859057522753}]
"CH4-BP-NONE.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07630758920436}]
#EOF

16
tests/QS/regtest-admm-3/TEST_FILES.toml
View file

@ -1,9 +1,9 @@
"CH4-BP-NONE_OT_OFF.inp" = [{matcher="M001", tol=3e-14, ref=-8.07712136198516}]
"CH4-BP-CAUCHY_SUBSPACE.inp" = [{matcher="M001", tol=2e-13, ref=-8.07859057522753}]
"CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp" = [{matcher="M001", tol=3e-14, ref=-8.07921185105874}]
"CH4-BP-CAUCHY.inp" = [{matcher="M001", tol=2e-13, ref=-8.07859057522754}]
"CH4-BP-CAUCHY_OT_OFF.inp" = [{matcher="M001", tol=3e-14, ref=-8.07921185105874}]
"H2+-BLOCKED-PURIFY-OFF.inp" = [{matcher="M001", tol=2e-12, ref=-0.45795647554813002}]
"H2+-BLOCKED-PURIFY-FULL.inp" = [{matcher="M001", tol=2e-07, ref=-0.49529003346435002}]
"admm_dbcsr_thread_dist.inp" = [{matcher="M001", tol=6e-07, ref=-217.925807548683224}]
"CH4-BP-NONE_OT_OFF.inp" = [{matcher="E_total", tol=3e-14, ref=-8.07712136198516}]
"CH4-BP-CAUCHY_SUBSPACE.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07859057522753}]
"CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp" = [{matcher="E_total", tol=3e-14, ref=-8.07921185105874}]
"CH4-BP-CAUCHY.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07859057522754}]
"CH4-BP-CAUCHY_OT_OFF.inp" = [{matcher="E_total", tol=3e-14, ref=-8.07921185105874}]
"H2+-BLOCKED-PURIFY-OFF.inp" = [{matcher="E_total", tol=2e-12, ref=-0.45795647554813002}]
"H2+-BLOCKED-PURIFY-FULL.inp" = [{matcher="E_total", tol=2e-07, ref=-0.49529003346435002}]
"admm_dbcsr_thread_dist.inp" = [{matcher="E_total", tol=6e-07, ref=-217.925807548683224}]
#EOF

14
tests/QS/regtest-admm-4/TEST_FILES.toml
View file

@ -1,8 +1,8 @@
"H2+-BLOCKED-PURIFY-BLOCKED.inp" = [{matcher="M001", tol=2e-12, ref=-0.49553675525916002}]
"2H2O-BLOCKED-PURIFY-OFF.inp" = [{matcher="M001", tol=3e-13, ref=-34.07703448825141}]
"2H2O-BLOCKED-PURIFY-FULL.inp" = [{matcher="M001", tol=3e-13, ref=-34.07711205541384}]
"2H2O-BLOCKED-PURIFY-BLOCKED.inp" = [{matcher="M001", tol=3e-13, ref=-34.07703448825141}]
"MD-1.inp" = [{matcher="M001", tol=2e-10, ref=-8.0907001008828097}]
"MD-2_OT.inp" = [{matcher="M001", tol=1E-10, ref=-8.0881569069021495}]
"MD-2_no_OT.inp" = [{matcher="M001", tol=2e-11, ref=-8.0881759470416394}]
"H2+-BLOCKED-PURIFY-BLOCKED.inp" = [{matcher="E_total", tol=2e-12, ref=-0.49553675525916002}]
"2H2O-BLOCKED-PURIFY-OFF.inp" = [{matcher="E_total", tol=3e-13, ref=-34.07703448825141}]
"2H2O-BLOCKED-PURIFY-FULL.inp" = [{matcher="E_total", tol=3e-13, ref=-34.07711205541384}]
"2H2O-BLOCKED-PURIFY-BLOCKED.inp" = [{matcher="E_total", tol=3e-13, ref=-34.07703448825141}]
"MD-1.inp" = [{matcher="E_total", tol=2e-10, ref=-8.0907001008828097}]
"MD-2_OT.inp" = [{matcher="E_total", tol=1E-10, ref=-8.0881569069021495}]
"MD-2_no_OT.inp" = [{matcher="E_total", tol=2e-11, ref=-8.0881759470416394}]
#EOF

14
tests/QS/regtest-admm-dm/TEST_FILES.toml
View file

@ -1,11 +1,11 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"CH3-BP-McWeeny.inp" = [{matcher="M001", tol=2e-13, ref=-7.36936245523571}]
"CH3-BP-NONE_DM.inp" = [{matcher="M001", tol=5e-13, ref=-7.36784986947964}]
"CH3-BP-NONE_DM_OT_OFF.inp" = [{matcher="M001", tol=5.0E-14, ref=-7.39804787149080}]
"CH4-BP-NONE_DM.inp" = [{matcher="M001", tol=2e-13, ref=-8.07630758920456}]
"CH4-BP-NONE_DM_OT_OFF.inp" = [{matcher="M001", tol=5e-14, ref=-8.07712135364825}]
"2H2O-BLOCKED-NONE_DM.inp" = [{matcher="M001", tol=3e-13, ref=-34.07703448825141}]
"H2+-BLOCKED-NONE_DM.inp" = [{matcher="M001", tol=2e-12, ref=-0.45795647554813002}]
"CH3-BP-McWeeny.inp" = [{matcher="E_total", tol=2e-13, ref=-7.36936245523571}]
"CH3-BP-NONE_DM.inp" = [{matcher="E_total", tol=5e-13, ref=-7.36784986947964}]
"CH3-BP-NONE_DM_OT_OFF.inp" = [{matcher="E_total", tol=5.0E-14, ref=-7.39804787149080}]
"CH4-BP-NONE_DM.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07630758920456}]
"CH4-BP-NONE_DM_OT_OFF.inp" = [{matcher="E_total", tol=5e-14, ref=-8.07712135364825}]
"2H2O-BLOCKED-NONE_DM.inp" = [{matcher="E_total", tol=3e-13, ref=-34.07703448825141}]
"H2+-BLOCKED-NONE_DM.inp" = [{matcher="E_total", tol=2e-12, ref=-0.45795647554813002}]
#EOF

24
tests/QS/regtest-admm-gapw/TEST_FILES.toml
View file

@ -3,20 +3,20 @@
# see regtest/TEST_FILES
# These tests are a representative set of the GPW ADMM tests, but run under GAPW. The results differ
# because of the highly non-convreged nature of the calculations (but agree for converged parameters)
"CH3-BP-MO_DIAG.inp" = [{matcher="M001", tol=1e-12, ref=-7.34857884918408}]
"CH3-BP-MO_NO_DIAG.inp" = [{matcher="M001", tol=1e-12, ref=-7.34857884918410}]
"CH3-BP-CAUCHY.inp" = [{matcher="M001", tol=1e-12, ref=-7.34857884918407}]
"CH4-BP-CAUCHY_SUBSPACE.inp" = [{matcher="M001", tol=1e-12, ref=-8.05244367959413}]
"H2+-BLOCKED-PURIFY-FULL.inp" = [{matcher="M001", tol=1e-12, ref=-0.50560527586196}]
"H2O-ADMMP-OPTX.inp" = [{matcher="M001", tol=1e-12, ref=-16.84585714177486}]
"O2-triplet-ADMMS.inp" = [{matcher="M001", tol=1e-10, ref=-31.31453544662221}]
"MD-1.inp" = [{matcher="M001", tol=5e-10, ref=-8.05212222523879}]
"CH3-BP-MO_DIAG.inp" = [{matcher="E_total", tol=1e-12, ref=-7.34857884918408}]
"CH3-BP-MO_NO_DIAG.inp" = [{matcher="E_total", tol=1e-12, ref=-7.34857884918410}]
"CH3-BP-CAUCHY.inp" = [{matcher="E_total", tol=1e-12, ref=-7.34857884918407}]
"CH4-BP-CAUCHY_SUBSPACE.inp" = [{matcher="E_total", tol=1e-12, ref=-8.05244367959413}]
"H2+-BLOCKED-PURIFY-FULL.inp" = [{matcher="E_total", tol=1e-12, ref=-0.50560527586196}]
"H2O-ADMMP-OPTX.inp" = [{matcher="E_total", tol=1e-12, ref=-16.84585714177486}]
"O2-triplet-ADMMS.inp" = [{matcher="E_total", tol=1e-10, ref=-31.31453544662221}]
"MD-1.inp" = [{matcher="E_total", tol=5e-10, ref=-8.05212222523879}]
# these tests are only possible under GAPW since they involve ALL electron calculations
"H2-geo-ALL.inp" = [{matcher="M001", tol=5e-10, ref=-1.15560300364748}]
"MD-2-ALL.inp" = [{matcher="M001", tol=5e-10, ref=-8.05318571814679}]
"H2-geo-ALL.inp" = [{matcher="E_total", tol=5e-10, ref=-1.15560300364748}]
"MD-2-ALL.inp" = [{matcher="E_total", tol=5e-10, ref=-8.05318571814679}]
# GAPW_XC tests
"H2-geo-XC.inp" = [{matcher="M001", tol=5e-10, ref=-1.15201574159787}]
"H2O-ADMMP-XC.inp" = [{matcher="M001", tol=1e-12, ref=-16.85600729246631}]
"H2-geo-XC.inp" = [{matcher="E_total", tol=5e-10, ref=-1.15201574159787}]
"H2O-ADMMP-XC.inp" = [{matcher="E_total", tol=1e-12, ref=-16.85600729246631}]
# GAPW ADMM with RTP
"H2O-admm-emd.inp" = [{matcher="M002", tol=1e-10, ref=-0.167606735386E+02}]
#EOF

26
tests/QS/regtest-as-1/TEST_FILES.toml
View file

@ -4,42 +4,42 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#
"h2_gapw_2-2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12703481947359},
"h2_gapw_2-2.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12703481947359},
{matcher="M092", tol=1e-8, ref=4.08763868}]
"h2_gapw_2-3.inp" = [{matcher="M001", tol=1e-12, ref=-1.12703481947359},
"h2_gapw_2-3.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12703481947359},
{matcher="M092", tol=1e-8, ref=6.34131299}]
"h2_gapw_2-4.inp" = [{matcher="M001", tol=1e-12, ref=-1.12703481947359},
"h2_gapw_2-4.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12703481947359},
{matcher="M092", tol=1e-8, ref=10.57998079}]
"h2_gapw_pp_2-2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12609343153655},
"h2_gapw_pp_2-2.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12609343153655},
{matcher="M092", tol=1e-8, ref=4.08440577}]
"h2_gapw_pp_2-3.inp" = [{matcher="M001", tol=1e-12, ref=-1.12609343153655},
"h2_gapw_pp_2-3.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12609343153655},
{matcher="M092", tol=1e-8, ref=6.33491633}]
"h2_gapw_pp_2-4.inp" = [{matcher="M001", tol=1e-12, ref=-1.12609343153655},
"h2_gapw_pp_2-4.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12609343153655},
{matcher="M092", tol=1e-8, ref=10.58498318}]
"h2_gpw_pp_2-2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780},
"h2_gpw_pp_2-2.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12622646044780},
{matcher="M092", tol=1e-8, ref=4.08481739}]
"h2_gpw_pp_2-3.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780},
"h2_gpw_pp_2-3.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12622646044780},
{matcher="M092", tol=1e-8, ref=6.33543946}]
"h2_gpw_pp_2-4.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780},
"h2_gpw_pp_2-4.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12622646044780},
{matcher="M092", tol=1e-8, ref=10.58533205}]
"h2o_gapw_2-2.inp" = [{matcher="M001", tol=1e-12, ref=-76.011970410506123},
"h2o_gapw_2-2.inp" = [{matcher="E_total", tol=1e-12, ref=-76.011970410506123},
{matcher="M092", tol=1e-8, ref=77.48403318}]
"ch2_gapw_2-3.inp" = [{matcher="M001", tol=1e-12, ref=-38.91914381184247},
"ch2_gapw_2-3.inp" = [{matcher="E_total", tol=1e-12, ref=-38.91914381184247},
{matcher="M092", tol=1e-8, ref=50.38752368}]
"ch2_gapw_pp_2-3.inp" = [{matcher="M001", tol=1e-12, ref=-6.51646227467145},
"ch2_gapw_pp_2-3.inp" = [{matcher="E_total", tol=1e-12, ref=-6.51646227467145},
{matcher="M092", tol=1e-8, ref=17.95445524}]
"ch2_gpw_pp_2-3.inp" = [{matcher="M001", tol=1e-12, ref=-6.51682932586237},
"ch2_gpw_pp_2-3.inp" = [{matcher="E_total", tol=1e-12, ref=-6.51682932586237},
{matcher="M092", tol=1e-8, ref=17.95513292}]
#EOF

12
tests/QS/regtest-as-2/TEST_FILES.toml
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@ -4,21 +4,21 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#
"h2_gpw_nostore.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780},
"h2_gpw_nostore.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12622646044780},
{matcher="M092", tol=1e-8, ref=4.08481739}]
"h2_gpw_ht.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780},
"h2_gpw_ht.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12622646044780},
{matcher="M092", tol=1e-8, ref=4.08599253}]
"h2_gpw_ht_nostore.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780},
"h2_gpw_ht_nostore.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12622646044780},
{matcher="M092", tol=1e-8, ref=4.08599253}]
"h2_gpw_nostore_group.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780},
"h2_gpw_nostore_group.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12622646044780},
{matcher="M092", tol=1e-8, ref=4.08481739}]
"h2_gpw_ht_group.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780},
"h2_gpw_ht_group.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12622646044780},
{matcher="M092", tol=1e-8, ref=4.08599253}]
"h2_gpw_ht_nostore_group.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780},
"h2_gpw_ht_nostore_group.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12622646044780},
{matcher="M092", tol=1e-8, ref=4.08599253}]
#EOF

6
tests/QS/regtest-as-3/TEST_FILES.toml
View file

@ -4,10 +4,10 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#
"h2_gpw_nostore_group2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780},
"h2_gpw_nostore_group2.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12622646044780},
{matcher="M092", tol=1e-8, ref=4.08481739}]
"h2_gpw_ht_group2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780},
"h2_gpw_ht_group2.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12622646044780},
{matcher="M092", tol=1e-8, ref=4.08599253}]
"h2_gpw_ht_nostore_group2.inp" = [{matcher="M001", tol=1e-12, ref=-1.12622646044780},
"h2_gpw_ht_nostore_group2.inp" = [{matcher="E_total", tol=1e-12, ref=-1.12622646044780},
{matcher="M092", tol=1e-8, ref=4.08599253}]
#EOF

4
tests/QS/regtest-as/TEST_FILES.toml
View file

@ -4,6 +4,6 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#
"h2o.inp" = [{matcher="M001", tol=1e-12, ref=-17.12434837130648}]
"be.inp" = [{matcher="M001", tol=1e-12, ref=-14.49107600944466}]
"h2o.inp" = [{matcher="E_total", tol=1e-12, ref=-17.12434837130648}]
"be.inp" = [{matcher="E_total", tol=1e-12, ref=-14.49107600944466}]
#EOF

10
tests/QS/regtest-bs/TEST_FILES.toml
View file

@ -4,9 +4,9 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# tests simmetry breaking in initialization for spin polarized systems
"cu2cl6_m1_std.inp" = [{matcher="M001", tol=2e-11, ref=-183.77482833928417}]
"cu2cl6_m3_std.inp" = [{matcher="M001", tol=8e-11, ref=-169.43148332807669}]
"cu2cl6_m1_clp6cud9.inp" = [{matcher="M001", tol=5e-13, ref=-183.98920658853234}]
"cu2cl6_m3_clp6cud9.inp" = [{matcher="M001", tol=1e-12, ref=-183.76051965979829}]
"o2.inp" = [{matcher="M001", tol=6e-13, ref=-31.67129696553070}]
"cu2cl6_m1_std.inp" = [{matcher="E_total", tol=2e-11, ref=-183.77482833928417}]
"cu2cl6_m3_std.inp" = [{matcher="E_total", tol=8e-11, ref=-169.43148332807669}]
"cu2cl6_m1_clp6cud9.inp" = [{matcher="E_total", tol=5e-13, ref=-183.98920658853234}]
"cu2cl6_m3_clp6cud9.inp" = [{matcher="E_total", tol=1e-12, ref=-183.76051965979829}]
"o2.inp" = [{matcher="E_total", tol=6e-13, ref=-31.67129696553070}]
#EOF

20
tests/QS/regtest-bse/TEST_FILES.toml
View file

@ -1,25 +1,25 @@
"TDA_H2O_PBE_G0W0.inp" = [{matcher="M109", tol=2e-05, ref=7.7697},
"TDA_H2O_PBE_G0W0.inp" = [{matcher="BSE_1st_excit_ener_TDA", tol=2e-05, ref=7.7697},
{matcher="M113", tol=7e-02, ref=0.014}]
"TDA_H2O_PBE_evGW0.inp" = [{matcher="M109", tol=2e-05, ref=8.2300},
"TDA_H2O_PBE_evGW0.inp" = [{matcher="BSE_1st_excit_ener_TDA", tol=2e-05, ref=8.2300},
{matcher="M113", tol=7e-02, ref=0.015}]
"TDA_H2O_PBE_evGW.inp" = [{matcher="M109", tol=3e-04, ref=8.7825},
"TDA_H2O_PBE_evGW.inp" = [{matcher="BSE_1st_excit_ener_TDA", tol=3e-04, ref=8.7825},
{matcher="M113", tol=7e-02, ref=0.016}]
"BSE_H2O_PBE_G0W0.inp" = [{matcher="M110", tol=2e-05, ref=7.7251},
"BSE_H2O_PBE_G0W0.inp" = [{matcher="BSE_1st_excit_ener", tol=2e-05, ref=7.7251},
{matcher="M114", tol=2e-05, ref=0.014}]
"BSE_H2O_PBE_evGW0.inp" = [{matcher="M110", tol=2e-05, ref=8.1873},
"BSE_H2O_PBE_evGW0.inp" = [{matcher="BSE_1st_excit_ener", tol=2e-05, ref=8.1873},
{matcher="M114", tol=2e-05, ref=0.015}]
"BSE_H2O_PBE_evGW.inp" = [{matcher="M110", tol=3e-04, ref=8.7417},
"BSE_H2O_PBE_evGW.inp" = [{matcher="BSE_1st_excit_ener", tol=3e-04, ref=8.7417},
{matcher="M114", tol=2e-04, ref=0.016}]
"TDA_H2O_PBE_G0W0_NTOs.inp" = [{matcher="M121", tol=2e-03, ref=0.01983}]
"BSE_H2O_PBE_G0W0_NTOs.inp" = [{matcher="M122", tol=2e-03, ref=0.01164}]
"TDA_H2O_PBE_G0W0_EXC_DESCR.inp" = [{matcher="M123", tol=5e-04, ref=1.8290}]
"BSE_H2O_PBE_G0W0_EXC_DESCR.inp" = [{matcher="M123", tol=5e-04, ref=1.8258}]
"BSE_H2O_PBE_evGW0_RPA_screening.inp" = [{matcher="M110", tol=2e-05, ref=17.5569}]
"BSE_H2O_PBE_evGW0_TDHF_screening.inp" = [{matcher="M110", tol=2e-05, ref=6.4895}]
"BSE_H2O_PBE_evGW0_custom_screening.inp" = [{matcher="M110", tol=2e-05, ref=14.9538}]
"BSE_H2O_PBE_evGW0_RPA_screening.inp" = [{matcher="BSE_1st_excit_ener", tol=2e-05, ref=17.5569}]
"BSE_H2O_PBE_evGW0_TDHF_screening.inp" = [{matcher="BSE_1st_excit_ener", tol=2e-05, ref=6.4895}]
"BSE_H2O_PBE_evGW0_custom_screening.inp" = [{matcher="BSE_1st_excit_ener", tol=2e-05, ref=14.9538}]
"BSE_H2O_PBE_evGW0_spectra.inp" = [{matcher="M124", tol=2e-02, ref=25.3518},
{matcher="M125", tol=2e-02, ref=0.7006}]
"TDA_H2_PBE_G0W0_CHOLESKY_OFF.inp" = [{matcher="M109", tol=2e-05 , ref=16.9750}]
"TDA_H2_PBE_G0W0_CHOLESKY_OFF.inp" = [{matcher="BSE_1st_excit_ener_TDA", tol=2e-05 , ref=16.9750}]
#EOF
#Low convergence criteria for evGW make a higher threshold necessary for these tests
#Logic: Absolute errors (for G0W0/evGW0) should be within 1e-4, i.e. relative errors are

2
tests/QS/regtest-cdft-1/TEST_FILES.toml
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@ -2,7 +2,7 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
#
"water-noconstraint.inp" = [{matcher="M001", tol=1e-13, ref=-17.09249024668712}]
"water-noconstraint.inp" = [{matcher="E_total", tol=1e-13, ref=-17.09249024668712}]
# These tests give identical value of constraint
"water-cdft-1.inp" = [{matcher="M071", tol=1e-12, ref=7.980507208154}]
"water-cdft-2.inp" = [{matcher="M071", tol=1e-12, ref=7.980507208154}]

6
tests/QS/regtest-cdft-2/TEST_FILES.toml
View file

@ -2,9 +2,9 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
#
"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615060}]
"He+-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-2.05007934458372}]
"H-noconstraint.inp" = [{matcher="M001", tol=4e-13, ref=-0.45734465780293}]
"HeH-noconstraint.inp" = [{matcher="E_total", tol=2e-13, ref=-3.01067446615060}]
"He+-noconstraint.inp" = [{matcher="E_total", tol=2e-13, ref=-2.05007934458372}]
"H-noconstraint.inp" = [{matcher="E_total", tol=4e-13, ref=-0.45734465780293}]
# These tests use different constraint formalisms so their value differs (see outputted charges)
"HeH-cdft-1.inp" = [{matcher="M071", tol=3e-11, ref=1.200733561958}]
"HeH-cdft-2.inp" = [{matcher="M071", tol=2e-11, ref=1.599542796623}]

2
tests/QS/regtest-cdft-3-1/TEST_FILES.toml
View file

@ -3,7 +3,7 @@
# see regtest/TEST_FILES
#
# Same as regtest-cdft-3
"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615063}]
"HeH-noconstraint.inp" = [{matcher="E_total", tol=2e-13, ref=-3.01067446615063}]
"HeH-cdft-state-1.inp" = [{matcher="M071", tol=2e-07, ref=0.048406446266}]
# Same as regtest-cdft-3 test 2, but constraint definition flipped
"HeH-cdft-state-2-reversed.inp" = [{matcher="M071", tol=3e-10, ref=-1.819391902440}]

2
tests/QS/regtest-cdft-3/TEST_FILES.toml
View file

@ -2,7 +2,7 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
#
"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615063}]
"HeH-noconstraint.inp" = [{matcher="E_total", tol=2e-13, ref=-3.01067446615063}]
"HeH-cdft-state-1.inp" = [{matcher="M071", tol=5e-08, ref=0.048406446266}]
"HeH-cdft-state-2.inp" = [{matcher="M071", tol=2e-10, ref=1.819391902439}]
# These tests compute the electronic coupling and related quantities

10
tests/QS/regtest-cdft-4-1/TEST_FILES.toml
View file

@ -2,11 +2,11 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
#
"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615063}]
"HeH-noconstraint.inp" = [{matcher="E_total", tol=2e-13, ref=-3.01067446615063}]
# These tests use different optimizers for the CDFT constraint
"HeH-cdft-secant.inp" = [{matcher="M001", tol=1e-09, ref=-2.43380161368197}]
"HeH-cdft-secant.inp" = [{matcher="E_total", tol=1e-09, ref=-2.43380161368197}]
# Broyden optimizers
"HeH-cdft-broyden-bt1.inp" = [{matcher="M001", tol=1e-09, ref=-2.43247404297694}]
"HeH-cdft-broyden-bt2.inp" = [{matcher="M001", tol=1e-09, ref=-2.43226496742776}]
"HeH-cdft-broyden-bt1explicit.inp" = [{matcher="M001", tol=5e-06, ref=-2.43270552319648}]
"HeH-cdft-broyden-bt1.inp" = [{matcher="E_total", tol=1e-09, ref=-2.43247404297694}]
"HeH-cdft-broyden-bt2.inp" = [{matcher="E_total", tol=1e-09, ref=-2.43226496742776}]
"HeH-cdft-broyden-bt1explicit.inp" = [{matcher="E_total", tol=5e-06, ref=-2.43270552319648}]
#EOF

14
tests/QS/regtest-cdft-4-2/TEST_FILES.toml
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@ -2,16 +2,16 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
#
"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615063}]
"HeH-noconstraint.inp" = [{matcher="E_total", tol=2e-13, ref=-3.01067446615063}]
# These tests use different optimizers for the CDFT constraint
# Newton: test different finite different schemes
"HeH-cdft-newton-fd1backward.inp" = [{matcher="M001", tol=9e-04, ref=-2.80114428543899}]
"HeH-cdft-newton-fd2.inp" = [{matcher="M001", tol=9e-04, ref=-2.71354237564800}]
"HeH-cdft-newton-fd1central.inp" = [{matcher="M001", tol=3e-04, ref=-2.76375295298293}]
"HeH-cdft-newton-fd1backward.inp" = [{matcher="E_total", tol=9e-04, ref=-2.80114428543899}]
"HeH-cdft-newton-fd2.inp" = [{matcher="E_total", tol=9e-04, ref=-2.71354237564800}]
"HeH-cdft-newton-fd1central.inp" = [{matcher="E_total", tol=3e-04, ref=-2.76375295298293}]
# Newton: use backtracking line search
"HeH-cdft-newton-ls-fd2backward.inp" = [{matcher="M001", tol=2e-03, ref=-2.44853002459689}]
"HeH-cdft-newton-ls-fd2backward.inp" = [{matcher="E_total", tol=2e-03, ref=-2.44853002459689}]
# Use restart for inverse Jacobian
"HeH-cdft-newton-fd1backward-restjacobian.inp" = [{matcher="M001", tol=9e-04, ref=-2.80098856516107}]
"HeH-cdft-newton-fd1backward-restjacobian.inp" = [{matcher="E_total", tol=9e-04, ref=-2.80098856516107}]
# Continue line search as long as constraint gradient norm decreases
"HeH-cdft-newton-contls-fd2backward.inp" = [{matcher="M001", tol=2e-03, ref=-2.43211811596821}]
"HeH-cdft-newton-contls-fd2backward.inp" = [{matcher="E_total", tol=2e-03, ref=-2.43211811596821}]
#EOF

2
tests/QS/regtest-cdft-4-3/TEST_FILES.toml
View file

@ -2,7 +2,7 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
#
"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615063}]
"HeH-noconstraint.inp" = [{matcher="E_total", tol=2e-13, ref=-3.01067446615063}]
# These tests use different optimizers for the CDFT constraint
# Newton: test different finite different schemes
"HeH-cdft-newton-fd1.inp" = [{matcher="M011", tol=3e-07, ref=-2.432124875819301}]

2
tests/QS/regtest-cdft-5/TEST_FILES.toml
View file

@ -2,7 +2,7 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
#
"He2H-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-5.88335521102478}]
"He2H-noconstraint.inp" = [{matcher="E_total", tol=2e-13, ref=-5.88335521102478}]
"He2H-cdft-state-1a.inp" = [{matcher="M071", tol=2e-9, ref=1.594524947172}]
"He2H-cdft-state-1b.inp" = [{matcher="M071", tol=3e-9, ref=0.515235783150}]
"He2H-cdft-state-2a.inp" = [{matcher="M071", tol=2e-9, ref=1.994632273937}]

2
tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES.toml
View file

@ -2,7 +2,7 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
#
"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615063}]
"HeH-noconstraint.inp" = [{matcher="E_total", tol=2e-13, ref=-3.01067446615063}]
"HeH-cdft-state-1.inp" = [{matcher="M071", tol=1e-7, ref=0.161058337228}]
"HeH-cdft-state-2.inp" = [{matcher="M071", tol=1e-7, ref=1.849710970513}]
# These tests compute the electronic coupling and related quantities

6
tests/QS/regtest-cdft-hirshfeld/TEST_FILES.toml
View file

@ -2,9 +2,9 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
#
"HeH-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-3.01067446615060}]
"He+-noconstraint.inp" = [{matcher="M001", tol=2e-13, ref=-2.05007934458372}]
"H-noconstraint.inp" = [{matcher="M001", tol=4e-13, ref=-0.45734465780293}]
"HeH-noconstraint.inp" = [{matcher="E_total", tol=2e-13, ref=-3.01067446615060}]
"He+-noconstraint.inp" = [{matcher="E_total", tol=2e-13, ref=-2.05007934458372}]
"H-noconstraint.inp" = [{matcher="E_total", tol=4e-13, ref=-0.45734465780293}]
# These tests use different constraint formalisms so their value differs (see outputted charges)
"HeH-cdft-1.inp" = [{matcher="M071", tol=1e-7, ref=1.135281643193}]
"HeH-cdft-2.inp" = [{matcher="M071", tol=1e-7, ref=1.681172869379}]

2
tests/QS/regtest-cusolver/TEST_FILES.toml
View file

@ -1,2 +1,2 @@
"H2O-6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}]
"H2O-6.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14603641519601}]
#EOF

16
tests/QS/regtest-dft-vdw-corr-2/TEST_FILES.toml
View file

@ -13,12 +13,12 @@
"dftd3_t15.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00022349123009}]
"dftd3_t16.inp" = [{matcher="M031", tol=1.0E-10, ref=-2.42360772711E+02}]
#
"argon-vdW-DF1.inp" = [{matcher="M001", tol=3e-13, ref=-85.04054534692069}]
"argon-vdW-DF2.inp" = [{matcher="M001", tol=2e-13, ref=-85.20254545254821}]
"argon-vdW-DF-cx.inp" = [{matcher="M001", tol=2e-13, ref=-84.54205188165714}]
"argon-vdW-DF1-C09.inp" = [{matcher="M001", tol=9e-14, ref=-84.50117957603226}]
"argon-vdW-DF-optB88.inp" = [{matcher="M001", tol=2e-13, ref=-84.83650261177308}]
"argon-vdW-DF-optPBE.inp" = [{matcher="M001", tol=2e-13, ref=-84.83934531955803}]
"argon-vdW-DF2-b86r.inp" = [{matcher="M001", tol=2e-13, ref=-84.62927314675835}]
"argon-vdW-DF-cx0p.inp" = [{matcher="M001", tol=2e-13, ref=-42.30332492815149}]
"argon-vdW-DF1.inp" = [{matcher="E_total", tol=3e-13, ref=-85.04054534692069}]
"argon-vdW-DF2.inp" = [{matcher="E_total", tol=2e-13, ref=-85.20254545254821}]
"argon-vdW-DF-cx.inp" = [{matcher="E_total", tol=2e-13, ref=-84.54205188165714}]
"argon-vdW-DF1-C09.inp" = [{matcher="E_total", tol=9e-14, ref=-84.50117957603226}]
"argon-vdW-DF-optB88.inp" = [{matcher="E_total", tol=2e-13, ref=-84.83650261177308}]
"argon-vdW-DF-optPBE.inp" = [{matcher="E_total", tol=2e-13, ref=-84.83934531955803}]
"argon-vdW-DF2-b86r.inp" = [{matcher="E_total", tol=2e-13, ref=-84.62927314675835}]
"argon-vdW-DF-cx0p.inp" = [{matcher="E_total", tol=2e-13, ref=-42.30332492815149}]
#EOF

22
tests/QS/regtest-dft-vdw-corr-3/TEST_FILES.toml
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@ -1,15 +1,15 @@
"argon05.inp" = [{matcher="M001", tol=4e-13, ref=-85.02754472902744}]
"argon06.inp" = [{matcher="M001", tol=4e-13, ref=-85.18920856557463}]
"argon07.inp" = [{matcher="M001", tol=5e-13, ref=-85.02497817793046}]
"argon08.inp" = [{matcher="M001", tol=4e-13, ref=-85.02306261370136}]
"argon09.inp" = [{matcher="M001", tol=4e-13, ref=-85.02787775596470}]
"argon10.inp" = [{matcher="M001", tol=3e-13, ref=-85.02786470427115}]
"argon11.inp" = [{matcher="M001", tol=3e-13, ref=-84.67837136853488}]
"argon12.inp" = [{matcher="M001", tol=1e-12, ref=-84.67843111943694}]
"argon13.inp" = [{matcher="M001", tol=1e-06, ref=-84.81673425573452}]
"argon14.inp" = [{matcher="M001", tol=1e-12, ref=-84.69943317947252}]
"argon05.inp" = [{matcher="E_total", tol=4e-13, ref=-85.02754472902744}]
"argon06.inp" = [{matcher="E_total", tol=4e-13, ref=-85.18920856557463}]
"argon07.inp" = [{matcher="E_total", tol=5e-13, ref=-85.02497817793046}]
"argon08.inp" = [{matcher="E_total", tol=4e-13, ref=-85.02306261370136}]
"argon09.inp" = [{matcher="E_total", tol=4e-13, ref=-85.02787775596470}]
"argon10.inp" = [{matcher="E_total", tol=3e-13, ref=-85.02786470427115}]
"argon11.inp" = [{matcher="E_total", tol=3e-13, ref=-84.67837136853488}]
"argon12.inp" = [{matcher="E_total", tol=1e-12, ref=-84.67843111943694}]
"argon13.inp" = [{matcher="E_total", tol=1e-06, ref=-84.81673425573452}]
"argon14.inp" = [{matcher="E_total", tol=1e-12, ref=-84.69943317947252}]
# beef functional
"argon-beef.inp" = [{matcher="M001", tol=4e-13, ref=-42.46387625350550}]
"argon-beef.inp" = [{matcher="E_total", tol=4e-13, ref=-42.46387625350550}]
# BJ
"dftd3bj_t1.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00355123783846}]
"dftd3bj_t2.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.05897356220363}]

4
tests/QS/regtest-dlaf/TEST_FILES.toml
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@ -1,4 +1,4 @@
"H2O-6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}]
"H2O-6.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14603641519601}]
# Test from regtest-kp-1
"c_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-45.68042106170509}]
"c_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-45.68042106170509}]
#EOF

4
tests/QS/regtest-eht-guess/TEST_FILES.toml
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@ -4,6 +4,6 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#QS
"h2o_1.inp" = [{matcher="M001", tol=1e-12, ref=-16.83566845657052}]
"h2o_2.inp" = [{matcher="M001", tol=1e-12, ref=-16.41572764902628}]
"h2o_1.inp" = [{matcher="E_total", tol=1e-12, ref=-16.83566845657052}]
"h2o_2.inp" = [{matcher="E_total", tol=1e-12, ref=-16.41572764902628}]
#EOF

2
tests/QS/regtest-elpa/TEST_FILES.toml
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@ -1,2 +1,2 @@
"H2O-6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}]
"H2O-6.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14603641519601}]
#EOF

2
tests/QS/regtest-epr-1/TEST_FILES.toml
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@ -7,5 +7,5 @@
"NO2-EPR-2.inp" = [{matcher="M020", tol=7e-01, ref=-0.0017388500000000000}]
"NO2-EPR-3.inp" = [{matcher="M020", tol=1e+00, ref=-0.00140565}]
"NO2-EPR-keys-1.inp" = [{matcher="M020", tol=2e-02, ref=-0.0013078100000000000}]
"H2Om.inp" = [{matcher="M001", tol=1e-10, ref=-75.901123242692435}]
"H2Om.inp" = [{matcher="E_total", tol=1e-10, ref=-75.901123242692435}]
#EOF

28
tests/QS/regtest-gapw-1/TEST_FILES.toml
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@ -5,23 +5,23 @@
# for details see cp2k/tools/do_regtest
# tests GAPW GTH and ALL
#XAS
"CO.inp" = [{matcher="M001", tol=8e-14, ref=-110.24233125201312}]
"CO_xastphh.inp" = [{matcher="M001", tol=1e-13, ref=-100.25171072116430}]
"CO_xastphh_r.inp" = [{matcher="M001", tol=1e-13, ref=-90.51322995242667}]
"CO_xastpfh.inp" = [{matcher="M001", tol=6e-14, ref=-79.09997117400218}]
"CO.inp" = [{matcher="E_total", tol=8e-14, ref=-110.24233125201312}]
"CO_xastphh.inp" = [{matcher="E_total", tol=1e-13, ref=-100.25171072116430}]
"CO_xastphh_r.inp" = [{matcher="E_total", tol=1e-13, ref=-90.51322995242667}]
"CO_xastpfh.inp" = [{matcher="E_total", tol=6e-14, ref=-79.09997117400218}]
# multiple initial state
"CH3SH_xastpfh_overlap.inp" = [{matcher="M001", tol=5e-7, ref=-430.51922534155161}]
"CH3SH_xastpfh_overlap.inp" = [{matcher="E_total", tol=5e-7, ref=-430.51922534155161}]
# choice of initial state from input
"CH3SH_xastpfh_list.inp" = [{matcher="M001", tol=5e-7, ref=-430.51907934798288}]
"CH3SH_xastpfh_list.inp" = [{matcher="E_total", tol=5e-7, ref=-430.51907934798288}]
# density mixing
"c8_pmix_gapw_all.inp" = [{matcher="M001", tol=4e-04, ref=-302.63376760933824}]
"c8_pmix_gapw_all_xashh.inp" = [{matcher="M001", tol=1e-04, ref=-297.77088288250752}]
"c8_broy_gapw_all.inp" = [{matcher="M001", tol=1e-13, ref=-303.71942702489218}]
"c8_broy_gapw_all_xashh.inp" = [{matcher="M001", tol=2e-11, ref=-294.57321406651721}]
"c8_pmix_gapw_all.inp" = [{matcher="E_total", tol=4e-04, ref=-302.63376760933824}]
"c8_pmix_gapw_all_xashh.inp" = [{matcher="E_total", tol=1e-04, ref=-297.77088288250752}]
"c8_broy_gapw_all.inp" = [{matcher="E_total", tol=1e-13, ref=-303.71942702489218}]
"c8_broy_gapw_all_xashh.inp" = [{matcher="E_total", tol=2e-11, ref=-294.57321406651721}]
# different scf_env
"CO_xastpfh_gsot.inp" = [{matcher="M001", tol=8e-14, ref=-79.09997113686542}]
"CO_xastpfh_gsot.inp" = [{matcher="E_total", tol=8e-14, ref=-79.09997113686542}]
# XAS TP choice of core occ from input
"CO_xastpflex.inp" = [{matcher="M001", tol=1e-13, ref=-104.77564814878426}]
"CO_xastpflex_c0.3l0.7.inp" = [{matcher="M001", tol=1e-05, ref=-96.350590808933305}]
"CO_xastpflex_c0.3.inp" = [{matcher="M001", tol=1e-13, ref=-96.243337525982160}]
"CO_xastpflex.inp" = [{matcher="E_total", tol=1e-13, ref=-104.77564814878426}]
"CO_xastpflex_c0.3l0.7.inp" = [{matcher="E_total", tol=1e-05, ref=-96.350590808933305}]
"CO_xastpflex_c0.3.inp" = [{matcher="E_total", tol=1e-13, ref=-96.243337525982160}]
#EOF

10
tests/QS/regtest-gapw-2/TEST_FILES.toml
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@ -5,11 +5,11 @@
# for details see cp2k/tools/do_regtest
# tests GAPW GTH and ALL
# High-spin restricted open Kohn-Sham
"Li-ROKS.inp" = [{matcher="M001", tol=3e-14, ref=-7.3389104099416302}]
"NO2-ROKS.inp" = [{matcher="M001", tol=1.0E-14, ref=-203.77833570926944}]
"Li-ROKS.inp" = [{matcher="E_total", tol=3e-14, ref=-7.3389104099416302}]
"NO2-ROKS.inp" = [{matcher="E_total", tol=1.0E-14, ref=-203.77833570926944}]
# Level-shifting for ROKS
"C-levelshift.inp" = [{matcher="M001", tol=3e-13, ref=-37.446946584782182}]
"C-levelshift.inp" = [{matcher="E_total", tol=3e-13, ref=-37.446946584782182}]
# Check restart for nmo = 0
"H2-pbe-restart-run.inp" = [{matcher="M001", tol=6e-13, ref=-0.60698327541571}]
"H2-pbe-restart-rerun.inp" = [{matcher="M001", tol=7e-13, ref=-0.60698327541577}]
"H2-pbe-restart-run.inp" = [{matcher="E_total", tol=6e-13, ref=-0.60698327541571}]
"H2-pbe-restart-rerun.inp" = [{matcher="E_total", tol=7e-13, ref=-0.60698327541577}]
#EOF

12
tests/QS/regtest-gapw-3/TEST_FILES.toml
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@ -5,10 +5,10 @@
# for details see cp2k/tools/do_regtest
# tests GAPW GTH and ALL
#XAS
"CO.inp" = [{matcher="M001", tol=2e-12, ref=-113.27555193628908}]
"CO_xastpxhh.inp" = [{matcher="M001", tol=1e-10, ref=-103.60211898340968}]
"CO_xastpval.inp" = [{matcher="M001", tol=3e-11, ref=-113.27555193676139}]
"CO_xastpxhh_loclist.inp" = [{matcher="M001", tol=2e-08, ref=-89.944402143822472}]
"CO_xes_core1homo0.inp" = [{matcher="M001", tol=3e-10, ref=-112.77416154443722}]
"CO_xes_core0.5.inp" = [{matcher="M001", tol=3e-10, ref=-103.51266887220301}]
"CO.inp" = [{matcher="E_total", tol=2e-12, ref=-113.27555193628908}]
"CO_xastpxhh.inp" = [{matcher="E_total", tol=1e-10, ref=-103.60211898340968}]
"CO_xastpval.inp" = [{matcher="E_total", tol=3e-11, ref=-113.27555193676139}]
"CO_xastpxhh_loclist.inp" = [{matcher="E_total", tol=2e-08, ref=-89.944402143822472}]
"CO_xes_core1homo0.inp" = [{matcher="E_total", tol=3e-10, ref=-112.77416154443722}]
"CO_xes_core0.5.inp" = [{matcher="E_total", tol=3e-10, ref=-103.51266887220301}]
#EOF

36
tests/QS/regtest-gapw-4/TEST_FILES.toml
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@ -5,30 +5,30 @@
# for details see cp2k/tools/do_regtest
# tests GAPW GTH and ALL
#XAS
"CO.inp" = [{matcher="M001", tol=2e-14, ref=-111.98853660284664}]
"CO_xastpxfh.inp" = [{matcher="M001", tol=4e-09, ref=-92.340788080870666}]
"CO_xastpxfh_locall.inp" = [{matcher="M001", tol=8e-12, ref=-92.76703520816123}]
"CO_xastpxfh_150Ry.inp" = [{matcher="M001", tol=4e-12, ref=-92.84739365620344}]
"CO_xastpxfh_pdos.inp" = [{matcher="M001", tol=2e-09, ref=-92.340788080870666}]
"CO.inp" = [{matcher="E_total", tol=2e-14, ref=-111.98853660284664}]
"CO_xastpxfh.inp" = [{matcher="E_total", tol=4e-09, ref=-92.340788080870666}]
"CO_xastpxfh_locall.inp" = [{matcher="E_total", tol=8e-12, ref=-92.76703520816123}]
"CO_xastpxfh_150Ry.inp" = [{matcher="E_total", tol=4e-12, ref=-92.84739365620344}]
"CO_xastpxfh_pdos.inp" = [{matcher="E_total", tol=2e-09, ref=-92.340788080870666}]
#bug fix gpw_type
"H2O_gpw.inp" = [{matcher="M001", tol=2e-13, ref=-17.10774257571033}]
"H2O_gpw.inp" = [{matcher="E_total", tol=2e-13, ref=-17.10774257571033}]
#bug fix perdew_zunger
"Ne-BP.inp" = [{matcher="M001", tol=3.0E-14, ref=-128.04346037104085}]
"Ne-BP.inp" = [{matcher="E_total", tol=3.0E-14, ref=-128.04346037104085}]
# mixed GPW/FULL_GAPW run
"H2O_gpw_full_gapw.inp" = [{matcher="M001", tol=2e-13, ref=-17.10774257571033}]
"H2O_Onopaw.inp" = [{matcher="M001", tol=2e-13, ref=-17.10774257571033}]
"H2O_allnopaw.inp" = [{matcher="M001", tol=2e-11, ref=-16.14000416634191}]
"H2O_Hnopaw_pp.inp" = [{matcher="M001", tol=3e-12, ref=-14.67461500144429}]
"H_hf_gapw_forcepaw.inp" = [{matcher="M001", tol=4e-13, ref=-0.42427650604842998}]
"H_hf_gapw_nopaw.inp" = [{matcher="M001", tol=7e-13, ref=-0.42419312869532999}]
"H_hf_gapw_nopaw_full.inp" = [{matcher="M001", tol=7e-13, ref=-0.42419312869532999}]
"H2O_gpw_full_gapw.inp" = [{matcher="E_total", tol=2e-13, ref=-17.10774257571033}]
"H2O_Onopaw.inp" = [{matcher="E_total", tol=2e-13, ref=-17.10774257571033}]
"H2O_allnopaw.inp" = [{matcher="E_total", tol=2e-11, ref=-16.14000416634191}]
"H2O_Hnopaw_pp.inp" = [{matcher="E_total", tol=3e-12, ref=-14.67461500144429}]
"H_hf_gapw_forcepaw.inp" = [{matcher="E_total", tol=4e-13, ref=-0.42427650604842998}]
"H_hf_gapw_nopaw.inp" = [{matcher="E_total", tol=7e-13, ref=-0.42419312869532999}]
"H_hf_gapw_nopaw_full.inp" = [{matcher="E_total", tol=7e-13, ref=-0.42419312869532999}]
# mixed GPW/GAPW run forces
"H2O_Onopaw_gop.inp" = [{matcher="M001", tol=1e-13, ref=-17.10699808931047}]
"H2O_Onopaw_gop.inp" = [{matcher="E_total", tol=1e-13, ref=-17.10699808931047}]
# GAPW element with local basis > number of projectors
"Fe.inp" = [{matcher="M001", tol=6e-14, ref=-1169.32261586004188}]
"Fe.inp" = [{matcher="E_total", tol=6e-14, ref=-1169.32261586004188}]
# GAPW with an external potential
"H2O_constant_extpot_GAPW.inp" = [{matcher="M001", tol=2e-13, ref=-17.156932432160339}]
"H2O_uniform_efield_GAPW.inp" = [{matcher="M001", tol=2e-13, ref=-17.15696477358598}]
"H2O_constant_extpot_GAPW.inp" = [{matcher="E_total", tol=2e-13, ref=-17.156932432160339}]
"H2O_uniform_efield_GAPW.inp" = [{matcher="E_total", tol=2e-13, ref=-17.15696477358598}]
#XAS with for beta channel
"O2_xas_beta_spin.inp" = [{matcher="M084", tol=2e-14, ref=-20.79715367779695}]
#EOF

14
tests/QS/regtest-gapw-ext/TEST_FILES.toml
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@ -4,12 +4,12 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# tests GAPW ext basis sets
"H2S-e1.inp" = [{matcher="M001", tol=5e-13, ref=-11.30826768946058}]
"H2S-e2.inp" = [{matcher="M001", tol=5e-13, ref=-11.30826685294312}]
"H2S-e3.inp" = [{matcher="M001", tol=5e-13, ref=-11.30821433565813}]
"H2S-e4.inp" = [{matcher="M001", tol=5e-13, ref=-11.30818159686934}]
"H2O-e1.inp" = [{matcher="M001", tol=8e-13, ref=-17.16408671493325}]
"H2O-e2.inp" = [{matcher="M001", tol=5e-13, ref=-17.16377543876715}]
"H2O-e3.inp" = [{matcher="M001", tol=5e-13, ref=-17.16475812438971}]
"H2S-e1.inp" = [{matcher="E_total", tol=5e-13, ref=-11.30826768946058}]
"H2S-e2.inp" = [{matcher="E_total", tol=5e-13, ref=-11.30826685294312}]
"H2S-e3.inp" = [{matcher="E_total", tol=5e-13, ref=-11.30821433565813}]
"H2S-e4.inp" = [{matcher="E_total", tol=5e-13, ref=-11.30818159686934}]
"H2O-e1.inp" = [{matcher="E_total", tol=8e-13, ref=-17.16408671493325}]
"H2O-e2.inp" = [{matcher="E_total", tol=5e-13, ref=-17.16377543876715}]
"H2O-e3.inp" = [{matcher="E_total", tol=5e-13, ref=-17.16475812438971}]
#EOF

40
tests/QS/regtest-gapw/TEST_FILES.toml
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@ -4,43 +4,43 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# tests GAPW GTH and ALL
"H2O-gapw-gth.inp" = [{matcher="M001", tol=3e-14, ref=-17.16034506414043}]
"H2O-gapw-all.inp" = [{matcher="M001", tol=1.0E-14, ref=-75.88129901177527}]
"H2O-gapw-gth.inp" = [{matcher="E_total", tol=3e-14, ref=-17.16034506414043}]
"H2O-gapw-all.inp" = [{matcher="E_total", tol=1.0E-14, ref=-75.88129901177527}]
"H2O-gapw-all_localize.inp" = [{matcher="M023", tol=4e-10, ref=7.0288209649}]
"H2O-gapw-all_localize_crazy.inp" = [{matcher="M023", tol=1.0E-14, ref=7.0288209644}]
"H2O-gapw-all_loc_list.inp" = [{matcher="M023", tol=4e-10, ref=6.9876037457000004}]
"H2O-gapwxc-gth.inp" = [{matcher="M001", tol=2e-13, ref=-17.16421780562204}]
"H2O-gapwxc-gth.inp" = [{matcher="E_total", tol=2e-13, ref=-17.16421780562204}]
# test with presence of soft S
"H2S-gapw.inp" = [{matcher="M001", tol=3e-13, ref=-11.26886317831731}]
"H2S-gapw.inp" = [{matcher="E_total", tol=3e-13, ref=-11.26886317831731}]
# tests GAPW 6-311++G(3df,3pd)
"HF_gapw_all_LB.inp" = [{matcher="M001", tol=2e-12, ref=-98.788147813994456}]
"HF_gapw_all_LB.inp" = [{matcher="E_total", tol=2e-12, ref=-98.788147813994456}]
# tests GAPW 6-311++G(3df,3pd) and LSD
"OF_gapw_all_lsd_LB.inp" = [{matcher="M001", tol=2e-10, ref=-174.10093735008826}]
"OF_gapw_all_lsd_LB.inp" = [{matcher="E_total", tol=2e-10, ref=-174.10093735008826}]
# keep special case alive
"H-gapw-all.inp" = [{matcher="M001", tol=2e-13, ref=-0.49303180665610002}]
"H-gapw-all.inp" = [{matcher="E_total", tol=2e-13, ref=-0.49303180665610002}]
# test the full_all with LSD and GAPW
"He2-all.inp" = [{matcher="M001", tol=3e-13, ref=-5.00398521082516}]
"He2-all-md.inp" = [{matcher="M001", tol=7e-10, ref=-5.02915069972336}]
"He2-all.inp" = [{matcher="E_total", tol=3e-13, ref=-5.00398521082516}]
"He2-all-md.inp" = [{matcher="E_total", tol=7e-10, ref=-5.02915069972336}]
# new option : stride_xyz
"H2O-gapw-gth-pvh.inp" = [{matcher="M001", tol=3e-14, ref=-17.16034506414043}]
"H2O-gapw-gth-pvh.inp" = [{matcher="E_total", tol=3e-14, ref=-17.16034506414043}]
# localization with non orthorhombic cell
"H2O-gapw-all_noortho.inp" = [{matcher="M001", tol=1.0E-14, ref=-75.88145710711736}]
"H2O-gapw-all_noortho.inp" = [{matcher="E_total", tol=1.0E-14, ref=-75.88145710711736}]
"H2O-gapw-all_localize_noortho.inp" = [{matcher="M023", tol=2e-09, ref=7.0317611595}]
"H2O-gapw-all_localize_crazy_noortho.inp" = [{matcher="M023", tol=2e-09, ref=7.0317611684}]
# TPSS functional
"Be_GAPW.inp" = [{matcher="M001", tol=7e-13, ref=-14.78558413889751}]
"Be_GAPW.inp" = [{matcher="E_total", tol=7e-13, ref=-14.78558413889751}]
# Single atom isolated function
"Na_atom.inp" = [{matcher="M001", tol=5e-13, ref=-154.80563563671905}]
"Na_atom.inp" = [{matcher="E_total", tol=5e-13, ref=-154.80563563671905}]
#
"h2o_dist.inp" = [{matcher="M001", tol=6e-13, ref=-17.10541211310302}]
"H2S-gapw-gop.inp" = [{matcher="M001", tol=5e-13, ref=-11.25667348799467}]
"H2S-gapw-ot.inp" = [{matcher="M001", tol=1e-12, ref=-11.03318649928833}]
"H2S-gapw-gop-ot.inp" = [{matcher="M001", tol=3e-13, ref=-11.25777225805304}]
"h2o_dist.inp" = [{matcher="E_total", tol=6e-13, ref=-17.10541211310302}]
"H2S-gapw-gop.inp" = [{matcher="E_total", tol=5e-13, ref=-11.25667348799467}]
"H2S-gapw-ot.inp" = [{matcher="E_total", tol=1e-12, ref=-11.03318649928833}]
"H2S-gapw-gop-ot.inp" = [{matcher="E_total", tol=3e-13, ref=-11.25777225805304}]
# XRD total density output to file
"xrd.inp" = []
# TEST GAPW meta functional (was buggy, now corrected. Edit: was wrongly corrected, now OK)
"HF_gapw_TPSS.inp" = [{matcher="M001", tol=1e-10, ref=-100.38256127620652}]
"HF_gapw_TPSS.inp" = [{matcher="E_total", tol=1e-10, ref=-100.38256127620652}]
# GAPW Voronoi integration
"HF_voronoi.inp" = [{matcher="M001", tol=1e-10, ref=-24.76685070840898}]
"HF_all_voronoi.inp" = [{matcher="M001", tol=1e-10, ref=-99.81892929878380}]
"HF_voronoi.inp" = [{matcher="E_total", tol=1e-10, ref=-24.76685070840898}]
"HF_all_voronoi.inp" = [{matcher="E_total", tol=1e-10, ref=-99.81892929878380}]
#EOF

62
tests/QS/regtest-gapw_xc/TEST_FILES.toml
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@ -4,35 +4,35 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# tests GAPW_XC
"CO.inp" = [{matcher="M001", tol=1e-12, ref=-21.82227244820612}]
"Be_GAPW_XC.inp" = [{matcher="M001", tol=1e-12, ref=-14.04219830494389}]
"c8_gapw_xc.inp" = [{matcher="M001", tol=1e-12, ref=-44.14346557343610}]
"c8_pmix_gapw_xc.inp" = [{matcher="M001", tol=1e-12, ref=-44.86126204151856}]
"H2O_allnopaw.inp" = [{matcher="M001", tol=1e-12, ref=-17.12295202726917}]
"h2o_dist.inp" = [{matcher="M001", tol=1e-12, ref=-17.10545419707289}]
"H2O-gapw-xc.inp" = [{matcher="M001", tol=1e-12, ref=-17.16011166267486}]
"H2O-gapw_xc-gth.inp" = [{matcher="M001", tol=1e-12, ref=-17.16004267682267}]
"H2O-gapw-gth-pvh.inp" = [{matcher="M001", tol=1e-12, ref=-17.16011166267486}]
"H2O_Hnopaw_pp.inp" = [{matcher="M001", tol=1e-12, ref=-14.68017866233088}]
"H2O_Onopaw_gop.inp" = [{matcher="M001", tol=1e-12, ref=-17.10812476573591}]
"H2O_Onopaw.inp" = [{matcher="M001", tol=1e-12, ref=-17.10649912839060}]
"H2O_uniform_efield_GAPW.inp" = [{matcher="M001", tol=1e-12, ref=-17.16886463280239}]
"H2S-gapw-gop.inp" = [{matcher="M001", tol=1e-12, ref=-11.25677948394968}]
"H2S-gapw-gop-ot.inp" = [{matcher="M001", tol=1e-12, ref=-11.25781830919806}]
"H2S-gapw.inp" = [{matcher="M001", tol=1e-12, ref=-11.26889653806702}]
"H2S-gapw-ot.inp" = [{matcher="M001", tol=1e-12, ref=-11.03322842961842}]
"He2-all.inp" = [{matcher="M001", tol=1e-12, ref=-5.04694327579292}]
"He2-all-md.inp" = [{matcher="M001", tol=1e-12, ref=-5.05329395966616}]
"HF_all_voronoi.inp" = [{matcher="M001", tol=1e-12, ref=-24.54186566424670}]
"HF_gapw_TPSS.inp" = [{matcher="M001", tol=1e-12, ref=-24.90253989256192}]
"HF_voronoi.inp" = [{matcher="M001", tol=1e-12, ref=-24.76676883471983}]
"H_hf_gapw_forcepaw.inp" = [{matcher="M001", tol=1e-12, ref=-0.42450556971821}]
"H_hf_gapw_nopaw_full.inp" = [{matcher="M001", tol=1e-12, ref=-0.42450556971821}]
"H_hf_gapw_nopaw.inp" = [{matcher="M001", tol=1e-12, ref=-0.42450556971821}]
"Na_atom.inp" = [{matcher="M001", tol=1e-12, ref=-45.82990212711480}]
"H2O_constant_extpot_GAPW.inp" = [{matcher="M001", tol=1e-12, ref=-17.16874448038139}]
"H2O_gpw_full_gapw.inp" = [{matcher="M001", tol=1e-12, ref=-17.10712931509009}]
"H2O_gpw.inp" = [{matcher="M001", tol=1e-12, ref=-17.10712931509009}]
"Li-ROKS.inp" = [{matcher="M001", tol=1e-12, ref=-6.95585820367831}]
"NO2-ROKS.inp" = [{matcher="M001", tol=1e-12, ref=-41.76059265519767}]
"CO.inp" = [{matcher="E_total", tol=1e-12, ref=-21.82227244820612}]
"Be_GAPW_XC.inp" = [{matcher="E_total", tol=1e-12, ref=-14.04219830494389}]
"c8_gapw_xc.inp" = [{matcher="E_total", tol=1e-12, ref=-44.14346557343610}]
"c8_pmix_gapw_xc.inp" = [{matcher="E_total", tol=1e-12, ref=-44.86126204151856}]
"H2O_allnopaw.inp" = [{matcher="E_total", tol=1e-12, ref=-17.12295202726917}]
"h2o_dist.inp" = [{matcher="E_total", tol=1e-12, ref=-17.10545419707289}]
"H2O-gapw-xc.inp" = [{matcher="E_total", tol=1e-12, ref=-17.16011166267486}]
"H2O-gapw_xc-gth.inp" = [{matcher="E_total", tol=1e-12, ref=-17.16004267682267}]
"H2O-gapw-gth-pvh.inp" = [{matcher="E_total", tol=1e-12, ref=-17.16011166267486}]
"H2O_Hnopaw_pp.inp" = [{matcher="E_total", tol=1e-12, ref=-14.68017866233088}]
"H2O_Onopaw_gop.inp" = [{matcher="E_total", tol=1e-12, ref=-17.10812476573591}]
"H2O_Onopaw.inp" = [{matcher="E_total", tol=1e-12, ref=-17.10649912839060}]
"H2O_uniform_efield_GAPW.inp" = [{matcher="E_total", tol=1e-12, ref=-17.16886463280239}]
"H2S-gapw-gop.inp" = [{matcher="E_total", tol=1e-12, ref=-11.25677948394968}]
"H2S-gapw-gop-ot.inp" = [{matcher="E_total", tol=1e-12, ref=-11.25781830919806}]
"H2S-gapw.inp" = [{matcher="E_total", tol=1e-12, ref=-11.26889653806702}]
"H2S-gapw-ot.inp" = [{matcher="E_total", tol=1e-12, ref=-11.03322842961842}]
"He2-all.inp" = [{matcher="E_total", tol=1e-12, ref=-5.04694327579292}]
"He2-all-md.inp" = [{matcher="E_total", tol=1e-12, ref=-5.05329395966616}]
"HF_all_voronoi.inp" = [{matcher="E_total", tol=1e-12, ref=-24.54186566424670}]
"HF_gapw_TPSS.inp" = [{matcher="E_total", tol=1e-12, ref=-24.90253989256192}]
"HF_voronoi.inp" = [{matcher="E_total", tol=1e-12, ref=-24.76676883471983}]
"H_hf_gapw_forcepaw.inp" = [{matcher="E_total", tol=1e-12, ref=-0.42450556971821}]
"H_hf_gapw_nopaw_full.inp" = [{matcher="E_total", tol=1e-12, ref=-0.42450556971821}]
"H_hf_gapw_nopaw.inp" = [{matcher="E_total", tol=1e-12, ref=-0.42450556971821}]
"Na_atom.inp" = [{matcher="E_total", tol=1e-12, ref=-45.82990212711480}]
"H2O_constant_extpot_GAPW.inp" = [{matcher="E_total", tol=1e-12, ref=-17.16874448038139}]
"H2O_gpw_full_gapw.inp" = [{matcher="E_total", tol=1e-12, ref=-17.10712931509009}]
"H2O_gpw.inp" = [{matcher="E_total", tol=1e-12, ref=-17.10712931509009}]
"Li-ROKS.inp" = [{matcher="E_total", tol=1e-12, ref=-6.95585820367831}]
"NO2-ROKS.inp" = [{matcher="E_total", tol=1e-12, ref=-41.76059265519767}]
#EOF

78
tests/QS/regtest-gpw-1/TEST_FILES.toml
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@ -3,33 +3,33 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"Ar.inp" = [{matcher="M001", tol=3e-13, ref=-21.04944231395054}]
"NO2_lsd.inp" = [{matcher="M001", tol=5e-14, ref=-41.80953286582599}]
"Ar.inp" = [{matcher="E_total", tol=3e-13, ref=-21.04944231395054}]
"NO2_lsd.inp" = [{matcher="E_total", tol=5e-14, ref=-41.80953286582599}]
#QS
"Ar-2.inp" = [{matcher="M001", tol=3e-13, ref=-21.04944231395055}]
"Ar-3.inp" = [{matcher="M001", tol=1e-8, ref=-21.04610861679239}]
"Ar-2.inp" = [{matcher="E_total", tol=3e-13, ref=-21.04944231395055}]
"Ar-3.inp" = [{matcher="E_total", tol=1e-8, ref=-21.04610861679239}]
"H2O_tddfpt.inp" = []
"H2O-tddfpt-saop.inp" = [{matcher="M001", tol=1e-13, ref=-17.10443966523756}]
"Ar-4.inp" = [{matcher="M001", tol=4e-13, ref=-21.02354170107187}]
"Ar-5.inp" = [{matcher="M001", tol=4e-13, ref=-20.99356122928001}]
"pyridine.inp" = [{matcher="M001", tol=2e-13, ref=-57.88808976772817}]
"Ar-12.inp" = [{matcher="M001", tol=2.0E-14, ref=-20.98454527375586}]
"H2O-tddfpt-saop.inp" = [{matcher="E_total", tol=1e-13, ref=-17.10443966523756}]
"Ar-4.inp" = [{matcher="E_total", tol=4e-13, ref=-21.02354170107187}]
"Ar-5.inp" = [{matcher="E_total", tol=4e-13, ref=-20.99356122928001}]
"pyridine.inp" = [{matcher="E_total", tol=2e-13, ref=-57.88808976772817}]
"Ar-12.inp" = [{matcher="E_total", tol=2.0E-14, ref=-20.98454527375586}]
# these should in fact have all 'identical' energies
"Ar-6.inp" = [{matcher="M001", tol=2e-13, ref=-63.10192148105194}]
"Ar-7.inp" = [{matcher="M001", tol=2e-13, ref=-63.10192148105187}]
"Ar-8.inp" = [{matcher="M001", tol=2e-13, ref=-63.10192148105187}]
"Ar-6.inp" = [{matcher="E_total", tol=2e-13, ref=-63.10192148105194}]
"Ar-7.inp" = [{matcher="E_total", tol=2e-13, ref=-63.10192148105187}]
"Ar-8.inp" = [{matcher="E_total", tol=2e-13, ref=-63.10192148105187}]
#
"Ar-9.inp" = [{matcher="M001", tol=2e-13, ref=-63.29915444324068}]
"Ar-10.inp" = [{matcher="M001", tol=2e-13, ref=-63.29916456439326}]
"Ar-11.inp" = [{matcher="M001", tol=2e-13, ref=-63.29916456439327}]
"Ar-9.inp" = [{matcher="E_total", tol=2e-13, ref=-63.29915444324068}]
"Ar-10.inp" = [{matcher="E_total", tol=2e-13, ref=-63.29916456439326}]
"Ar-11.inp" = [{matcher="E_total", tol=2e-13, ref=-63.29916456439327}]
# b97grimme and electronic kineitc energy
"Ar-13.inp" = [{matcher="M001", tol=8e-13, ref=-21.19887770475340}]
"Ar-13.inp" = [{matcher="E_total", tol=8e-13, ref=-21.19887770475340}]
# different pseudo style
"K2.inp" = [{matcher="M001", tol=8e-12, ref=-0.37652979317666}]
"H2.inp" = [{matcher="M001", tol=2e-14, ref=-1.06345574964568}]
"K2.inp" = [{matcher="E_total", tol=8e-12, ref=-0.37652979317666}]
"H2.inp" = [{matcher="E_total", tol=2e-14, ref=-1.06345574964568}]
# printing of structure data
"H2O-geoopt.inp" = [{matcher="M001", tol=8e-14, ref=-17.15265559026891}]
"H2O-fixed.inp" = [{matcher="M001", tol=4e-14, ref=-17.15247383327702}]
"H2O-geoopt.inp" = [{matcher="E_total", tol=8e-14, ref=-17.15265559026891}]
"H2O-fixed.inp" = [{matcher="E_total", tol=4e-14, ref=-17.15247383327702}]
"h2o_dip_berry.inp" = [{matcher="M017", tol=1.0E-14, ref=2.9164630}]
"h2o_dip_iso.inp" = [{matcher="M017", tol=1.0E-14, ref=2.8853975}]
#pre-processor
@ -37,41 +37,41 @@
# vdW correction
"vdW_PP_GRIMME.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00291071418172}]
# core_ppl on grid
"core_pp_1.inp" = [{matcher="M001", tol=8e-14, ref=-17.06757316686475}]
"core_pp_2.inp" = [{matcher="M001", tol=3e-14, ref=-16.52445511182576}]
"core_pp_1.inp" = [{matcher="E_total", tol=8e-14, ref=-17.06757316686475}]
"core_pp_2.inp" = [{matcher="E_total", tol=3e-14, ref=-16.52445511182576}]
# vdW correction
"vdW_PP_GRIMME_p1.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00136518419307}]
"vdW_PP_GRIMME_p2.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.03685997321302}]
# finer xc grids
"Ar-fine-1.inp" = [{matcher="M001", tol=4e-14, ref=-21.10344502369165}]
"Ar-fine-1.inp" = [{matcher="E_total", tol=4e-14, ref=-21.10344502369165}]
# a basis none first kind
"H2O-none.inp" = [{matcher="M001", tol=3e-14, ref=-17.64549062000253}]
"H2O-none.inp" = [{matcher="E_total", tol=3e-14, ref=-17.64549062000253}]
# Test printing of sparse matrices without headers
"H2O-noheader.inp" = [{matcher="M001", tol=3e-14, ref=-17.64549062000253}]
"H2O-noheader.inp" = [{matcher="E_total", tol=3e-14, ref=-17.64549062000253}]
# extended pseudopotentials
"h4.t1.inp" = [{matcher="M001", tol=4e-14, ref=-2.09271001057907}]
"h4.t2.inp" = [{matcher="M001", tol=2e-13, ref=-1.16908577343929}]
"h4.t3.inp" = [{matcher="M001", tol=9e-14, ref=-2.02728809228922}]
"h4.t4.inp" = [{matcher="M001", tol=6e-14, ref=2.20545334174384}]
"h4.t5.inp" = [{matcher="M001", tol=4e-14, ref=-2.09271001057907}]
"h2.t1.inp" = [{matcher="M001", tol=9e-14, ref=-1.13667556232085}]
"h2.t2.inp" = [{matcher="M001", tol=5e-14, ref=-1.13667556232085}]
"h4.t1.inp" = [{matcher="E_total", tol=4e-14, ref=-2.09271001057907}]
"h4.t2.inp" = [{matcher="E_total", tol=2e-13, ref=-1.16908577343929}]
"h4.t3.inp" = [{matcher="E_total", tol=9e-14, ref=-2.02728809228922}]
"h4.t4.inp" = [{matcher="E_total", tol=6e-14, ref=2.20545334174384}]
"h4.t5.inp" = [{matcher="E_total", tol=4e-14, ref=-2.09271001057907}]
"h2.t1.inp" = [{matcher="E_total", tol=9e-14, ref=-1.13667556232085}]
"h2.t2.inp" = [{matcher="E_total", tol=5e-14, ref=-1.13667556232085}]
# EV93 xc functional
"Li2-0-SCF-PBE.inp" = [{matcher="M053", tol=2e-14, ref=-3.49794779473645}]
"Li2-1-nSCF-EV.inp" = [{matcher="M053", tol=4e-14, ref=-3.56444711606754}]
"Li2-2-nSCF-EV93.inp" = [{matcher="M053", tol=1.0E-14, ref=-3.88884912686047}]
"Li2-3-nSCF-EV93.inp" = [{matcher="M052", tol=1.0E-14, ref=0.054496680776}]
"Li2-3-nSCF-EV93.inp" = [{matcher="E_gap_DFT_2", tol=1.0E-14, ref=0.054496680776}]
"Li2-4-nSCF-EV93.inp" = [{matcher="M048", tol=1.0E-14, ref=-0.128993904859}]
# debug
"Ne_debug.inp" = [{matcher="M001", tol=1e-13, ref=-34.33457110264323}]
"Ne_debug.inp" = [{matcher="E_total", tol=1e-13, ref=-34.33457110264323}]
# ghost md
"ghost_md.inp" = [{matcher="M001", tol=1.0E-14, ref=0}]
"ghost_md.inp" = [{matcher="E_total", tol=1.0E-14, ref=0}]
#
"hf.inp" = [{matcher="M001", tol=1.0E-10, ref=-19.51410572400417}]
"hf.inp" = [{matcher="E_total", tol=1.0E-10, ref=-19.51410572400417}]
#
"He_PBE.inp" = [{matcher="M001", tol=1.0E-13, ref=-1.14398524502663}]
"He_PBE.inp" = [{matcher="E_total", tol=1.0E-13, ref=-1.14398524502663}]
#
"h2q.inp" = [{matcher="M001", tol=1.0E-10, ref=-0.76162210587786}]
"h2q.inp" = [{matcher="E_total", tol=1.0E-10, ref=-0.76162210587786}]
# Mol Dipole Voronoi
"moldip_voronoi.inp" = [{matcher="M001", tol=1.0E-10, ref=-41.88176215391840}]
"moldip_voronoi.inp" = [{matcher="E_total", tol=1.0E-10, ref=-41.88176215391840}]
#EOF

12
tests/QS/regtest-gpw-2-1/TEST_FILES.toml
View file

@ -8,13 +8,13 @@
"H2-vib_tc.inp" = [{matcher="M062", tol=2e-05, ref=-5.75148845}]
"N2_raman.inp" = [{matcher="M008", tol=1e-05, ref=2662.743559}]
# test thermostats
"H2O-2.inp" = [{matcher="M001", tol=3e-14, ref=-17.14619644944913}]
"H2O-3.inp" = [{matcher="M001", tol=4e-14, ref=-17.14553123442895}]
"H2O-4.inp" = [{matcher="M001", tol=3e-14, ref=-17.14677584577026}]
"H2O-2.inp" = [{matcher="E_total", tol=3e-14, ref=-17.14619644944913}]
"H2O-3.inp" = [{matcher="E_total", tol=4e-14, ref=-17.14553123442895}]
"H2O-4.inp" = [{matcher="E_total", tol=3e-14, ref=-17.14677584577026}]
# core ham bug
"ZrO.inp" = [{matcher="M001", tol=5e-14, ref=-62.20561057734427}]
"ZrO.inp" = [{matcher="E_total", tol=5e-14, ref=-62.20561057734427}]
# new xc routines
"Ar-12.inp" = [{matcher="M001", tol=3e-13, ref=-21.042519995759061}]
"Ar-13.inp" = [{matcher="M001", tol=8e-13, ref=-21.12624107439710}]
"Ar-12.inp" = [{matcher="E_total", tol=3e-13, ref=-21.042519995759061}]
"Ar-13.inp" = [{matcher="E_total", tol=8e-13, ref=-21.12624107439710}]
# Metadynamics and restart of metadynamics
#EOF

16
tests/QS/regtest-gpw-2-2/TEST_FILES.toml
View file

@ -1,13 +1,13 @@
"H2O-meta_kinds.inp" = [{matcher="M001", tol=4e-14, ref=-17.16166674842984}]
"H2O-meta.inp" = [{matcher="M001", tol=2e-14, ref=-17.16168353866058}]
"H2O-meta_res0.inp" = [{matcher="M001", tol=4e-14, ref=-17.16173774136890}]
"H2O-meta_res1.inp" = [{matcher="M001", tol=3e-14, ref=-17.16200759021129}]
"H2O-meta_res2.inp" = [{matcher="M001", tol=1.0E-14, ref=-17.16019189141385}]
"H2O-meta_res3.inp" = [{matcher="M001", tol=3e-14, ref=-17.16211383662706}]
"H2O-meta_kinds.inp" = [{matcher="E_total", tol=4e-14, ref=-17.16166674842984}]
"H2O-meta.inp" = [{matcher="E_total", tol=2e-14, ref=-17.16168353866058}]
"H2O-meta_res0.inp" = [{matcher="E_total", tol=4e-14, ref=-17.16173774136890}]
"H2O-meta_res1.inp" = [{matcher="E_total", tol=3e-14, ref=-17.16200759021129}]
"H2O-meta_res2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-17.16019189141385}]
"H2O-meta_res3.inp" = [{matcher="E_total", tol=3e-14, ref=-17.16211383662706}]
# tpss
"H2O-tpss.inp" = [{matcher="M001", tol=2e-13, ref=-34.47564039700952}]
"H2O-tpss.inp" = [{matcher="E_total", tol=2e-13, ref=-34.47564039700952}]
# tpss new input
"H2O-tpss_new.inp" = [{matcher="M001", tol=2e-13, ref=-34.47564039700952}]
"H2O-tpss_new.inp" = [{matcher="E_total", tol=2e-13, ref=-34.47564039700952}]
# farming
"farming.inp" = []
#more checking on metadynamics RESTART

18
tests/QS/regtest-gpw-2-3/TEST_FILES.toml
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@ -7,17 +7,17 @@
"hcn_ts_fix_y.inp" = [{matcher="M064", tol=1e-14, ref=-0.0003000000}]
"hcn_ts_fix_z.inp" = [{matcher="M065", tol=1e-14, ref=0.0000000000}]
# chain of two coordination numbers
"hcn_md.inp" = [{matcher="M001", tol=6e-14, ref=-16.50121471895406}]
"hcn_meta_coord.inp" = [{matcher="M001", tol=6e-14, ref=-16.65113632013810}]
"hcn_meta_chaincoord.inp" = [{matcher="M001", tol=2e-13, ref=-16.64019903493714}]
"hcn_meta_chaincoord_kind.inp" = [{matcher="M001", tol=2e-13, ref=-16.64019903493714}]
"hcn_md.inp" = [{matcher="E_total", tol=6e-14, ref=-16.50121471895406}]
"hcn_meta_coord.inp" = [{matcher="E_total", tol=6e-14, ref=-16.65113632013810}]
"hcn_meta_chaincoord.inp" = [{matcher="E_total", tol=2e-13, ref=-16.64019903493714}]
"hcn_meta_chaincoord_kind.inp" = [{matcher="E_total", tol=2e-13, ref=-16.64019903493714}]
# Population colvar
"H2O_meta_pop.inp" = [{matcher="M001", tol=5e-08, ref=-17.155197480118499}]
"H2O_meta_pop.inp" = [{matcher="E_total", tol=5e-08, ref=-17.155197480118499}]
# Metadynamics with langevin on COLVAR
"H2O_meta_langevin.inp" = [{matcher="M001", tol=2e-07, ref=-17.16840571384963}]
"H2O_meta_langevin.inp" = [{matcher="E_total", tol=2e-07, ref=-17.16840571384963}]
#gyration radius
"Au13ico_mtd.inp" = [{matcher="M001", tol=5e-13, ref=-433.32355790139007}]
"Au13ico_mtd.inp" = [{matcher="E_total", tol=5e-13, ref=-433.32355790139007}]
# rmsd AB
"Au12_rmsd_AB_mtd.inp" = [{matcher="M001", tol=3e-11, ref=-397.79481882168199}]
"Au12_rmsd_A_mtd.inp" = [{matcher="M001", tol=2e-11, ref=-397.77606999996829}]
"Au12_rmsd_AB_mtd.inp" = [{matcher="E_total", tol=3e-11, ref=-397.79481882168199}]
"Au12_rmsd_A_mtd.inp" = [{matcher="E_total", tol=2e-11, ref=-397.77606999996829}]
#EOF

64
tests/QS/regtest-gpw-3/TEST_FILES.toml
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@ -4,20 +4,20 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# Martyna-Tuckerman 3D
"H+.inp" = [{matcher="M001", tol=3e-11, ref=0.018426233707780001}]
"H+.TI.inp" = [{matcher="M001", tol=3e-11, ref=0.018426233707780001}]
"He2H-.inp" = [{matcher="M001", tol=3e-08, ref=-0.64219584186817003}]
"H+.inp" = [{matcher="E_total", tol=3e-11, ref=0.018426233707780001}]
"H+.TI.inp" = [{matcher="E_total", tol=3e-11, ref=0.018426233707780001}]
"He2H-.inp" = [{matcher="E_total", tol=3e-08, ref=-0.64219584186817003}]
# Bloechl decoupling technique
"H+-bloechl.inp" = [{matcher="M001", tol=6e-11, ref=0.018423285333850001}]
"He2H-bloechl-md.inp" = [{matcher="M001", tol=2e-05, ref=-0.53855807719486004}]
"He2H-bloechl.inp" = [{matcher="M001", tol=9e-12, ref=-0.33998448719952001}]
"H2O-bloechl.inp" = [{matcher="M001", tol=2e-13, ref=-17.15579833528768}]
"H2O-bloechl-Spl.inp" = [{matcher="M001", tol=3e-13, ref=-17.15578542650509}]
"H2O-bloechl-restraint.inp" = [{matcher="M001", tol=3e-12, ref=-17.14839328266115}]
"H+-bloechl.inp" = [{matcher="E_total", tol=6e-11, ref=0.018423285333850001}]
"He2H-bloechl-md.inp" = [{matcher="E_total", tol=2e-05, ref=-0.53855807719486004}]
"He2H-bloechl.inp" = [{matcher="E_total", tol=9e-12, ref=-0.33998448719952001}]
"H2O-bloechl.inp" = [{matcher="E_total", tol=2e-13, ref=-17.15579833528768}]
"H2O-bloechl-Spl.inp" = [{matcher="E_total", tol=3e-13, ref=-17.15578542650509}]
"H2O-bloechl-restraint.inp" = [{matcher="E_total", tol=3e-12, ref=-17.14839328266115}]
# S**2
"CN.inp" = [{matcher="M004", tol=1.0E-14, ref=0.751382}]
# testing of distributed rs grids
"rsgrid-dist-1.inp" = [{matcher="M001", tol=3e-11, ref=-1.71460241038275}]
"rsgrid-dist-1.inp" = [{matcher="E_total", tol=3e-11, ref=-1.71460241038275}]
#BSSE
"2H2O_bsse.inp" = [{matcher="M005", tol=1.0E-14, ref=-0.000221}]
"2H2O_bsse_r.inp" = [{matcher="M005", tol=1.0E-14, ref=-0.000221}]
@ -27,44 +27,44 @@
"3H2O_bsse_multi_LIST.inp" = [{matcher="M005", tol=1.0E-14, ref=-1.271011}]
"OH-H2O-bsse.inp" = [{matcher="M005", tol=1.0E-14, ref=-0.112213}]
# Langevin dynamics
"H2O-langevin-1.inp" = [{matcher="M001", tol=2e-14, ref=-17.14549194468292}]
"H2O-langevin-2.inp" = [{matcher="M001", tol=1.0E-14, ref=-17.14566019286764}]
"H2O-langevin-1.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14549194468292}]
"H2O-langevin-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-17.14566019286764}]
#Ref grid
"H2O-ref-1.inp" = [{matcher="M001", tol=2e-14, ref=-17.14023455320299}]
"H2O-ref-2.inp" = [{matcher="M001", tol=3e-14, ref=-17.14023455845739}]
"H2O-ref-1.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14023455320299}]
"H2O-ref-2.inp" = [{matcher="E_total", tol=3e-14, ref=-17.14023455845739}]
# All-to-all single communication in parallel runs
"H2O-ata.inp" = [{matcher="M001", tol=2e-08, ref=-17.14619639410385}]
"H2O-ata.inp" = [{matcher="E_total", tol=2e-08, ref=-17.14619639410385}]
# Lowdin charges
"CN-lowdin.inp" = [{matcher="M041", tol=1.0E-14, ref=1.000000}]
# High-spin restricted open Kohn-Sham
"H-ROKS.inp" = [{matcher="M001", tol=4e-14, ref=-0.47437344093798}]
"N-ROKS.inp" = [{matcher="M001", tol=2e-13, ref=-9.72861898224368}]
"O2-ROKS.inp" = [{matcher="M001", tol=1.0E-14, ref=-31.86289250218324}]
"H-ROKS.inp" = [{matcher="E_total", tol=4e-14, ref=-0.47437344093798}]
"N-ROKS.inp" = [{matcher="E_total", tol=2e-13, ref=-9.72861898224368}]
"O2-ROKS.inp" = [{matcher="E_total", tol=1.0E-14, ref=-31.86289250218324}]
# Onsager Model
"H+solv1.inp" = [{matcher="M001", tol=3e-12, ref=-0.10460403923644}]
"H2O-solv.inp" = [{matcher="M001", tol=2e-12, ref=-14.76967241543246}]
"H2O-solv2.inp" = [{matcher="M001", tol=2e-12, ref=-14.76967241543246}]
"H+solv1.inp" = [{matcher="E_total", tol=3e-12, ref=-0.10460403923644}]
"H2O-solv.inp" = [{matcher="E_total", tol=2e-12, ref=-14.76967241543246}]
"H2O-solv2.inp" = [{matcher="E_total", tol=2e-12, ref=-14.76967241543246}]
#XC_FUN NONE
"H2O-xc_none.inp" = [{matcher="M001", tol=5e-14, ref=-13.34544293762806}]
"H2O-xc_none.inp" = [{matcher="E_total", tol=5e-14, ref=-13.34544293762806}]
# ghost atom dynamics
"dynamics.inp" = [{matcher="M001", tol=8e-09, ref=-15.53408184176079}]
"dynamics.inp" = [{matcher="E_total", tol=8e-09, ref=-15.53408184176079}]
# RESP charges
"CH3OH.inp" = []
# distributed non-ortho grids
"rsgrid-dist-2.inp" = [{matcher="M001", tol=3e-14, ref=-17.15330028606829}]
"rsgrid-dist-2.inp" = [{matcher="E_total", tol=3e-14, ref=-17.15330028606829}]
# also write wavefunctions
"rsgrid-dist-3.inp" = [{matcher="M001", tol=1e-13, ref=-16.47649111001175}]
"rsgrid-dist-3.inp" = [{matcher="E_total", tol=1e-13, ref=-16.47649111001175}]
# ghost atom dynamics at high cutoff highlights problems
"dynamics-2.inp" = [{matcher="M001", tol=2e-13, ref=-17.19699427513456}]
"ghost_overlap.inp" = [{matcher="M001", tol=7e-14, ref=-17.10554013359490}]
"ghost_overlap_vdw.inp" = [{matcher="M001", tol=7e-14, ref=-17.10561530430219}]
"dynamics-2.inp" = [{matcher="E_total", tol=2e-13, ref=-17.19699427513456}]
"ghost_overlap.inp" = [{matcher="E_total", tol=7e-14, ref=-17.10554013359490}]
"ghost_overlap_vdw.inp" = [{matcher="E_total", tol=7e-14, ref=-17.10561530430219}]
# Population analyses
"NO2-mulliken.inp" = [{matcher="M041", tol=1.0E-14, ref=1.000000}]
"NO2-lowdin.inp" = [{matcher="M041", tol=1.0E-14, ref=1.000000}]
# Test the new option relax_multiplicity
"O2-UKS-GPW-relax_multip.inp" = [{matcher="M001", tol=5.0E-14, ref=-31.86509210053504}]
"H2O-UKS-GPW-relax_multip.inp" = [{matcher="M001", tol=1e-13, ref=-17.15478069242800}]
"O2-UKS-OTdiag-relax_multip.inp" = [{matcher="M001", tol=5e-14, ref=-31.86509209577858}]
"O2-UKS-GPW-relax_multip.inp" = [{matcher="E_total", tol=5.0E-14, ref=-31.86509210053504}]
"H2O-UKS-GPW-relax_multip.inp" = [{matcher="E_total", tol=1e-13, ref=-17.15478069242800}]
"O2-UKS-OTdiag-relax_multip.inp" = [{matcher="E_total", tol=5e-14, ref=-31.86509209577858}]
# Test reading LnPP2
"CeO2.inp" = [{matcher="M001", tol=1e-12, ref=-64.41562845141048}]
"CeO2.inp" = [{matcher="E_total", tol=1e-12, ref=-64.41562845141048}]
#EOF

74
tests/QS/regtest-gpw-4/TEST_FILES.toml
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@ -4,74 +4,74 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# isokinetic ensemble
"H2O-5.inp" = [{matcher="M001", tol=2e-14, ref=-17.14546535886802}]
"H2O-5.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14546535886802}]
# the added_MOs keyword
"H2O-6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}]
"H2O-6.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14603641519601}]
# tests BFGS and LBFGS and CG
"H2-geo-1.inp" = [{matcher="M001", tol=3e-11, ref=-0.58531808517407002}]
"H2-geo-2.inp" = [{matcher="M001", tol=2e-14, ref=-1.12365243716354}]
"H2-geo-3.inp" = [{matcher="M001", tol=4e-14, ref=-1.12364549811055}]
"H2-geo-4.inp" = [{matcher="M001", tol=8e-13, ref=-1.09108573600833}]
"H2-geo-5.inp" = [{matcher="M001", tol=1E-11, ref=-1.15154865139492}]
"H2-geo-1.inp" = [{matcher="E_total", tol=3e-11, ref=-0.58531808517407002}]
"H2-geo-2.inp" = [{matcher="E_total", tol=2e-14, ref=-1.12365243716354}]
"H2-geo-3.inp" = [{matcher="E_total", tol=4e-14, ref=-1.12364549811055}]
"H2-geo-4.inp" = [{matcher="E_total", tol=8e-13, ref=-1.09108573600833}]
"H2-geo-5.inp" = [{matcher="E_total", tol=1E-11, ref=-1.15154865139492}]
# some problems with CU
"Cu.inp" = [{matcher="M001", tol=5.0E-14, ref=-64.51883502594850}]
"Cu.inp" = [{matcher="E_total", tol=5.0E-14, ref=-64.51883502594850}]
# test derivatives and keywords
"H2O-debug-1.inp" = [{matcher="M001", tol=3e-14, ref=-8.12084591824419}]
"H2O-debug-2.inp" = [{matcher="M001", tol=1.0E-14, ref=-16.00183627257292}]
"H2O-debug-3.inp" = [{matcher="M001", tol=4e-14, ref=-15.74262975093193}]
"H2O-debug-4.inp" = [{matcher="M001", tol=4e-14, ref=-15.74262975093193}]
"H2O-debug-1.inp" = [{matcher="E_total", tol=3e-14, ref=-8.12084591824419}]
"H2O-debug-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-16.00183627257292}]
"H2O-debug-3.inp" = [{matcher="E_total", tol=4e-14, ref=-15.74262975093193}]
"H2O-debug-4.inp" = [{matcher="E_total", tol=4e-14, ref=-15.74262975093193}]
"H2O-debug-5.inp" = [{matcher="M086", tol=4e-10, ref=-0.535129866059}]
"H2O-debug-6.inp" = [{matcher="M086", tol=4e-10, ref=-0.535125994114}]
"H2O-debug-7.inp" = [{matcher="M001", tol=4e-12, ref=-34.01122049558151}]
"H2O-debug-7.inp" = [{matcher="E_total", tol=4e-12, ref=-34.01122049558151}]
"H2O-debug-8.inp" = [{matcher="M086", tol=4e-10, ref=-0.482971230807}]
# new colvar
"C2H4-meta.inp" = [{matcher="M001", tol=7e-14, ref=-14.34735860769572}]
"C2H4-meta.inp" = [{matcher="E_total", tol=7e-14, ref=-14.34735860769572}]
# improved atomic_kind
"test-pdb.inp" = [{matcher="M001", tol=4e-12, ref=-115.77996962516318}]
"test-pdb.inp" = [{matcher="E_total", tol=4e-12, ref=-115.77996962516318}]
# Spin density DDAP charges
"H2O+SC.inp" = []
# spin restraint
"spin_restraint.inp" = [{matcher="M001", tol=9e-11, ref=-4.6386880246752602}]
"spin_restraint.inp" = [{matcher="E_total", tol=9e-11, ref=-4.6386880246752602}]
#New grouping colvar
"H2O-meta_g.inp" = [{matcher="M001", tol=2e-14, ref=-17.16168353866058}]
"H2O-meta_g.inp" = [{matcher="E_total", tol=2e-14, ref=-17.16168353866058}]
#Colvar for hydronium
"H2O-meta_hydro.inp" = [{matcher="M001", tol=1e-12, ref=-77.65379785769734}]
"H2O-meta_hydro.inp" = [{matcher="E_total", tol=1e-12, ref=-77.65379785769734}]
#NPT ensemble with QS
"H2O-7.inp" = [{matcher="M001", tol=3e-14, ref=-17.14737299451047}]
"H2O-7.inp" = [{matcher="E_total", tol=3e-14, ref=-17.14737299451047}]
#test wavelet based poisson solver for different boundary conditions
"H2O_wavelet_free.inp" = [{matcher="M001", tol=2e-13, ref=-16.59417144640717}]
"H2O_wavelet_free2.inp" = [{matcher="M001", tol=4e-13, ref=-16.58217277110943}]
"H2O_wavelet_XZ.inp" = [{matcher="M001", tol=3e-14, ref=-16.58705134722980}]
"H2O_wavelet_free.inp" = [{matcher="E_total", tol=2e-13, ref=-16.59417144640717}]
"H2O_wavelet_free2.inp" = [{matcher="E_total", tol=4e-13, ref=-16.58217277110943}]
"H2O_wavelet_XZ.inp" = [{matcher="E_total", tol=3e-14, ref=-16.58705134722980}]
#function to compute splined values - distributed grids
"NO2-EFG-1.inp" = [{matcher="M019", tol=7e-09, ref=0.2895206349779316}]
"H2O-8.inp" = [{matcher="M001", tol=6e-13, ref=-16.99998002342145}]
"H2O-9.inp" = [{matcher="M001", tol=5e-13, ref=-17.16151288984377}]
"H2O-8.inp" = [{matcher="E_total", tol=6e-13, ref=-16.99998002342145}]
"H2O-9.inp" = [{matcher="E_total", tol=5e-13, ref=-17.16151288984377}]
# a system with a very small (1x1) KS matrix
"H.inp" = [{matcher="M001", tol=2e-13, ref=-0.40345508311902}]
"H.inp" = [{matcher="E_total", tol=2e-13, ref=-0.40345508311902}]
# one (ghost) atom has no basis set associated
"basis_none_1.inp" = [{matcher="M001", tol=3e-12, ref=-17.10569678759877}]
"basis_none_2.inp" = [{matcher="M001", tol=2e-12, ref=-17.11076726695875}]
"basis_none_1.inp" = [{matcher="E_total", tol=3e-12, ref=-17.10569678759877}]
"basis_none_2.inp" = [{matcher="E_total", tol=2e-12, ref=-17.11076726695875}]
# cell opt with a restart
"cell-1.inp" = [{matcher="M007", tol=1.0E-14, ref=-21.0495583581}]
"cell-2.inp" = [{matcher="M007", tol=1.0E-14, ref=-21.0496558677}]
#multiple ddapc restraints
"He3_multi_ddapc.inp" = [{matcher="M001", tol=3e-09, ref=-7.33496694404064}]
"He3_multi_ddapc.inp" = [{matcher="E_total", tol=3e-09, ref=-7.33496694404064}]
#many added MOS with LSD
"N.inp" = [{matcher="M001", tol=2e-13, ref=-9.66927782045851}]
"N_notfixedMM.inp" = [{matcher="M001", tol=2e-13, ref=-9.66080047890004}]
"N.inp" = [{matcher="E_total", tol=2e-13, ref=-9.66927782045851}]
"N_notfixedMM.inp" = [{matcher="E_total", tol=2e-13, ref=-9.66080047890004}]
#new diagonalization
"h2o-otdiag.inp" = [{matcher="M001", tol=8e-13, ref=-17.09951347030708}]
"h2o-diag.inp" = [{matcher="M001", tol=6e-14, ref=-16.10105776251690}]
"h2o-diag-sub.inp" = [{matcher="M001", tol=6e-14, ref=-17.10796281427774}]
"h2o-otdiag-lsd.inp" = [{matcher="M001", tol=1E-13, ref=-12.43939517338400}]
"h2o-otdiag.inp" = [{matcher="E_total", tol=8e-13, ref=-17.09951347030708}]
"h2o-diag.inp" = [{matcher="E_total", tol=6e-14, ref=-16.10105776251690}]
"h2o-diag-sub.inp" = [{matcher="E_total", tol=6e-14, ref=-17.10796281427774}]
"h2o-otdiag-lsd.inp" = [{matcher="E_total", tol=1E-13, ref=-12.43939517338400}]
#external electrostatic field
"H2O-extpot.inp" = [{matcher="M011", tol=2e-12, ref=-17.140002715561561}]
"H-extpot.inp" = [{matcher="M011", tol=1e-12, ref=0.367583149161544}]
"H2O-analytic_vee.inp" = [{matcher="M011", tol=3e-12, ref=-17.165089831918642}]
"H2O-read_cube.inp" = [{matcher="M011", tol=3e-12, ref=-17.165069594404645}]
# welltempered metadynamics
"2H2O_meta_welltemp.inp" = [{matcher="M001", tol=8e-14, ref=-34.16302155139748}]
"ND3_meta_welltemp.inp" = [{matcher="M001", tol=2e-14, ref=-11.80921591725154}]
"2H2O_meta_welltemp.inp" = [{matcher="E_total", tol=8e-14, ref=-34.16302155139748}]
"ND3_meta_welltemp.inp" = [{matcher="E_total", tol=2e-14, ref=-11.80921591725154}]
# gapw + npt
"H2O-gapw.inp" = [{matcher="M001", tol=3e-14, ref=-17.138804316237351}]
"H2O-gapw.inp" = [{matcher="E_total", tol=3e-14, ref=-17.138804316237351}]
#EOF

40
tests/QS/regtest-gpw-5/TEST_FILES.toml
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@ -4,27 +4,27 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# mixing procedures nr. 1
"si8_pmix.inp" = [{matcher="M001", tol=7e-14, ref=-31.29234300650718}]
"si8_kerker.inp" = [{matcher="M001", tol=1e-13, ref=-31.15224294859119}]
"si8_pulay.inp" = [{matcher="M001", tol=2e-13, ref=-31.16058546019718}]
"si8_broy.inp" = [{matcher="M001", tol=7e-14, ref=-31.14863007620936}]
"si8_pulay_md.inp" = [{matcher="M001", tol=4e-11, ref=-31.16216174849309}]
"si8_pulay_skip.inp" = [{matcher="M001", tol=5e-14, ref=-31.16145405092692}]
"si8_pmix.inp" = [{matcher="E_total", tol=7e-14, ref=-31.29234300650718}]
"si8_kerker.inp" = [{matcher="E_total", tol=1e-13, ref=-31.15224294859119}]
"si8_pulay.inp" = [{matcher="E_total", tol=2e-13, ref=-31.16058546019718}]
"si8_broy.inp" = [{matcher="E_total", tol=7e-14, ref=-31.14863007620936}]
"si8_pulay_md.inp" = [{matcher="E_total", tol=4e-11, ref=-31.16216174849309}]
"si8_pulay_skip.inp" = [{matcher="E_total", tol=5e-14, ref=-31.16145405092692}]
# cholesky methods
"si8_pulay_reduce.inp" = [{matcher="M001", tol=2e-13, ref=-31.16058546019707}]
"si8_pulay_restore.inp" = [{matcher="M001", tol=2e-13, ref=-31.16058546019718}]
"si8_pulay_inverse.inp" = [{matcher="M001", tol=2e-13, ref=-31.16058546019690}]
"si8_pulay_inv_dbcsr.inp" = [{matcher="M001", tol=3e-13, ref=-31.16058546019509}]
"si8_pulay_off.inp" = [{matcher="M001", tol=7e-13, ref=-31.16058546128284}]
"si8_pulay_reduce.inp" = [{matcher="E_total", tol=2e-13, ref=-31.16058546019707}]
"si8_pulay_restore.inp" = [{matcher="E_total", tol=2e-13, ref=-31.16058546019718}]
"si8_pulay_inverse.inp" = [{matcher="E_total", tol=2e-13, ref=-31.16058546019690}]
"si8_pulay_inv_dbcsr.inp" = [{matcher="E_total", tol=3e-13, ref=-31.16058546019509}]
"si8_pulay_off.inp" = [{matcher="E_total", tol=7e-13, ref=-31.16058546128284}]
#
"si8_pmix_nosmear_mocubes.inp" = [{matcher="M001", tol=5e-13, ref=-31.18760296986724}]
"si8_pulay_mocubes.inp" = [{matcher="M001", tol=5e-13, ref=-31.16058546019718}]
"si8_pmix_nosmear_mocubes.inp" = [{matcher="E_total", tol=5e-13, ref=-31.18760296986724}]
"si8_pulay_mocubes.inp" = [{matcher="E_total", tol=5e-13, ref=-31.16058546019718}]
#
"si7c_kerker_test4.inp" = [{matcher="M001", tol=5e-13, ref=-32.89224024014218}]
"si7c_kerker_test4_nopmix.inp" = [{matcher="M001", tol=5e-13, ref=-32.96309487122836}]
"si7c_pulay_gapw.inp" = [{matcher="M001", tol=5e-13, ref=-32.83223837803978}]
"si7c_broy_gapw.inp" = [{matcher="M001", tol=5e-13, ref=-32.75458171207599}]
"si7c_broy_gapw_a04_atomic.inp" = [{matcher="M001", tol=5e-13, ref=-32.84004749683221}]
"si7c_broy_gapw_a04_restart.inp" = [{matcher="M001", tol=5e-13, ref=-32.70494373739007}]
"si7c_broy_gapw_a04_nopmix.inp" = [{matcher="M001", tol=5e-13, ref=-32.84202168873963}]
"si7c_kerker_test4.inp" = [{matcher="E_total", tol=5e-13, ref=-32.89224024014218}]
"si7c_kerker_test4_nopmix.inp" = [{matcher="E_total", tol=5e-13, ref=-32.96309487122836}]
"si7c_pulay_gapw.inp" = [{matcher="E_total", tol=5e-13, ref=-32.83223837803978}]
"si7c_broy_gapw.inp" = [{matcher="E_total", tol=5e-13, ref=-32.75458171207599}]
"si7c_broy_gapw_a04_atomic.inp" = [{matcher="E_total", tol=5e-13, ref=-32.84004749683221}]
"si7c_broy_gapw_a04_restart.inp" = [{matcher="E_total", tol=5e-13, ref=-32.70494373739007}]
"si7c_broy_gapw_a04_nopmix.inp" = [{matcher="E_total", tol=5e-13, ref=-32.84202168873963}]
#EOF

2
tests/QS/regtest-gpw-6-2/TEST_FILES.toml
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@ -3,7 +3,7 @@
"si8_noort_broy_wc_jacobi_ene1.inp" = [{matcher="M023", tol=7e-04, ref=153.02482717820001}]
"si8_noort_broy_wc_direct_ene.inp" = [{matcher="M023", tol=2E-9, ref=555.1771778293}]
#
"si8_lsd_broy_stm.inp" = [{matcher="M001", tol=2e-13, ref=-30.92831595126394}]
"si8_lsd_broy_stm.inp" = [{matcher="E_total", tol=2e-13, ref=-30.92831595126394}]
"si8_lsd_broy_wc_ene.inp" = [{matcher="M023", tol=2e-09, ref=1440.4655686718}]
"si8_lsd_broy_wc.inp" = [{matcher="M023", tol=5e-09, ref=2032.3788474873}]
#EOF

6
tests/QS/regtest-gpw-6-3/TEST_FILES.toml
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@ -3,7 +3,7 @@
"si8_lsd_broy_wc_list_rst.inp" = [{matcher="M023", tol=4e-10, ref=991.9475824044}]
"si8_lsd_broy_fm0.2.inp" = [{matcher="M048", tol=1.0E-14, ref=-0.050162}]
#
"c8_kerker.inp" = [{matcher="M001", tol=1e-13, ref=-44.11857062837854}]
"c8_pmix.inp" = [{matcher="M001", tol=2e-13, ref=-43.56688833744322}]
"c8_pmix_gapw.inp" = [{matcher="M001", tol=5e-14, ref=-41.11266625407779}]
"c8_kerker.inp" = [{matcher="E_total", tol=1e-13, ref=-44.11857062837854}]
"c8_pmix.inp" = [{matcher="E_total", tol=2e-13, ref=-43.56688833744322}]
"c8_pmix_gapw.inp" = [{matcher="E_total", tol=5e-14, ref=-41.11266625407779}]
#EOF

16
tests/QS/regtest-gpw-6-4/TEST_FILES.toml
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@ -1,13 +1,13 @@
"c8_kerker_gapw.inp" = [{matcher="M001", tol=5e-14, ref=-42.05131513664231}]
"c8_kerker_gapw.inp" = [{matcher="E_total", tol=5e-14, ref=-42.05131513664231}]
#
"c8_broy.inp" = [{matcher="M001", tol=2e-13, ref=-43.77621008751571}]
"c8_broy_gop.inp" = [{matcher="M001", tol=9e-07, ref=-44.221327896913358}]
"c8_broy_gapw.inp" = [{matcher="M001", tol=5e-14, ref=-41.31719460954863}]
"c8_broy_gapw_gop.inp" = [{matcher="M001", tol=1E-6, ref=-41.827392396518212}]
"c8_broy.inp" = [{matcher="E_total", tol=2e-13, ref=-43.77621008751571}]
"c8_broy_gop.inp" = [{matcher="E_total", tol=9e-07, ref=-44.221327896913358}]
"c8_broy_gapw.inp" = [{matcher="E_total", tol=5e-14, ref=-41.31719460954863}]
"c8_broy_gapw_gop.inp" = [{matcher="E_total", tol=1E-6, ref=-41.827392396518212}]
# NLCC corrected pseudos with forces
"Ne_nlcc_md.inp" = [{matcher="M001", tol=2e-13, ref=-70.152540242702045}]
"Ne_nlcc_md.inp" = [{matcher="E_total", tol=2e-13, ref=-70.152540242702045}]
# diagonalization library
"c8_broy_elpa.inp" = [{matcher="M001", tol=3e-12, ref=-43.77621008751571}]
"c8_broy_elpa.inp" = [{matcher="E_total", tol=3e-12, ref=-43.77621008751571}]
# NLCC corrected pseudos with forces for GAPW
"Ne_GAPW_nlcc_md.inp" = [{matcher="M001", tol=2e-13, ref=-70.170280255455950}]
"Ne_GAPW_nlcc_md.inp" = [{matcher="E_total", tol=2e-13, ref=-70.170280255455950}]
#EOF

8
tests/QS/regtest-gpw-7/TEST_FILES.toml
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@ -1,11 +1,11 @@
# Krylov space refiniment
"si8_pmix_otdiag.inp" = [{matcher="M001", tol=7e-14, ref=-30.949792164003490}]
"si8_broy_kry.inp" = [{matcher="M001", tol=2e-10, ref=-31.065344498161199}]
"si8_broy_kry_r.inp" = [{matcher="M001", tol=4e-10, ref=-31.065371268044029}]
"si8_pmix_otdiag.inp" = [{matcher="E_total", tol=7e-14, ref=-30.949792164003490}]
"si8_broy_kry.inp" = [{matcher="E_total", tol=2e-10, ref=-31.065344498161199}]
"si8_broy_kry_r.inp" = [{matcher="E_total", tol=4e-10, ref=-31.065371268044029}]
#metadyn with min displacement
"H2O-meta-mindisp.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.171442928645E+02}]
"H2O-meta-mindisp2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.171500041401E+02}]
# smearing and g-space mixing with LSD
"si8_broy_lsd.inp" = [{matcher="M001", tol=7e-14, ref=-31.1486300767991900}]
"si8_broy_lsd.inp" = [{matcher="E_total", tol=7e-14, ref=-31.1486300767991900}]
"md-01.inp" = [{matcher="M002", tol=1.0E-10, ref=-0.116386167908E+01}]
#EOF

32
tests/QS/regtest-gpw-8/TEST_FILES.toml
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@ -1,27 +1,27 @@
# bugs in berry phase dipole
"bug_ai_moments.inp" = [{matcher="M039", tol=1.0E-08, ref=0.2839176}]
#
"si8_broy_stm.inp" = [{matcher="M001", tol=2e-13, ref=-30.92831595126399}]
"si8_broy_stm.inp" = [{matcher="E_total", tol=2e-13, ref=-30.92831595126399}]
"si8_broy_wc.inp" = [{matcher="M023", tol=2e-03, ref=1902.1967139926}]
"si8_broy_wc_crazy.inp" = [{matcher="M023", tol=2e-06, ref=149.9751539129}]
"si8_broy_wc_crazy_ene.inp" = [{matcher="M023", tol=2e-06, ref=154.4040134571}]
# block Davidson diagonalization
"si8_broy_dav_t300.inp" = [{matcher="M001", tol=6e-12, ref=-30.971242894115930}]
"si8_broy_dav_t300_r.inp" = [{matcher="M001", tol=1e-13, ref=-31.065361047969130}]
"si8_broy_dav_t5000_r.inp" = [{matcher="M001", tol=2e-10, ref=-31.158514641268031}]
"si8_broy_dav_t300_lsd.inp" = [{matcher="M001", tol=1e-13, ref=-30.973002070972000}]
"si8_broy_std_md.inp" = [{matcher="M001", tol=6e-14, ref=-31.065487707035060}]
"si8_broy_dav_md.inp" = [{matcher="M001", tol=2e-13, ref=-31.072835506867970}]
"si8_broy_davsparse_md.inp" = [{matcher="M001", tol=5e-14, ref=-31.066076032740830}]
"si8_broy_dav_t300.inp" = [{matcher="E_total", tol=6e-12, ref=-30.971242894115930}]
"si8_broy_dav_t300_r.inp" = [{matcher="E_total", tol=1e-13, ref=-31.065361047969130}]
"si8_broy_dav_t5000_r.inp" = [{matcher="E_total", tol=2e-10, ref=-31.158514641268031}]
"si8_broy_dav_t300_lsd.inp" = [{matcher="E_total", tol=1e-13, ref=-30.973002070972000}]
"si8_broy_std_md.inp" = [{matcher="E_total", tol=6e-14, ref=-31.065487707035060}]
"si8_broy_dav_md.inp" = [{matcher="E_total", tol=2e-13, ref=-31.072835506867970}]
"si8_broy_davsparse_md.inp" = [{matcher="E_total", tol=5e-14, ref=-31.066076032740830}]
#
"si8_broy_ch.inp" = [{matcher="M001", tol=8e-14, ref=-30.959112743855130}]
"si8_broy_ch.inp" = [{matcher="E_total", tol=8e-14, ref=-30.959112743855130}]
#
"mao_1.inp" = [{matcher="M001", tol=1e-10, ref=-34.301686017820316}]
"mao_2.inp" = [{matcher="M001", tol=1e-10, ref=-34.301686017820316}]
"mao_3.inp" = [{matcher="M001", tol=1e-10, ref=-34.301686017820316}]
"mao_4.inp" = [{matcher="M001", tol=1e-10, ref=-16.764831871997369}]
"mao_5.inp" = [{matcher="M001", tol=1e-10, ref=-17.154246373196706}]
"mao_1.inp" = [{matcher="E_total", tol=1e-10, ref=-34.301686017820316}]
"mao_2.inp" = [{matcher="E_total", tol=1e-10, ref=-34.301686017820316}]
"mao_3.inp" = [{matcher="E_total", tol=1e-10, ref=-34.301686017820316}]
"mao_4.inp" = [{matcher="E_total", tol=1e-10, ref=-16.764831871997369}]
"mao_5.inp" = [{matcher="E_total", tol=1e-10, ref=-17.154246373196706}]
#
"local_energy.inp" = [{matcher="M001", tol=1e-10, ref=-34.301659959649530}]
"local_stress.inp" = [{matcher="M001", tol=1e-10, ref=-31.065602427106100}]
"local_energy.inp" = [{matcher="E_total", tol=1e-10, ref=-34.301659959649530}]
"local_stress.inp" = [{matcher="E_total", tol=1e-10, ref=-31.065602427106100}]
#EOF

14
tests/QS/regtest-gpw-9/TEST_FILES.toml
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@ -1,15 +1,15 @@
#
"nlcc-mix.inp" = [{matcher="M001", tol=1.0E-12, ref=-18.10530459905852}]
"C2H4_GRRM.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.924538806947320}]
"nlcc-mix.inp" = [{matcher="E_total", tol=1.0E-12, ref=-18.10530459905852}]
"C2H4_GRRM.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.924538806947320}]
"h2o_GRRM.inp" = [{matcher="M008", tol=8.0E-06, ref=1465.672}]
"C2H4_frozen_GRRM.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.924538806947320}]
"C2H4_frozen_GRRM.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.924538806947320}]
"h2o_frozen_GRRM.inp" = [{matcher="M008", tol=8.0E-06, ref=872.278}]
#
"C2H4_SCINE.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.137211552407610}]
"C2H4_SCINE.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.137211552407610}]
"h2o_SCINE.inp" = [{matcher="M008", tol=8.0E-06, ref=1465.672}]
"h2o_NEWTONX.inp" = [{matcher="M008", tol=8.0E-06, ref=1447.380}]
#
"cif_symbol_1st_column.inp" = [{matcher="M001", tol=1.0E-14, ref=-13.41107059145742}]
"cif_symbol_2nd_column.inp" = [{matcher="M001", tol=1.0E-14, ref=-13.41107059145742}]
"cif_symbol_missing.inp" = [{matcher="M001", tol=1.0E-14, ref=-13.41107059145742}]
"cif_symbol_1st_column.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.41107059145742}]
"cif_symbol_2nd_column.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.41107059145742}]
"cif_symbol_missing.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.41107059145742}]
#EOF

32
tests/QS/regtest-grid/TEST_FILES.toml
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@ -4,24 +4,24 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"simple_non-ortho_grid_auto.inp" = [{matcher="M001", tol=1e-12, ref=-18.04976254476928}]
"simple_non-ortho_grid_validate.inp" = [{matcher="M001", tol=1e-12, ref=-18.04976254476928}]
"simple_non-ortho_grid_ref.inp" = [{matcher="M001", tol=1e-12, ref=-18.04976254476928}]
"simple_non-ortho_grid_cpu.inp" = [{matcher="M001", tol=1e-12, ref=-18.04976254476928}]
"simple_non-ortho_grid_dgemm.inp" = [{matcher="M001", tol=4e-08, ref=-18.05635361766292}]
"simple_non-ortho_grid_auto.inp" = [{matcher="E_total", tol=1e-12, ref=-18.04976254476928}]
"simple_non-ortho_grid_validate.inp" = [{matcher="E_total", tol=1e-12, ref=-18.04976254476928}]
"simple_non-ortho_grid_ref.inp" = [{matcher="E_total", tol=1e-12, ref=-18.04976254476928}]
"simple_non-ortho_grid_cpu.inp" = [{matcher="E_total", tol=1e-12, ref=-18.04976254476928}]
"simple_non-ortho_grid_dgemm.inp" = [{matcher="E_total", tol=4e-08, ref=-18.05635361766292}]
"simple_ortho_grid_auto.inp" = [{matcher="M001", tol=2e-14, ref=-21.04944231395059}]
"simple_ortho_grid_validate.inp" = [{matcher="M001", tol=2e-14, ref=-21.04944231395059}]
"simple_ortho_grid_ref.inp" = [{matcher="M001", tol=2e-14, ref=-21.04944231395059}]
"simple_ortho_grid_cpu.inp" = [{matcher="M001", tol=2e-14, ref=-21.04944231395059}]
"simple_ortho_grid_dgemm.inp" = [{matcher="M001", tol=2e-14, ref=-21.04944231897051}]
"simple_ortho_grid_auto.inp" = [{matcher="E_total", tol=2e-14, ref=-21.04944231395059}]
"simple_ortho_grid_validate.inp" = [{matcher="E_total", tol=2e-14, ref=-21.04944231395059}]
"simple_ortho_grid_ref.inp" = [{matcher="E_total", tol=2e-14, ref=-21.04944231395059}]
"simple_ortho_grid_cpu.inp" = [{matcher="E_total", tol=2e-14, ref=-21.04944231395059}]
"simple_ortho_grid_dgemm.inp" = [{matcher="E_total", tol=2e-14, ref=-21.04944231897051}]
"H2O-1_non-ortho_grid_auto.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.178574723910064}]
"H2O-1_non-ortho_grid_cpu.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.178574723910064}]
"H2O-1_non-ortho_grid_dgemm.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.178574725912100}]
"H2O-1_non-ortho_grid_auto.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.178574723910064}]
"H2O-1_non-ortho_grid_cpu.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.178574723910064}]
"H2O-1_non-ortho_grid_dgemm.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.178574725912100}]
"H2O-1_ortho_grid_auto.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.178574764501384}]
"H2O-1_ortho_grid_cpu.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.178574764501384}]
"H2O-1_ortho_grid_dgemm.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.178574764551222}]
"H2O-1_ortho_grid_auto.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.178574764501384}]
"H2O-1_ortho_grid_cpu.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.178574764501384}]
"H2O-1_ortho_grid_dgemm.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.178574764551222}]
#EOF

22
tests/QS/regtest-gw-cubic/TEST_FILES.toml
View file

@ -1,14 +1,14 @@
"scGW0_H2O_PBE_default_values.inp" = [{matcher="M111", tol=1e-04, ref=17.2026}]
"evGW_H2O_PBE_default_values.inp" = [{matcher="M112", tol=1e-04, ref=17.5131}]
"G0W0_H2O_PBE_GAPW.inp" = [{matcher="M078", tol=1e-04, ref=16.699}]
"G0W0_H2O_PBE0.inp" = [{matcher="M078", tol=1e-04, ref=16.717}]
"G0W0_H2O_PBE0_30_pts.inp" = [{matcher="M078", tol=1e-04, ref=15.607}]
"G0W0_H2O_PBE0_30_pts_minimax_regularization.inp" = [{matcher="M078", tol=1e-04, ref=15.965}]
"scGW0_H2O_PBE_default_values.inp" = [{matcher="E_evGW0_gap", tol=1e-04, ref=17.2026}]
"evGW_H2O_PBE_default_values.inp" = [{matcher="E_evGW_gap", tol=1e-04, ref=17.5131}]
"G0W0_H2O_PBE_GAPW.inp" = [{matcher="E_G0W0_gap", tol=1e-04, ref=16.699}]
"G0W0_H2O_PBE0.inp" = [{matcher="E_G0W0_gap", tol=1e-04, ref=16.717}]
"G0W0_H2O_PBE0_30_pts.inp" = [{matcher="E_G0W0_gap", tol=1e-04, ref=15.607}]
"G0W0_H2O_PBE0_30_pts_minimax_regularization.inp" = [{matcher="E_G0W0_gap", tol=1e-04, ref=15.965}]
"scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp" = [{matcher="M011", tol=1e-08, ref=-17.108489005370274}]
"scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp" = [{matcher="M011", tol=1e-08, ref=-13.191093644224157}]
"G0W0_H2O_PBE_periodic.inp" = [{matcher="M078", tol=1e-04, ref=16.475}]
"G0W0_H2O_PBE_cholesky_off.inp" = [{matcher="M078", tol=1e-04, ref=18.969}]
"G0W0_OH_PBE.inp" = [{matcher="M079", tol=1e-04, ref=11.797}]
"G0W0_OH_PBE_svd.inp" = [{matcher="M079", tol=1e-04, ref=11.797}]
"G0W0_OH_PBE_ADMM.inp" = [{matcher="M079", tol=1e-04, ref=11.490}]
"G0W0_H2O_PBE_periodic.inp" = [{matcher="E_G0W0_gap", tol=1e-04, ref=16.475}]
"G0W0_H2O_PBE_cholesky_off.inp" = [{matcher="E_G0W0_gap", tol=1e-04, ref=18.969}]
"G0W0_OH_PBE.inp" = [{matcher="E_G0W0_gap_beta", tol=1e-04, ref=11.797}]
"G0W0_OH_PBE_svd.inp" = [{matcher="E_G0W0_gap_beta", tol=1e-04, ref=11.797}]
"G0W0_OH_PBE_ADMM.inp" = [{matcher="E_G0W0_gap_beta", tol=1e-04, ref=11.490}]
#EOF

2
tests/QS/regtest-gw-ic-model/TEST_FILES.toml
View file

@ -1,2 +1,2 @@
"IC_no_wf_update.inp" = [{matcher="M080", tol=1e-4, ref=2.36}]
"IC_no_wf_update.inp" = [{matcher="IC_gap", tol=1e-4, ref=2.36}]
#EOF

18
tests/QS/regtest-gw-kpoints/TEST_FILES.toml
View file

@ -1,10 +1,10 @@
"G0W0_kpoints_in_self_energy.inp" = [{matcher="M098", tol=1e-04, ref=12.866}]
"G0W0_kpoints_in_self_energy_at_HSE06.inp" = [{matcher="M098", tol=1e-04, ref=13.376}]
"G0W0_kpoints_in_self_energy_RI_overlap.inp" = [{matcher="M098", tol=1e-04, ref=12.562}]
"G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp" = [{matcher="M098", tol=1e-04, ref=15.536}]
"G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp" = [{matcher="M098", tol=1e-04, ref=15.612}]
"G0W0_kpoints_in_self_energy_gap_printing.inp" = [{matcher="M098", tol=1e-03, ref=18.721}]
"G0W0_kpoints_in_self_energy_open_shell.inp" = [{matcher="M101", tol=1e-04, ref=14.060},
{matcher="M102", tol=1e-04, ref=27.637}]
"G0W0_IH_SOC.inp" = [{matcher="M103", tol=1e-04, ref=17.2636}]
"G0W0_kpoints_in_self_energy.inp" = [{matcher="E_G0W0_gap_old", tol=1e-04, ref=12.866}]
"G0W0_kpoints_in_self_energy_at_HSE06.inp" = [{matcher="E_G0W0_gap_old", tol=1e-04, ref=13.376}]
"G0W0_kpoints_in_self_energy_RI_overlap.inp" = [{matcher="E_G0W0_gap_old", tol=1e-04, ref=12.562}]
"G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp" = [{matcher="E_G0W0_gap_old", tol=1e-04, ref=15.536}]
"G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp" = [{matcher="E_G0W0_gap_old", tol=1e-04, ref=15.612}]
"G0W0_kpoints_in_self_energy_gap_printing.inp" = [{matcher="E_G0W0_gap_old", tol=1e-03, ref=18.721}]
"G0W0_kpoints_in_self_energy_open_shell.inp" = [{matcher="E_G0W0_alpha_gap_old", tol=1e-04, ref=14.060},
{matcher="E_G0W0_beta_gap_old", tol=1e-04, ref=27.637}]
"G0W0_IH_SOC.inp" = [{matcher="E_G0W0_SOC_gap_old", tol=1e-04, ref=17.2636}]
#EOF

8
tests/QS/regtest-gw/TEST_FILES.toml
View file

@ -6,11 +6,11 @@
"evGW_OH_PBE.inp" = [{matcher="M011", tol=1e-08, ref=-16.414920515710477}]
"evGW_H2O_PBE_RI_HFX.inp" = [{matcher="M011", tol=1e-08, ref=-13.112474185087502}]
"G0W0_H2O_PBE_periodic.inp" = [{matcher="M011", tol=1e-07, ref=-17.144843116457857}]
"G0W0_H2O_PBE_pade.inp" = [{matcher="M078", tol=1e-04, ref=16.221}]
"G0W0_H2O_PBE_pade.inp" = [{matcher="E_G0W0_gap", tol=1e-04, ref=16.221}]
"evGW_OH_PBE_svd.inp" = [{matcher="M011", tol=1e-08, ref=-16.414920515699585}]
"evGW_H2O_PBE_RI_HFX_svd.inp" = [{matcher="M011", tol=1e-08, ref=-13.112474185078236}]
"scGW0_H2O_PBE.inp" = [{matcher="M011", tol=1e-08, ref=-17.118441200805574}]
"G0W0_H2O_PBE0_Hedin_shift.inp" = [{matcher="M078", tol=1e-04, ref=16.806}]
"evGW0_H2O_PBE_set_sc_flag.inp" = [{matcher="M111", tol=1e-04, ref=16.5546}]
"evGW_H2O_PBE_set_sc_flag.inp" = [{matcher="M112", tol=1e-04, ref=17.0863}]
"G0W0_H2O_PBE0_Hedin_shift.inp" = [{matcher="E_G0W0_gap", tol=1e-04, ref=16.806}]
"evGW0_H2O_PBE_set_sc_flag.inp" = [{matcher="E_evGW0_gap", tol=1e-04, ref=16.5546}]
"evGW_H2O_PBE_set_sc_flag.inp" = [{matcher="E_evGW_gap", tol=1e-04, ref=17.0863}]
#EOF

12
tests/QS/regtest-hfx-2/TEST_FILES.toml
View file

@ -1,10 +1,10 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"H2O-c.inp" = [{matcher="M001", tol=8.0E-14, ref=-16.68704759379992}]
"H2O-sl.inp" = [{matcher="M001", tol=8.0E-14, ref=-16.68704759379987}]
"H2O-lsd-c.inp" = [{matcher="M001", tol=8.0E-14, ref=-16.68704759379992}]
"H2O-lsd-sl.inp" = [{matcher="M001", tol=8.0E-14, ref=-16.68704759379986}]
"H2O-lsd-c_ic.inp" = [{matcher="M001", tol=8.0E-14, ref=-16.68704759379992}]
"H2O-lsd-sl_ic.inp" = [{matcher="M001", tol=8.0E-14, ref=-16.68704759379986}]
"H2O-c.inp" = [{matcher="E_total", tol=8.0E-14, ref=-16.68704759379992}]
"H2O-sl.inp" = [{matcher="E_total", tol=8.0E-14, ref=-16.68704759379987}]
"H2O-lsd-c.inp" = [{matcher="E_total", tol=8.0E-14, ref=-16.68704759379992}]
"H2O-lsd-sl.inp" = [{matcher="E_total", tol=8.0E-14, ref=-16.68704759379986}]
"H2O-lsd-c_ic.inp" = [{matcher="E_total", tol=8.0E-14, ref=-16.68704759379992}]
"H2O-lsd-sl_ic.inp" = [{matcher="E_total", tol=8.0E-14, ref=-16.68704759379986}]
#EOF

12
tests/QS/regtest-hfx-block/TEST_FILES.toml
View file

@ -1,7 +1,7 @@
"H2-block-01.inp" = [{matcher="M001", tol=1e-11, ref=-5.92585104414313}]
"H2-block-02.inp" = [{matcher="M001", tol=1e-11, ref=-5.92585104414313}]
"H2-block-03.inp" = [{matcher="M001", tol=1e-11, ref=-5.92585104414313}]
"H2-block-04.inp" = [{matcher="M001", tol=1e-11, ref=-5.92585104414313}]
"H2-block-05.inp" = [{matcher="M001", tol=1e-11, ref=-6.05772455347401}]
"H2-block-06.inp" = [{matcher="M001", tol=1e-11, ref=-5.79943194406136}]
"H2-block-01.inp" = [{matcher="E_total", tol=1e-11, ref=-5.92585104414313}]
"H2-block-02.inp" = [{matcher="E_total", tol=1e-11, ref=-5.92585104414313}]
"H2-block-03.inp" = [{matcher="E_total", tol=1e-11, ref=-5.92585104414313}]
"H2-block-04.inp" = [{matcher="E_total", tol=1e-11, ref=-5.92585104414313}]
"H2-block-05.inp" = [{matcher="E_total", tol=1e-11, ref=-6.05772455347401}]
"H2-block-06.inp" = [{matcher="E_total", tol=1e-11, ref=-5.79943194406136}]
#EOF

2
tests/QS/regtest-hfx-bug-1/TEST_FILES.toml
View file

@ -1,5 +1,5 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"bug-1.inp" = [{matcher="M001", tol=1E-10, ref=-337.990644935698754}]
"bug-1.inp" = [{matcher="E_total", tol=1E-10, ref=-337.990644935698754}]
#EOF

20
tests/QS/regtest-hfx-periodic/TEST_FILES.toml
View file

@ -1,16 +1,16 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"H2O-trunc-2.inp" = [{matcher="M001", tol=5e-11, ref=-75.999435045011069}]
"H2O-trunc-auto.inp" = [{matcher="M001", tol=5e-11, ref=-75.999435045011097}]
"H2O-coul-0.inp" = [{matcher="M001", tol=1.0E-14, ref=-76.02314790926955}]
"H2O-trunc-2.inp" = [{matcher="E_total", tol=5e-11, ref=-75.999435045011069}]
"H2O-trunc-auto.inp" = [{matcher="E_total", tol=5e-11, ref=-75.999435045011097}]
"H2O-coul-0.inp" = [{matcher="E_total", tol=1.0E-14, ref=-76.02314790926955}]
"H2O-trunc-auto-md.inp" = [{matcher="M002", tol=3e-10, ref=-75.238597654700001}]
"CH3-trunc-auto.inp" = [{matcher="M001", tol=4e-10, ref=-39.130055305219678}]
"CH3-trunc-1.inp" = [{matcher="M001", tol=2e-10, ref=-39.361163097623439}]
"CH3-trunc-auto.inp" = [{matcher="E_total", tol=4e-10, ref=-39.130055305219678}]
"CH3-trunc-1.inp" = [{matcher="E_total", tol=2e-10, ref=-39.361163097623439}]
"CH3-trunc-auto-md.inp" = [{matcher="M002", tol=1e-09, ref=-38.726430190599999}]
"CH3-coul-0.inp" = [{matcher="M001", tol=9e-14, ref=-39.399102296891009}]
"h2o-respa.inp" = [{matcher="M001", tol=6e-13, ref=-76.023109187259081}]
"h2o-respa_restart.inp" = [{matcher="M001", tol=5e-12, ref=-76.022672170936700}]
"H2O-id-auto.inp" = [{matcher="M001", tol=1e-10, ref=-88.00800458674919}]
"graphene_periodic_XY.inp" = [{matcher="M001", tol=4e-09, ref=-77.259924663247261}]
"CH3-coul-0.inp" = [{matcher="E_total", tol=9e-14, ref=-39.399102296891009}]
"h2o-respa.inp" = [{matcher="E_total", tol=6e-13, ref=-76.023109187259081}]
"h2o-respa_restart.inp" = [{matcher="E_total", tol=5e-12, ref=-76.022672170936700}]
"H2O-id-auto.inp" = [{matcher="E_total", tol=1e-10, ref=-88.00800458674919}]
"graphene_periodic_XY.inp" = [{matcher="E_total", tol=4e-09, ref=-77.259924663247261}]
#EOF

18
tests/QS/regtest-hfx-ri/TEST_FILES.toml
View file

@ -1,9 +1,9 @@
"H2O-hfx-coulomb.inp" = [{matcher="M001", tol=6.0E-10, ref=-75.96344483562591}]
"H2O-hfx-identity.inp" = [{matcher="M001", tol=2.0E-10, ref=-76.00818468795198}]
"H2O-hfx-periodic-ri-truncated.inp" = [{matcher="M001", tol=1.0E-11, ref=-66.82684206238447}]
"H2O-hybrid-b3lyp.inp" = [{matcher="M001", tol=1.0E-12, ref=-76.15902937273455}]
"CH-hfx-ri-mo.inp" = [{matcher="M001", tol=1.0E-12, ref=-37.92293656310858}]
"CH-hfx-ri-rho.inp" = [{matcher="M001", tol=3.0E-10, ref=-38.26515058472813}]
"CH3-ADMM.inp" = [{matcher="M001", tol=2.1E-12, ref=-7.36918745020503}]
"CH3-hfx-converged.inp" = [{matcher="M001", tol=1.0E-10, ref=-7.21317210062501}]
"Ne-hybrid-periodic-shortrange.inp" = [{matcher="M001", tol=5.0E-12, ref=-772.96113247987876}]
"H2O-hfx-coulomb.inp" = [{matcher="E_total", tol=6.0E-10, ref=-75.96344483562591}]
"H2O-hfx-identity.inp" = [{matcher="E_total", tol=2.0E-10, ref=-76.00818468795198}]
"H2O-hfx-periodic-ri-truncated.inp" = [{matcher="E_total", tol=1.0E-11, ref=-66.82684206238447}]
"H2O-hybrid-b3lyp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-76.15902937273455}]
"CH-hfx-ri-mo.inp" = [{matcher="E_total", tol=1.0E-12, ref=-37.92293656310858}]
"CH-hfx-ri-rho.inp" = [{matcher="E_total", tol=3.0E-10, ref=-38.26515058472813}]
"CH3-ADMM.inp" = [{matcher="E_total", tol=2.1E-12, ref=-7.36918745020503}]
"CH3-hfx-converged.inp" = [{matcher="E_total", tol=1.0E-10, ref=-7.21317210062501}]
"Ne-hybrid-periodic-shortrange.inp" = [{matcher="E_total", tol=5.0E-12, ref=-772.96113247987876}]

18
tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml
View file

@ -1,13 +1,13 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"CH3-HSE06.inp" = [{matcher="M001", tol=3e-13, ref=-7.36850964071318}]
"CH3-PBE0.inp" = [{matcher="M001", tol=1e-13, ref=-7.36936246287967}]
"CH3-PBE0_TC.inp" = [{matcher="M001", tol=1e-13, ref=-7.35880126707143}]
"CH4-HSE06.inp" = [{matcher="M001", tol=2e-13, ref=-8.07752172778785}]
"CH4-HSE06_2.inp" = [{matcher="M001", tol=2e-13, ref=-8.07752172778785}]
"CH4-HSE06_TC_2.inp" = [{matcher="M001", tol=2e-13, ref=-8.07752172778785}]
"CH4-rsLDA.inp" = [{matcher="M001", tol=6e-13, ref=-8.48091146595489}]
"CH4-PBE0.inp" = [{matcher="M001", tol=2e-13, ref=-8.07859057522753}]
"CH4-PBE0_TC.inp" = [{matcher="M001", tol=2e-13, ref=-8.06493647354302}]
"CH3-HSE06.inp" = [{matcher="E_total", tol=3e-13, ref=-7.36850964071318}]
"CH3-PBE0.inp" = [{matcher="E_total", tol=1e-13, ref=-7.36936246287967}]
"CH3-PBE0_TC.inp" = [{matcher="E_total", tol=1e-13, ref=-7.35880126707143}]
"CH4-HSE06.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07752172778785}]
"CH4-HSE06_2.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07752172778785}]
"CH4-HSE06_TC_2.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07752172778785}]
"CH4-rsLDA.inp" = [{matcher="E_total", tol=6e-13, ref=-8.48091146595489}]
"CH4-PBE0.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07859057522753}]
"CH4-PBE0_TC.inp" = [{matcher="E_total", tol=2e-13, ref=-8.06493647354302}]
#EOF

24
tests/QS/regtest-hfx/TEST_FILES.toml
View file

@ -1,29 +1,29 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"H2O-hfx-1.inp" = [{matcher="M001", tol=1.0E-14, ref=-75.88215405089232}]
"H2O-hfx-2.inp" = [{matcher="M001", tol=1.0E-14, ref=-75.88215405089235}]
"H2O-hfx-3.inp" = [{matcher="M001", tol=6e-14, ref=-75.90339016479385}]
"H2O-hfx-1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-75.88215405089232}]
"H2O-hfx-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-75.88215405089235}]
"H2O-hfx-3.inp" = [{matcher="E_total", tol=6e-14, ref=-75.90339016479385}]
"CH-hfx-md.inp" = [{matcher="M002", tol=4e-11, ref=-0.382647034597E+02}]
"CH-hfx-md-2.inp" = [{matcher="M002", tol=4e-11, ref=-38.26470346}]
"H2O_pw.inp" = [{matcher="M022", tol=1.0E-14, ref=-3.7204188635}]
"H2O_pw_a.inp" = [{matcher="M022", tol=1.0E-14, ref=-3.7270114713}]
"H2O_pw_b.inp" = [{matcher="M022", tol=1.0E-14, ref=-1.9046706475}]
"4H2O-disk.inp" = [{matcher="M001", tol=3e-13, ref=-301.75610704460672}]
"4H2O-mix-disk-ram.inp" = [{matcher="M001", tol=3e-13, ref=-301.75610704460672}]
"4H2O-mix-disk-ram-on-the-fly.inp" = [{matcher="M001", tol=3e-13, ref=-301.75610704460672}]
"H2-hfx-rtp.inp" = [{matcher="M001", tol=3e-13, ref=-0.76693532081765}]
"4H2O-disk.inp" = [{matcher="E_total", tol=3e-13, ref=-301.75610704460672}]
"4H2O-mix-disk-ram.inp" = [{matcher="E_total", tol=3e-13, ref=-301.75610704460672}]
"4H2O-mix-disk-ram-on-the-fly.inp" = [{matcher="E_total", tol=3e-13, ref=-301.75610704460672}]
"H2-hfx-rtp.inp" = [{matcher="E_total", tol=3e-13, ref=-0.76693532081765}]
"H2-hfx-emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.766935659110E+00}]
"H2O-hfx-emd.inp" = [{matcher="M002", tol=1E-11, ref=-0.168759280417E+02}]
"H2O-hfx-emd-restart.inp" = [{matcher="M002", tol=1E-11, ref=-0.168759280417E+02}]
"H2O-hfx-emd-ngs.inp" = [{matcher="M002", tol=1E-11, ref=-0.154149026104E+02}]
"H2O-hfx-atprop.inp" = [{matcher="M001", tol=8e-14, ref=-16.95511512921416}]
"H2O-hfx-atprop.inp" = [{matcher="E_total", tol=8e-14, ref=-16.95511512921416}]
"H2O-hfx-ls-emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.168398027926E+02}]
"H2O-hfx-ls-rtp.inp" = [{matcher="M001", tol=1.0e-12, ref=-16.83980778496808}]
"H2O-hfx-ls-rtp-bch.inp" = [{matcher="M001", tol=1.0e-12, ref=-16.83980778496808}]
"H2O-hfx-ls-rtp.inp" = [{matcher="E_total", tol=1.0e-12, ref=-16.83980778496808}]
"H2O-hfx-ls-rtp-bch.inp" = [{matcher="E_total", tol=1.0e-12, ref=-16.83980778496808}]
"H2O-hfx-ls-emd-bch.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.168398023991E+02}]
"H2O-hfx-ls-emd-ngs.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.167496522883E+02}]
#
"H2-full.inp" = [{matcher="M001", tol=1.0E-13, ref=-8.52236909125538}]
"H2-ADMM-full.inp" = [{matcher="M001", tol=1.0E-13, ref=-8.85571255294376}]
"H2-full.inp" = [{matcher="E_total", tol=1.0E-13, ref=-8.52236909125538}]
"H2-ADMM-full.inp" = [{matcher="E_total", tol=1.0E-13, ref=-8.85571255294376}]
#EOF

36
tests/QS/regtest-hirshfeld/TEST_FILES.toml
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@ -4,22 +4,22 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#
"htest_1.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}]
"htest_2.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}]
"htest_3.inp" = [{matcher="M001", tol=3e-14, ref=-17.14603641519601}]
"htest_4.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}]
"htest_5.inp" = [{matcher="M001", tol=3e-14, ref=-17.14603641519601}]
"htest_6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}]
"htest_7.inp" = [{matcher="M001", tol=3e-14, ref=-17.13771713041177}]
"htest_8.inp" = [{matcher="M001", tol=3e-14, ref=-17.13771713041177}]
"htest_9.inp" = [{matcher="M001", tol=3e-14, ref=-17.13771713041177}]
"hlsd_1.inp" = [{matcher="M001", tol=2e-14, ref=-16.81101156813314}]
"hlsd_2.inp" = [{matcher="M001", tol=2e-14, ref=-16.81101156813314}]
"hlsd_3.inp" = [{matcher="M001", tol=2e-14, ref=-16.81101156813314}]
"hlsd_4.inp" = [{matcher="M001", tol=2e-14, ref=-16.81101156813314}]
"hlsd_5.inp" = [{matcher="M001", tol=2e-14, ref=-16.81101156813314}]
"hlsd_6.inp" = [{matcher="M001", tol=4e-14, ref=-16.80070757658133}]
"hlsd_7.inp" = [{matcher="M001", tol=4e-14, ref=-16.80070757658133}]
"hlsd_8.inp" = [{matcher="M001", tol=4e-14, ref=-16.80070757658133}]
"hlsd_9.inp" = [{matcher="M001", tol=4e-14, ref=-16.80070757658133}]
"htest_1.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14603641519601}]
"htest_2.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14603641519601}]
"htest_3.inp" = [{matcher="E_total", tol=3e-14, ref=-17.14603641519601}]
"htest_4.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14603641519601}]
"htest_5.inp" = [{matcher="E_total", tol=3e-14, ref=-17.14603641519601}]
"htest_6.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14603641519601}]
"htest_7.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13771713041177}]
"htest_8.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13771713041177}]
"htest_9.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13771713041177}]
"hlsd_1.inp" = [{matcher="E_total", tol=2e-14, ref=-16.81101156813314}]
"hlsd_2.inp" = [{matcher="E_total", tol=2e-14, ref=-16.81101156813314}]
"hlsd_3.inp" = [{matcher="E_total", tol=2e-14, ref=-16.81101156813314}]
"hlsd_4.inp" = [{matcher="E_total", tol=2e-14, ref=-16.81101156813314}]
"hlsd_5.inp" = [{matcher="E_total", tol=2e-14, ref=-16.81101156813314}]
"hlsd_6.inp" = [{matcher="E_total", tol=4e-14, ref=-16.80070757658133}]
"hlsd_7.inp" = [{matcher="E_total", tol=4e-14, ref=-16.80070757658133}]
"hlsd_8.inp" = [{matcher="E_total", tol=4e-14, ref=-16.80070757658133}]
"hlsd_9.inp" = [{matcher="E_total", tol=4e-14, ref=-16.80070757658133}]
#EOF

20
tests/QS/regtest-hole-funct/TEST_FILES.toml
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@ -1,14 +1,14 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"CH_BeckeRoussel_R_0.0.inp" = [{matcher="M001", tol=8e-14, ref=-5.83598205931274}]
"CH_BeckeRoussel_R_1.0.inp" = [{matcher="M001", tol=7e-13, ref=-5.19566047832476}]
"H2O_BeckeRoussel_R_0.0.inp" = [{matcher="M001", tol=1.0E-14, ref=-16.82229710762995}]
"H2O_BeckeRoussel_R_1.0.inp" = [{matcher="M001", tol=2e-14, ref=-13.79372850057247}]
"H2O_LDA_HOLE_T_C_LR_1.0.inp" = [{matcher="M001", tol=3e-14, ref=-13.38058290241284}]
"CH_LDA_HOLE_T_C_LR_1.0.inp" = [{matcher="M001", tol=7e-11, ref=-4.41421605729251}]
"H2O_PBE_HOLE_T_C_LR_1.0.inp" = [{matcher="M001", tol=1.0E-14, ref=-13.36240854822981}]
"CH_PBE_HOLE_T_C_LR_1.0.inp" = [{matcher="M001", tol=3e-11, ref=-4.53250307835148}]
"CH_GV09_1.0.inp" = [{matcher="M001", tol=7e-10, ref=-4.4330776072512998}]
"H2O_GV09_1.0.inp" = [{matcher="M001", tol=1e-13, ref=-13.36025091212545}]
"CH_BeckeRoussel_R_0.0.inp" = [{matcher="E_total", tol=8e-14, ref=-5.83598205931274}]
"CH_BeckeRoussel_R_1.0.inp" = [{matcher="E_total", tol=7e-13, ref=-5.19566047832476}]
"H2O_BeckeRoussel_R_0.0.inp" = [{matcher="E_total", tol=1.0E-14, ref=-16.82229710762995}]
"H2O_BeckeRoussel_R_1.0.inp" = [{matcher="E_total", tol=2e-14, ref=-13.79372850057247}]
"H2O_LDA_HOLE_T_C_LR_1.0.inp" = [{matcher="E_total", tol=3e-14, ref=-13.38058290241284}]
"CH_LDA_HOLE_T_C_LR_1.0.inp" = [{matcher="E_total", tol=7e-11, ref=-4.41421605729251}]
"H2O_PBE_HOLE_T_C_LR_1.0.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.36240854822981}]
"CH_PBE_HOLE_T_C_LR_1.0.inp" = [{matcher="E_total", tol=3e-11, ref=-4.53250307835148}]
"CH_GV09_1.0.inp" = [{matcher="E_total", tol=7e-10, ref=-4.4330776072512998}]
"H2O_GV09_1.0.inp" = [{matcher="E_total", tol=1e-13, ref=-13.36025091212545}]
#EOF

8
tests/QS/regtest-hybrid-1/TEST_FILES.toml
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@ -1,8 +1,8 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"H2O-hybrid-bhandh.inp" = [{matcher="M001", tol=2E-14, ref=-75.90482120088629}]
"H2O-hybrid-bhandhlyp.inp" = [{matcher="M001", tol=2e-14, ref=-76.33558053104207}]
"H2O-hybrid-pbe0.inp" = [{matcher="M001", tol=3e-14, ref=-76.31995335312706}]
"H2O-hybrid-b3lyp.inp" = [{matcher="M001", tol=4e-14, ref=-76.37338940401885}]
"H2O-hybrid-bhandh.inp" = [{matcher="E_total", tol=2E-14, ref=-75.90482120088629}]
"H2O-hybrid-bhandhlyp.inp" = [{matcher="E_total", tol=2e-14, ref=-76.33558053104207}]
"H2O-hybrid-pbe0.inp" = [{matcher="E_total", tol=3e-14, ref=-76.31995335312706}]
"H2O-hybrid-b3lyp.inp" = [{matcher="E_total", tol=4e-14, ref=-76.37338940401885}]
#EOF

14
tests/QS/regtest-hybrid-2/TEST_FILES.toml
View file

@ -1,8 +1,8 @@
"H2O-hybrid-b3lyp-g03.inp" = [{matcher="M001", tol=3e-14, ref=-76.41035426581173}]
"CH3-hybrid-b3lyp-lsd-g03.inp" = [{matcher="M001", tol=1e-13, ref=-39.83352464728438}]
"CH3-hybrid-handh-lsd.inp" = [{matcher="M001", tol=1e-13, ref=-39.50416074421513}]
"CH3-hybrid-handhlyp-lsd.inp" = [{matcher="M001", tol=1e-13, ref=-39.82374963535707}]
"CH3-hybrid-pbe0-lsd.inp" = [{matcher="M001", tol=1e-13, ref=-39.78004291303353}]
"NE-hybrid-HSE03-lda.inp" = [{matcher="M001", tol=9e-13, ref=-128.91384797313992}]
"NE-hybrid-HSE06-lda.inp" = [{matcher="M001", tol=9e-13, ref=-128.80112152310457}]
"H2O-hybrid-b3lyp-g03.inp" = [{matcher="E_total", tol=3e-14, ref=-76.41035426581173}]
"CH3-hybrid-b3lyp-lsd-g03.inp" = [{matcher="E_total", tol=1e-13, ref=-39.83352464728438}]
"CH3-hybrid-handh-lsd.inp" = [{matcher="E_total", tol=1e-13, ref=-39.50416074421513}]
"CH3-hybrid-handhlyp-lsd.inp" = [{matcher="E_total", tol=1e-13, ref=-39.82374963535707}]
"CH3-hybrid-pbe0-lsd.inp" = [{matcher="E_total", tol=1e-13, ref=-39.78004291303353}]
"NE-hybrid-HSE03-lda.inp" = [{matcher="E_total", tol=9e-13, ref=-128.91384797313992}]
"NE-hybrid-HSE06-lda.inp" = [{matcher="E_total", tol=9e-13, ref=-128.80112152310457}]
#EOF

14
tests/QS/regtest-hybrid-3/TEST_FILES.toml
View file

@ -1,8 +1,8 @@
"CH3-hybrid-HSE06-lsd.inp" = [{matcher="M001", tol=1e-13, ref=-39.78495160223501}]
"H2O-hybrid-b3lyp_shortcut.inp" = [{matcher="M001", tol=4e-14, ref=-76.37338940401885}]
"H2O-hybrid-pbe0_shortcut.inp" = [{matcher="M001", tol=3e-14, ref=-76.31995335312706}]
"Li-hybrid-rcam-b3lyp.inp" = [{matcher="M001", tol=3e-08, ref=-7.4460773270220502}]
"Ne-hybrid-rcam-b3lyp.inp" = [{matcher="M001", tol=1e-11, ref=-128.87260245488937}]
"Li-hybrid-MCY3.inp" = [{matcher="M001", tol=1e-13, ref=-7.4632360271294296}]
"Ne-hybrid-MCY3.inp" = [{matcher="M001", tol=3e-12, ref=-128.86159937473883}]
"CH3-hybrid-HSE06-lsd.inp" = [{matcher="E_total", tol=1e-13, ref=-39.78495160223501}]
"H2O-hybrid-b3lyp_shortcut.inp" = [{matcher="E_total", tol=4e-14, ref=-76.37338940401885}]
"H2O-hybrid-pbe0_shortcut.inp" = [{matcher="E_total", tol=3e-14, ref=-76.31995335312706}]
"Li-hybrid-rcam-b3lyp.inp" = [{matcher="E_total", tol=3e-08, ref=-7.4460773270220502}]
"Ne-hybrid-rcam-b3lyp.inp" = [{matcher="E_total", tol=1e-11, ref=-128.87260245488937}]
"Li-hybrid-MCY3.inp" = [{matcher="E_total", tol=1e-13, ref=-7.4632360271294296}]
"Ne-hybrid-MCY3.inp" = [{matcher="E_total", tol=3e-12, ref=-128.86159937473883}]
#EOF

14
tests/QS/regtest-hybrid-4/TEST_FILES.toml
View file

@ -1,10 +1,10 @@
"H2_PW_HFX.inp" = [{matcher="M022", tol=1.0E-14, ref=-0.7221763379}]
"CH4-PBE0_TC.inp" = [{matcher="M001", tol=2e-13, ref=-7.94392207394980}]
"CH3-PBE0_TC.inp" = [{matcher="M001", tol=6e-14, ref=-7.34351803811805}]
"CH3-PBE0_TC_LRC.inp" = [{matcher="M001", tol=2e-14, ref=-7.35848767039026}]
"CH4-PBE0_TC_LRC.inp" = [{matcher="M001", tol=7e-14, ref=-7.96099821193431}]
"CH4-PBE0_TC.inp" = [{matcher="E_total", tol=2e-13, ref=-7.94392207394980}]
"CH3-PBE0_TC.inp" = [{matcher="E_total", tol=6e-14, ref=-7.34351803811805}]
"CH3-PBE0_TC_LRC.inp" = [{matcher="E_total", tol=2e-14, ref=-7.35848767039026}]
"CH4-PBE0_TC_LRC.inp" = [{matcher="E_total", tol=7e-14, ref=-7.96099821193431}]
"farming-1.inp" = []
"Ne_hybrid-rcam-b3lyp_tc.inp" = [{matcher="M001", tol=1e-09, ref=-128.87196715853946}]
"Ne-periodic-shortrange.inp" = [{matcher="M001", tol=1.0E-14, ref=-772.98184640121008}]
"wB97X-V.inp" = [{matcher="M001", tol=3e-13, ref=-1.11098988553847}]
"Ne_hybrid-rcam-b3lyp_tc.inp" = [{matcher="E_total", tol=1e-09, ref=-128.87196715853946}]
"Ne-periodic-shortrange.inp" = [{matcher="E_total", tol=1.0E-14, ref=-772.98184640121008}]
"wB97X-V.inp" = [{matcher="E_total", tol=3e-13, ref=-1.11098988553847}]
#EOF

24
tests/QS/regtest-kind/TEST_FILES.toml
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@ -3,17 +3,17 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"ch2o_1.inp" = [{matcher="M001", tol=3e-13, ref=-22.56644338703015}]
"ch2o_2.inp" = [{matcher="M001", tol=3e-13, ref=-22.56644338703015}]
"ch2o_3.inp" = [{matcher="M001", tol=3e-13, ref=-59.93603129436690}]
"ch2o_4.inp" = [{matcher="M001", tol=3e-13, ref=-59.93603129436690}]
"ch2o_5.inp" = [{matcher="M001", tol=3e-13, ref=-22.56644338703015}]
"ch2o_6.inp" = [{matcher="M001", tol=3e-13, ref=-59.93603129436690}]
"ch2o_7.inp" = [{matcher="M001", tol=3e-13, ref=-22.56644338703015}]
"ch2o_8.inp" = [{matcher="M001", tol=3e-13, ref=-22.56644338703015}]
"ch2o_9.inp" = [{matcher="M001", tol=3e-13, ref=-22.56644338703015}]
"ch2o_1.inp" = [{matcher="E_total", tol=3e-13, ref=-22.56644338703015}]
"ch2o_2.inp" = [{matcher="E_total", tol=3e-13, ref=-22.56644338703015}]
"ch2o_3.inp" = [{matcher="E_total", tol=3e-13, ref=-59.93603129436690}]
"ch2o_4.inp" = [{matcher="E_total", tol=3e-13, ref=-59.93603129436690}]
"ch2o_5.inp" = [{matcher="E_total", tol=3e-13, ref=-22.56644338703015}]
"ch2o_6.inp" = [{matcher="E_total", tol=3e-13, ref=-59.93603129436690}]
"ch2o_7.inp" = [{matcher="E_total", tol=3e-13, ref=-22.56644338703015}]
"ch2o_8.inp" = [{matcher="E_total", tol=3e-13, ref=-22.56644338703015}]
"ch2o_9.inp" = [{matcher="E_total", tol=3e-13, ref=-22.56644338703015}]
# tests maybe unstable
"H2_upf.inp" = [{matcher="M001", tol=1e-06, ref=-1.13501864985782}]
"H2O_upf.inp" = [{matcher="M001", tol=5e-05, ref=-17.11484046900296}]
"CH2O_upf.inp" = [{matcher="M001", tol=5e-05, ref=-22.74205305294306}]
"H2_upf.inp" = [{matcher="E_total", tol=1e-06, ref=-1.13501864985782}]
"H2O_upf.inp" = [{matcher="E_total", tol=5e-05, ref=-17.11484046900296}]
"CH2O_upf.inp" = [{matcher="E_total", tol=5e-05, ref=-22.74205305294306}]
#EOF

20
tests/QS/regtest-kp-1/TEST_FILES.toml
View file

@ -3,14 +3,14 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"c_1.inp" = [{matcher="M001", tol=1.0E-14, ref=-45.10384660417728}]
"c_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-45.68042106170509}]
"c_3.inp" = [{matcher="M001", tol=2e-14, ref=-45.66762356227670}]
"c_4.inp" = [{matcher="M001", tol=3e-14, ref=-45.66762356227670}]
"c_5.inp" = [{matcher="M001", tol=3e-14, ref=-46.02680478900018}]
"c_6.inp" = [{matcher="M001", tol=3e-14, ref=-45.65758013574263}]
"c_gapw.inp" = [{matcher="M001", tol=2e-13, ref=-302.06260708591526}]
"c_gapwxc.inp" = [{matcher="M001", tol=1e-12, ref=-45.66746891467081}]
"cn_1.inp" = [{matcher="M001", tol=6e-13, ref=-49.27303752713806}]
"c_dos.inp" = [{matcher="M001", tol=2e-14, ref=-45.65703654036614}]
"c_1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-45.10384660417728}]
"c_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-45.68042106170509}]
"c_3.inp" = [{matcher="E_total", tol=2e-14, ref=-45.66762356227670}]
"c_4.inp" = [{matcher="E_total", tol=3e-14, ref=-45.66762356227670}]
"c_5.inp" = [{matcher="E_total", tol=3e-14, ref=-46.02680478900018}]
"c_6.inp" = [{matcher="E_total", tol=3e-14, ref=-45.65758013574263}]
"c_gapw.inp" = [{matcher="E_total", tol=2e-13, ref=-302.06260708591526}]
"c_gapwxc.inp" = [{matcher="E_total", tol=1e-12, ref=-45.66746891467081}]
"cn_1.inp" = [{matcher="E_total", tol=6e-13, ref=-49.27303752713806}]
"c_dos.inp" = [{matcher="E_total", tol=2e-14, ref=-45.65703654036614}]
#EOF

20
tests/QS/regtest-kp-2/TEST_FILES.toml
View file

@ -4,19 +4,19 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"Ar_1.inp" = []
"Ar_2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1055.79170847275986}]
"Ar_3.inp" = [{matcher="M001", tol=1.0E-12, ref=-1055.30526447136890}]
"Al_1_4.inp" = [{matcher="M001", tol=4.0E-12, ref=-8.27931596571888}]
"Ar_2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1055.79170847275986}]
"Ar_3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1055.30526447136890}]
"Al_1_4.inp" = [{matcher="E_total", tol=4.0E-12, ref=-8.27931596571888}]
"H_sym.inp" = []
"cc1.inp" = [{matcher="M001", tol=1.0E-12, ref=-45.64761389790363}]
"cc2.inp" = [{matcher="M001", tol=1.0E-12, ref=-46.03625569798420}]
"C_bs.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.26359819446578}]
"C_band1.inp" = [{matcher="M001", tol=1.0E-12, ref=-45.08915810850318}]
"C_band2.inp" = [{matcher="M001", tol=1.0E-12, ref=-45.08915810850318}]
"C_band3.inp" = [{matcher="M001", tol=1.0E-12, ref=-45.08903830920785}]
"cc1.inp" = [{matcher="E_total", tol=1.0E-12, ref=-45.64761389790363}]
"cc2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-46.03625569798420}]
"C_bs.inp" = [{matcher="E_total", tol=1.0E-12, ref=-11.26359819446578}]
"C_band1.inp" = [{matcher="E_total", tol=1.0E-12, ref=-45.08915810850318}]
"C_band2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-45.08915810850318}]
"C_band3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-45.08903830920785}]
"ccn1.inp" = [{matcher="M069", tol=1.0E-04, ref=12.8455}]
"ccn2.inp" = [{matcher="M069", tol=1.0E-04, ref=12.8456}]
"ccn3.inp" = [{matcher="M069", tol=1.0E-04, ref=3.7586}]
"ccn4.inp" = [{matcher="M069", tol=1.0E-04, ref=3.7586}]
"cc2_lri.inp" = [{matcher="M001", tol=8.0E-10, ref=-55.63725190467995}]
"cc2_lri.inp" = [{matcher="E_total", tol=8.0E-10, ref=-55.63725190467995}]
#EOF

2
tests/QS/regtest-kp-3/TEST_FILES.toml
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@ -3,7 +3,7 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"cc1.inp" = [{matcher="M001", tol=1.0E-12, ref=-45.38964266770495}]
"cc1.inp" = [{matcher="E_total", tol=1.0E-12, ref=-45.38964266770495}]
"bn1.inp" = [{matcher="M094", tol=1.0E-14, ref=27}]
#cc2.inp 1 1.0E-12 -45.38989062944852
#cc3.inp 1 1.0E-12 -45.38990176407365

28
tests/QS/regtest-libxc/TEST_FILES.toml
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@ -3,20 +3,20 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"H2O-hybrid-b3lyp_libxc_uks.inp" = [{matcher="M001", tol=3e-14, ref=-76.41035426581175}]
"H2O_pbe_libxc_tddfpt-s.inp" = [{matcher="M001", tol=6e-14, ref=-17.23116251470402}]
"H2O_lda_libxc_tddfpt-s.inp" = [{matcher="M001", tol=2e-14, ref=-17.13289833455457}]
"H2O_pbe_libxc_tddfpt-t_uks.inp" = [{matcher="M001", tol=2e-14, ref=-17.23116251474715}]
"H2O-hybrid-b3lyp_libxc.inp" = [{matcher="M001", tol=3e-14, ref=-76.41035426581175}]
"H2O-hybrid-wb97mv-libxc.inp" = [{matcher="M001", tol=2e-14, ref=-76.39611446074743}]
"H2O-hybrid-cam-lda0.inp" = [{matcher="M001", tol=3e-14, ref=-76.47215215214956}]
"H2O_lda_libxc_tddfpt-t_uks.inp" = [{matcher="M001", tol=1.0E-14, ref=-17.13289833455855}]
"H2O-tpssx_libxc.inp" = [{matcher="M001", tol=3e-13, ref=-33.88300963208589}]
"diamond_br89_libxc_uks.inp" = [{matcher="M001", tol=7e-14, ref=-11.06630465114328}]
"diamond_br89_libxc.inp" = [{matcher="M001", tol=7e-14, ref=-11.06581270880638}]
"H2O-hybrid-b3lyp_libxc_uks.inp" = [{matcher="E_total", tol=3e-14, ref=-76.41035426581175}]
"H2O_pbe_libxc_tddfpt-s.inp" = [{matcher="E_total", tol=6e-14, ref=-17.23116251470402}]
"H2O_lda_libxc_tddfpt-s.inp" = [{matcher="E_total", tol=2e-14, ref=-17.13289833455457}]
"H2O_pbe_libxc_tddfpt-t_uks.inp" = [{matcher="E_total", tol=2e-14, ref=-17.23116251474715}]
"H2O-hybrid-b3lyp_libxc.inp" = [{matcher="E_total", tol=3e-14, ref=-76.41035426581175}]
"H2O-hybrid-wb97mv-libxc.inp" = [{matcher="E_total", tol=2e-14, ref=-76.39611446074743}]
"H2O-hybrid-cam-lda0.inp" = [{matcher="E_total", tol=3e-14, ref=-76.47215215214956}]
"H2O_lda_libxc_tddfpt-t_uks.inp" = [{matcher="E_total", tol=1.0E-14, ref=-17.13289833455855}]
"H2O-tpssx_libxc.inp" = [{matcher="E_total", tol=3e-13, ref=-33.88300963208589}]
"diamond_br89_libxc_uks.inp" = [{matcher="E_total", tol=7e-14, ref=-11.06630465114328}]
"diamond_br89_libxc.inp" = [{matcher="E_total", tol=7e-14, ref=-11.06581270880638}]
# tpss new input
"H2O-tpss_lsd.inp" = [{matcher="M001", tol=3e-13, ref=-34.34060245665712}]
"H2O-tpss_lsd.inp" = [{matcher="E_total", tol=3e-13, ref=-34.34060245665712}]
# wb97X2 functional parametrizations
"H2O-hybrid-wb97x2lp-libxc.inp" = [{matcher="M001", tol=3e-8, ref=-16.89949370057707}]
"H2O-hybrid-wb97x2tqz-libxc.inp" = [{matcher="M001", tol=4e-8, ref=-16.91942374633053}]
"H2O-hybrid-wb97x2lp-libxc.inp" = [{matcher="E_total", tol=3e-8, ref=-16.89949370057707}]
"H2O-hybrid-wb97x2tqz-libxc.inp" = [{matcher="E_total", tol=4e-8, ref=-16.91942374633053}]
#EOF

4
tests/QS/regtest-linearscaling/TEST_FILES.toml
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@ -4,6 +4,6 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"test-shrt.inp" = []
"w3-filter.inp" = [{matcher="M001", tol=8.0E-13, ref=-51.14051793253244}]
"w3-filter-2.inp" = [{matcher="M001", tol=7e-14, ref=-78.30555080313505}]
"w3-filter.inp" = [{matcher="E_total", tol=8.0E-13, ref=-51.14051793253244}]
"w3-filter-2.inp" = [{matcher="E_total", tol=7e-14, ref=-78.30555080313505}]
#EOF

12
tests/QS/regtest-lrigpw-2/TEST_FILES.toml
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@ -4,10 +4,10 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# LRIGPW
"2H2O_dpa_1.inp" = [{matcher="M001", tol=5e-07, ref=-34.38600444246472}]
"2H2O_dpa_2.inp" = [{matcher="M001", tol=5e-07, ref=-34.38595551085087}]
"2H2O_dpa_3.inp" = [{matcher="M001", tol=5e-08, ref=-34.38555829255533}]
"2H2O_dpa_4.inp" = [{matcher="M001", tol=5e-08, ref=-34.32111657805251}]
"2H2O_dpa_5.inp" = [{matcher="M001", tol=5e-08, ref=-34.38555820284390}]
"2H2O_dpa_6.inp" = [{matcher="M001", tol=5e-08, ref=-34.32111650834393}]
"2H2O_dpa_1.inp" = [{matcher="E_total", tol=5e-07, ref=-34.38600444246472}]
"2H2O_dpa_2.inp" = [{matcher="E_total", tol=5e-07, ref=-34.38595551085087}]
"2H2O_dpa_3.inp" = [{matcher="E_total", tol=5e-08, ref=-34.38555829255533}]
"2H2O_dpa_4.inp" = [{matcher="E_total", tol=5e-08, ref=-34.32111657805251}]
"2H2O_dpa_5.inp" = [{matcher="E_total", tol=5e-08, ref=-34.38555820284390}]
"2H2O_dpa_6.inp" = [{matcher="E_total", tol=5e-08, ref=-34.32111650834393}]
#EOF

14
tests/QS/regtest-lrigpw/TEST_FILES.toml
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@ -5,15 +5,15 @@
# 46 compares final value of Powell optimization
# for details see cp2k/tools/do_regtest
# LRIGPW
"H2He_tz2p_lri.inp" = [{matcher="M001", tol=6e-11, ref=-3.85505731292736}]
"H2_tz2p_lri_diag.inp" = [{matcher="M001", tol=4e-11, ref=-1.05776908391943}]
"H2_tz2p_lri_ot.inp" = [{matcher="M001", tol=4e-11, ref=-1.10263848158573}]
"H2He_tz2p_lri.inp" = [{matcher="E_total", tol=6e-11, ref=-3.85505731292736}]
"H2_tz2p_lri_diag.inp" = [{matcher="E_total", tol=4e-11, ref=-1.05776908391943}]
"H2_tz2p_lri_ot.inp" = [{matcher="E_total", tol=4e-11, ref=-1.10263848158573}]
"O2_opt_lribas.inp" = [{matcher="M046", tol=1.0E-14, ref=0.0001055025}]
"O2_opt_lribas_contract.inp" = [{matcher="M046", tol=1.0E-14, ref=0.0107132670}]
"O2_debug_ints.inp" = []
"H2O_lri_stress.inp" = [{matcher="M001", tol=6e-13, ref=-17.14960221355828}]
"H2O_lri_inv_autoselect.inp" = [{matcher="M001", tol=6e-13, ref=-17.14529622380567}]
"H2O_lri_shg.inp" = [{matcher="M001", tol=5e-13, ref=-10.25090613732518}]
"H2O_lri_molopt.inp" = [{matcher="M001", tol=1e-07, ref=-17.16069016913325}]
"H2O_lri_stress.inp" = [{matcher="E_total", tol=6e-13, ref=-17.14960221355828}]
"H2O_lri_inv_autoselect.inp" = [{matcher="E_total", tol=6e-13, ref=-17.14529622380567}]
"H2O_lri_shg.inp" = [{matcher="E_total", tol=5e-13, ref=-10.25090613732518}]
"H2O_lri_molopt.inp" = [{matcher="E_total", tol=1e-07, ref=-17.16069016913325}]
"H2O_lri_ppl.inp" = [{matcher="M072", tol=2e-06, ref=9.61688740E-04}]
#EOF

26
tests/QS/regtest-ls-rtp/TEST_FILES.toml
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@ -4,18 +4,18 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# test mulliken constraints
"H2O-ls-emd.inp" = [{matcher="M001", tol=1e-11, ref=-17.08906866085189}]
"H2O-ls-emd.inp" = [{matcher="E_total", tol=1e-11, ref=-17.08906866085189}]
"H2O-ls-emd-ewindow.inp" = [{matcher="M067", tol=2e-11, ref=0.05293807927656}]
"H2O-ls-emd-ngs.inp" = [{matcher="M001", tol=2e-14, ref=-17.02550719518036}]
"H2O-ls-rtp-bch.inp" = [{matcher="M001", tol=3e-14, ref=-17.08907706662020}]
"H2O-ls-rtp.inp" = [{matcher="M001", tol=6e-14, ref=-17.08907732641316}]
"H2O-ls-rtp-scf-restart.inp" = [{matcher="M001", tol=6e-14, ref=-17.08907732641317}]
"H2O-ls-emd-scf-restart.inp" = [{matcher="M001", tol=1e-11, ref=-17.08906866085163}]
"H2O-ls-emd-mcweeny.inp" = [{matcher="M001", tol=1e-11, ref=-17.08906866085162}]
"H2O-ls-emd-mcweeny-rt-restart.inp" = [{matcher="M001", tol=1e-11, ref=-17.08905987362605}]
"emd-KG.inp" = [{matcher="M001", tol=1e-14, ref=-18.11820186591314}]
"H2plus-ls-rtp.inp" = [{matcher="M001", tol=2e-12, ref=-0.52809706445746}]
"H2plus-ls-rtp2.inp" = [{matcher="M001", tol=3e-13, ref=-0.53624161700164}]
"H2O-ls-emd-mixing.inp" = [{matcher="M001", tol=2e-11, ref=-17.08894042116007}]
"Ar_mixed_aa_planar-rtp-osc-field.inp" = [{matcher="M001", tol=8e-13, ref=-21.07372556817139}]
"H2O-ls-emd-ngs.inp" = [{matcher="E_total", tol=2e-14, ref=-17.02550719518036}]
"H2O-ls-rtp-bch.inp" = [{matcher="E_total", tol=3e-14, ref=-17.08907706662020}]
"H2O-ls-rtp.inp" = [{matcher="E_total", tol=6e-14, ref=-17.08907732641316}]
"H2O-ls-rtp-scf-restart.inp" = [{matcher="E_total", tol=6e-14, ref=-17.08907732641317}]
"H2O-ls-emd-scf-restart.inp" = [{matcher="E_total", tol=1e-11, ref=-17.08906866085163}]
"H2O-ls-emd-mcweeny.inp" = [{matcher="E_total", tol=1e-11, ref=-17.08906866085162}]
"H2O-ls-emd-mcweeny-rt-restart.inp" = [{matcher="E_total", tol=1e-11, ref=-17.08905987362605}]
"emd-KG.inp" = [{matcher="E_total", tol=1e-14, ref=-18.11820186591314}]
"H2plus-ls-rtp.inp" = [{matcher="E_total", tol=2e-12, ref=-0.52809706445746}]
"H2plus-ls-rtp2.inp" = [{matcher="E_total", tol=3e-13, ref=-0.53624161700164}]
"H2O-ls-emd-mixing.inp" = [{matcher="E_total", tol=2e-11, ref=-17.08894042116007}]
"Ar_mixed_aa_planar-rtp-osc-field.inp" = [{matcher="E_total", tol=8e-13, ref=-21.07372556817139}]
#EOF

8
tests/QS/regtest-lsroks/TEST_FILES.toml
View file

@ -1,7 +1,7 @@
"O2.inp" = [{matcher="M001", tol=1e-12, ref=-31.38777641185785}]
"O2_pbe0.inp" = [{matcher="M001", tol=1e-12, ref=-31.93896892726076}]
"O2.inp" = [{matcher="E_total", tol=1e-12, ref=-31.38777641185785}]
"O2_pbe0.inp" = [{matcher="E_total", tol=1e-12, ref=-31.93896892726076}]
#O2_loc_wan_jac.inp 99 1e-10 13.2816505274
#mO2_mo_cubes.inp 11 1e-12 -31.387776411857825
"ch2o_rs.inp" = [{matcher="M001", tol=2e-08, ref=-22.5843713873}]
"ch2o_hf.inp" = [{matcher="M001", tol=2e-08, ref=-22.0854638839}]
"ch2o_rs.inp" = [{matcher="E_total", tol=2e-08, ref=-22.5843713873}]
"ch2o_hf.inp" = [{matcher="E_total", tol=2e-08, ref=-22.0854638839}]
#EOF

20
tests/QS/regtest-lvlshift/TEST_FILES.toml
View file

@ -6,23 +6,23 @@
#
# check that the level shifting technique has no influence on total energy and HOMO-LUMO gap
# METHOD gpw ; CHOLESKY inverse
"c2h2-gpw-inverse.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.47387109223699},
{matcher="M052", tol=1.0E-8, ref=0.261219}]
"c2h2-gpw-inverse.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.47387109223699},
{matcher="E_gap_DFT_2", tol=1.0E-8, ref=0.261219}]
# METHOD gpw ; CHOLESKY off
"c2h2-gpw-off.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.47387109223699},
{matcher="M052", tol=1.0E-8, ref=0.261219}]
"c2h2-gpw-off.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.47387109223699},
{matcher="E_gap_DFT_2", tol=1.0E-8, ref=0.261219}]
# METHOD gpw ; CHOLESKY off, EPS_EIGVAL 1.0E-1 to check reduction
"c2h2-gpw-off_svd.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.36315070103809},
{matcher="M052", tol=1.0E-8, ref=0.299207}]
"c2h2-gpw-off_svd.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.36315070103809},
{matcher="E_gap_DFT_2", tol=1.0E-8, ref=0.299207}]
# METHOD gpw ; CHOLESKY reduce
"c2h2-gpw-reduce.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.47387109223699},
{matcher="M052", tol=1.0E-8, ref=0.261219}]
"c2h2-gpw-reduce.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.47387109223699},
{matcher="E_gap_DFT_2", tol=1.0E-8, ref=0.261219}]
# METHOD gpw ; CHOLESKY restore
"c2h2-gpw-restore.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.47387109223699},
{matcher="M052", tol=1.0E-8, ref=0.261219}]
"c2h2-gpw-restore.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.47387109223699},
{matcher="E_gap_DFT_2", tol=1.0E-8, ref=0.261219}]
#EOF

40
tests/QS/regtest-md-extrap/TEST_FILES.toml
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@ -3,24 +3,24 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"extrap-1.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439482884457}]
"extrap-2.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439732627240}]
"extrap-3.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439732592210}]
"extrap-4.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439623799605}]
"extrap-5.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439732592210}]
"extrap-6.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439966431330}]
"extrap-7.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439359864754}]
"extrap-8.inp" = [{matcher="M001", tol=7e-08, ref=-34.297438185249540}]
"extrap-9.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439690709957}]
"extrap-10.inp" = [{matcher="M001", tol=7e-08, ref=-34.297439732592210}]
"extrap-1-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891375210037}]
"extrap-2-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891355615457}]
"extrap-3-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891355667090}]
"extrap-4-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891355665508}]
"extrap-5-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891355667090}]
"extrap-6-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891239250060}]
"extrap-7-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891330267698}]
"extrap-8-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891355666268}]
"extrap-9-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891566935699}]
"extrap-10-far.inp" = [{matcher="M001", tol=4e-07, ref=-34.037891355667090}]
"extrap-1.inp" = [{matcher="E_total", tol=7e-08, ref=-34.297439482884457}]
"extrap-2.inp" = [{matcher="E_total", tol=7e-08, ref=-34.297439732627240}]
"extrap-3.inp" = [{matcher="E_total", tol=7e-08, ref=-34.297439732592210}]
"extrap-4.inp" = [{matcher="E_total", tol=7e-08, ref=-34.297439623799605}]
"extrap-5.inp" = [{matcher="E_total", tol=7e-08, ref=-34.297439732592210}]
"extrap-6.inp" = [{matcher="E_total", tol=7e-08, ref=-34.297439966431330}]
"extrap-7.inp" = [{matcher="E_total", tol=7e-08, ref=-34.297439359864754}]
"extrap-8.inp" = [{matcher="E_total", tol=7e-08, ref=-34.297438185249540}]
"extrap-9.inp" = [{matcher="E_total", tol=7e-08, ref=-34.297439690709957}]
"extrap-10.inp" = [{matcher="E_total", tol=7e-08, ref=-34.297439732592210}]
"extrap-1-far.inp" = [{matcher="E_total", tol=4e-07, ref=-34.037891375210037}]
"extrap-2-far.inp" = [{matcher="E_total", tol=4e-07, ref=-34.037891355615457}]
"extrap-3-far.inp" = [{matcher="E_total", tol=4e-07, ref=-34.037891355667090}]
"extrap-4-far.inp" = [{matcher="E_total", tol=4e-07, ref=-34.037891355665508}]
"extrap-5-far.inp" = [{matcher="E_total", tol=4e-07, ref=-34.037891355667090}]
"extrap-6-far.inp" = [{matcher="E_total", tol=4e-07, ref=-34.037891239250060}]
"extrap-7-far.inp" = [{matcher="E_total", tol=4e-07, ref=-34.037891330267698}]
"extrap-8-far.inp" = [{matcher="E_total", tol=4e-07, ref=-34.037891355666268}]
"extrap-9-far.inp" = [{matcher="E_total", tol=4e-07, ref=-34.037891566935699}]
"extrap-10-far.inp" = [{matcher="E_total", tol=4e-07, ref=-34.037891355667090}]
#EOF

14
tests/QS/regtest-md-lgvregion/TEST_FILES.toml
View file

@ -3,11 +3,11 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"langevin_regions-1.inp" = [{matcher="M001", tol=4e-09, ref=-34.28350497029994}]
"langevin_regions-2.inp" = [{matcher="M001", tol=9e-09, ref=-34.29678091854693}]
"langevin_regions-3.inp" = [{matcher="M001", tol=4e-09, ref=-34.28350497029994}]
"langevin_regions-4.inp" = [{matcher="M001", tol=9e-09, ref=-34.28727330165907}]
"langevin_regions-5.inp" = [{matcher="M001", tol=9e-09, ref=-34.36743837327933}]
"langevin_regions-6.inp" = [{matcher="M001", tol=9e-09, ref=-34.36335813030992}]
"langevin_regions-7.inp" = [{matcher="M001", tol=9e-09, ref=-34.37404120268130}]
"langevin_regions-1.inp" = [{matcher="E_total", tol=4e-09, ref=-34.28350497029994}]
"langevin_regions-2.inp" = [{matcher="E_total", tol=9e-09, ref=-34.29678091854693}]
"langevin_regions-3.inp" = [{matcher="E_total", tol=4e-09, ref=-34.28350497029994}]
"langevin_regions-4.inp" = [{matcher="E_total", tol=9e-09, ref=-34.28727330165907}]
"langevin_regions-5.inp" = [{matcher="E_total", tol=9e-09, ref=-34.36743837327933}]
"langevin_regions-6.inp" = [{matcher="E_total", tol=9e-09, ref=-34.36335813030992}]
"langevin_regions-7.inp" = [{matcher="E_total", tol=9e-09, ref=-34.37404120268130}]
#EOF

2
tests/QS/regtest-meta/TEST_FILES.toml
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@ -4,5 +4,5 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"H2O-IP-meta.inp" = [{matcher="M002", tol=2e-11, ref=-0.171588390000E+02}]
"acid_water_meta.inp" = [{matcher="M001", tol=8e-14, ref=-79.84585655596871}]
"acid_water_meta.inp" = [{matcher="E_total", tol=8e-14, ref=-79.84585655596871}]
#EOF

14
tests/QS/regtest-mom-1/TEST_FILES.toml
View file

@ -8,19 +8,19 @@
# number of active electrons : 8
# excitation multiplicity C2v_irreducible_representation
# ground state singlet A1
"h2o_pbe_gs.inp" = [{matcher="M001", tol=1.0E-07, ref=-17.22362524406253}]
"h2o_pbe_gs.inp" = [{matcher="E_total", tol=1.0E-07, ref=-17.22362524406253}]
# 4 (alpha) -> 5 (alpha) singlet B1
"h2o_pbe_mom_s1.inp" = [{matcher="M001", tol=1.0E-07, ref=-16.95846444424902}]
"h2o_pbe_mom_s1.inp" = [{matcher="E_total", tol=1.0E-07, ref=-16.95846444424902}]
# 3 (alpha) -> 5 (alpha) singlet A1
"h2o_pbe_mom_s2.inp" = [{matcher="M001", tol=1.0E-07, ref=-16.85959056542186}]
"h2o_pbe_mom_s2.inp" = [{matcher="E_total", tol=1.0E-07, ref=-16.85959056542186}]
# 4 (alpha) -> 6 (alpha) singlet A2
"h2o_pbe_mom_s3.inp" = [{matcher="M001", tol=1.0E-07, ref=-16.81975343064439}]
"h2o_pbe_mom_s3.inp" = [{matcher="E_total", tol=1.0E-07, ref=-16.81975343064439}]
# 4 (beta) -> 5 (alpha) triplet B1
"h2o_pbe_t1.inp" = [{matcher="M001", tol=1.0E-07, ref=-16.96729857609427}]
"h2o_pbe_t1.inp" = [{matcher="E_total", tol=1.0E-07, ref=-16.96729857609427}]
# 3 (beta) -> 5 (alpha) = 4 (beta) -> 5 (alpha) +
# 3 (beta) -> 4 (beta) triplet A1
"h2o_pbe_mom_t2.inp" = [{matcher="M001", tol=1.0E-07, ref=-16.87080862223539}]
"h2o_pbe_mom_t2.inp" = [{matcher="E_total", tol=1.0E-07, ref=-16.87080862223539}]
# 4 (beta) -> 6 (alpha) = 4 (beta) -> 5 (alpha) +
# 5 (alpha) -> 6 (alpha) triplet A2
"h2o_pbe_mom_t3.inp" = [{matcher="M001", tol=1.0E-07, ref=-16.82720533369756}]
"h2o_pbe_mom_t3.inp" = [{matcher="E_total", tol=1.0E-07, ref=-16.82720533369756}]
#EOF

10
tests/QS/regtest-mom-2/TEST_FILES.toml
View file

@ -8,14 +8,14 @@
# number of active electrons : 8
# excitation multiplicity C2v_irreducible_representation
# ground state singlet A1
"h2o_pbe0_admm-none_gs.inp" = [{matcher="M001", tol=1.0E-06, ref=-17.24968568154571}]
"h2o_pbe0_admm-none_gs.inp" = [{matcher="E_total", tol=1.0E-06, ref=-17.24968568154571}]
# 4 (alpha) -> 5 (alpha) singlet B1
"h2o_pbe0_admm-none_mom_s1.inp" = [{matcher="M001", tol=1.0E-06, ref=-16.94939353581146}]
"h2o_pbe0_admm-none_mom_s1.inp" = [{matcher="E_total", tol=1.0E-06, ref=-16.94939353581146}]
# 3 (alpha) -> 5 (alpha) singlet A1
"h2o_pbe0_admm-none_mom_s2.inp" = [{matcher="M001", tol=1.0E-06, ref=-16.86211842868142}]
"h2o_pbe0_admm-none_mom_s2.inp" = [{matcher="E_total", tol=1.0E-06, ref=-16.86211842868142}]
# 4 (beta) -> 5 (alpha) triplet B1
"h2o_pbe0_admm-none_t1.inp" = [{matcher="M001", tol=1.0E-06, ref=-16.96838171290687}]
"h2o_pbe0_admm-none_t1.inp" = [{matcher="E_total", tol=1.0E-06, ref=-16.96838171290687}]
# 4 (beta) -> 6 (alpha) = 4 (beta) -> 5 (alpha) +
# 5 (alpha) -> 6 (alpha) triplet A2
"h2o_pbe0_admm-none_mom_t2.inp" = [{matcher="M001", tol=1.0E-06, ref=-16.87134031959955}]
"h2o_pbe0_admm-none_mom_t2.inp" = [{matcher="E_total", tol=1.0E-06, ref=-16.87134031959955}]
#EOF

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