From 53d5369bef8881ffe1dde013c3fa4d9bb86ff184 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Sat, 8 Mar 2025 11:00:05 +0100 Subject: [PATCH] Tests: Rename some matchers --- tests/DFTB/regtest-nonscc/TEST_FILES.toml | 44 ++--- tests/DFTB/regtest-scc-2/TEST_FILES.toml | 12 +- tests/DFTB/regtest-scc/TEST_FILES.toml | 84 ++++----- tests/DFTB/regtest-vdw/TEST_FILES.toml | 8 +- tests/MC/regtest/TEST_FILES.toml | 2 +- tests/QMMM/QS/regtest-1/TEST_FILES.toml | 30 ++-- tests/QMMM/QS/regtest-2-erf/TEST_FILES.toml | 34 ++-- tests/QMMM/QS/regtest-2-swave/TEST_FILES.toml | 34 ++-- tests/QMMM/QS/regtest-3/TEST_FILES.toml | 26 +-- tests/QMMM/QS/regtest-4/TEST_FILES.toml | 12 +- tests/QMMM/QS/regtest-cdft/TEST_FILES.toml | 2 +- tests/QMMM/QS/regtest-gapw/TEST_FILES.toml | 4 +- tests/QMMM/QS/regtest-image/TEST_FILES.toml | 10 +- tests/QMMM/QS/regtest-lrigpw/TEST_FILES.toml | 2 +- tests/QMMM/xTB/regtest/TEST_FILES.toml | 16 +- tests/QS/TEST_FILES.toml | 2 +- tests/QS/regtest-LnPP2/TEST_FILES.toml | 28 +-- tests/QS/regtest-admm-1/TEST_FILES.toml | 16 +- tests/QS/regtest-admm-2/TEST_FILES.toml | 14 +- tests/QS/regtest-admm-3/TEST_FILES.toml | 16 +- tests/QS/regtest-admm-4/TEST_FILES.toml | 14 +- tests/QS/regtest-admm-dm/TEST_FILES.toml | 14 +- tests/QS/regtest-admm-gapw/TEST_FILES.toml | 24 +-- tests/QS/regtest-as-1/TEST_FILES.toml | 26 +-- tests/QS/regtest-as-2/TEST_FILES.toml | 12 +- tests/QS/regtest-as-3/TEST_FILES.toml | 6 +- tests/QS/regtest-as/TEST_FILES.toml | 4 +- tests/QS/regtest-bs/TEST_FILES.toml | 10 +- tests/QS/regtest-bse/TEST_FILES.toml | 20 +-- tests/QS/regtest-cdft-1/TEST_FILES.toml | 2 +- tests/QS/regtest-cdft-2/TEST_FILES.toml | 6 +- tests/QS/regtest-cdft-3-1/TEST_FILES.toml | 2 +- tests/QS/regtest-cdft-3/TEST_FILES.toml | 2 +- tests/QS/regtest-cdft-4-1/TEST_FILES.toml | 10 +- tests/QS/regtest-cdft-4-2/TEST_FILES.toml | 14 +- tests/QS/regtest-cdft-4-3/TEST_FILES.toml | 2 +- tests/QS/regtest-cdft-5/TEST_FILES.toml | 2 +- .../regtest-cdft-hirshfeld-2/TEST_FILES.toml | 2 +- .../QS/regtest-cdft-hirshfeld/TEST_FILES.toml | 6 +- tests/QS/regtest-cusolver/TEST_FILES.toml | 2 +- .../QS/regtest-dft-vdw-corr-2/TEST_FILES.toml | 16 +- .../QS/regtest-dft-vdw-corr-3/TEST_FILES.toml | 22 +-- tests/QS/regtest-dlaf/TEST_FILES.toml | 4 +- tests/QS/regtest-eht-guess/TEST_FILES.toml | 4 +- tests/QS/regtest-elpa/TEST_FILES.toml | 2 +- tests/QS/regtest-epr-1/TEST_FILES.toml | 2 +- tests/QS/regtest-gapw-1/TEST_FILES.toml | 28 +-- tests/QS/regtest-gapw-2/TEST_FILES.toml | 10 +- tests/QS/regtest-gapw-3/TEST_FILES.toml | 12 +- tests/QS/regtest-gapw-4/TEST_FILES.toml | 36 ++-- tests/QS/regtest-gapw-ext/TEST_FILES.toml | 14 +- tests/QS/regtest-gapw/TEST_FILES.toml | 40 ++--- tests/QS/regtest-gapw_xc/TEST_FILES.toml | 62 +++---- tests/QS/regtest-gpw-1/TEST_FILES.toml | 78 ++++---- tests/QS/regtest-gpw-2-1/TEST_FILES.toml | 12 +- tests/QS/regtest-gpw-2-2/TEST_FILES.toml | 16 +- tests/QS/regtest-gpw-2-3/TEST_FILES.toml | 18 +- tests/QS/regtest-gpw-3/TEST_FILES.toml | 64 +++---- tests/QS/regtest-gpw-4/TEST_FILES.toml | 74 ++++---- tests/QS/regtest-gpw-5/TEST_FILES.toml | 40 ++--- tests/QS/regtest-gpw-6-2/TEST_FILES.toml | 2 +- tests/QS/regtest-gpw-6-3/TEST_FILES.toml | 6 +- tests/QS/regtest-gpw-6-4/TEST_FILES.toml | 16 +- tests/QS/regtest-gpw-7/TEST_FILES.toml | 8 +- tests/QS/regtest-gpw-8/TEST_FILES.toml | 32 ++-- tests/QS/regtest-gpw-9/TEST_FILES.toml | 14 +- tests/QS/regtest-grid/TEST_FILES.toml | 32 ++-- tests/QS/regtest-gw-cubic/TEST_FILES.toml | 22 +-- tests/QS/regtest-gw-ic-model/TEST_FILES.toml | 2 +- tests/QS/regtest-gw-kpoints/TEST_FILES.toml | 18 +- tests/QS/regtest-gw/TEST_FILES.toml | 8 +- tests/QS/regtest-hfx-2/TEST_FILES.toml | 12 +- tests/QS/regtest-hfx-block/TEST_FILES.toml | 12 +- tests/QS/regtest-hfx-bug-1/TEST_FILES.toml | 2 +- tests/QS/regtest-hfx-periodic/TEST_FILES.toml | 20 +-- tests/QS/regtest-hfx-ri/TEST_FILES.toml | 18 +- .../regtest-hfx-wfn-fitting/TEST_FILES.toml | 18 +- tests/QS/regtest-hfx/TEST_FILES.toml | 24 +-- tests/QS/regtest-hirshfeld/TEST_FILES.toml | 36 ++-- tests/QS/regtest-hole-funct/TEST_FILES.toml | 20 +-- tests/QS/regtest-hybrid-1/TEST_FILES.toml | 8 +- tests/QS/regtest-hybrid-2/TEST_FILES.toml | 14 +- tests/QS/regtest-hybrid-3/TEST_FILES.toml | 14 +- tests/QS/regtest-hybrid-4/TEST_FILES.toml | 14 +- tests/QS/regtest-kind/TEST_FILES.toml | 24 +-- tests/QS/regtest-kp-1/TEST_FILES.toml | 20 +-- tests/QS/regtest-kp-2/TEST_FILES.toml | 20 +-- tests/QS/regtest-kp-3/TEST_FILES.toml | 2 +- tests/QS/regtest-libxc/TEST_FILES.toml | 28 +-- .../QS/regtest-linearscaling/TEST_FILES.toml | 4 +- tests/QS/regtest-lrigpw-2/TEST_FILES.toml | 12 +- tests/QS/regtest-lrigpw/TEST_FILES.toml | 14 +- tests/QS/regtest-ls-rtp/TEST_FILES.toml | 26 +-- tests/QS/regtest-lsroks/TEST_FILES.toml | 8 +- tests/QS/regtest-lvlshift/TEST_FILES.toml | 20 +-- tests/QS/regtest-md-extrap/TEST_FILES.toml | 40 ++--- tests/QS/regtest-md-lgvregion/TEST_FILES.toml | 14 +- tests/QS/regtest-meta/TEST_FILES.toml | 2 +- tests/QS/regtest-mom-1/TEST_FILES.toml | 14 +- tests/QS/regtest-mom-2/TEST_FILES.toml | 10 +- tests/QS/regtest-nonortho/TEST_FILES.toml | 2 +- tests/QS/regtest-optbas/TEST_FILES.toml | 4 +- tests/QS/regtest-ot-1/TEST_FILES.toml | 64 +++---- tests/QS/regtest-ot-2/TEST_FILES.toml | 58 +++--- tests/QS/regtest-ot-refine-2/TEST_FILES.toml | 48 ++--- tests/QS/regtest-ot-refine-3/TEST_FILES.toml | 24 +-- tests/QS/regtest-ot-refine/TEST_FILES.toml | 18 +- tests/QS/regtest-ot/TEST_FILES.toml | 62 +++---- tests/QS/regtest-p-efield/TEST_FILES.toml | 20 +-- tests/QS/regtest-pod/TEST_FILES.toml | 10 +- .../regtest-ps-implicit-1-1/TEST_FILES.toml | 14 +- .../regtest-ps-implicit-1-2/TEST_FILES.toml | 10 +- .../regtest-ps-implicit-1-3/TEST_FILES.toml | 10 +- .../regtest-ps-implicit-2-1/TEST_FILES.toml | 4 +- .../regtest-ps-implicit-2-2/TEST_FILES.toml | 6 +- .../regtest-ps-implicit-2-3/TEST_FILES.toml | 4 +- tests/QS/regtest-rel/TEST_FILES.toml | 12 +- tests/QS/regtest-rma-3D/TEST_FILES.toml | 4 +- tests/QS/regtest-rma/TEST_FILES.toml | 6 +- tests/QS/regtest-rtp-1/TEST_FILES.toml | 6 +- tests/QS/regtest-rtp-2/TEST_FILES.toml | 20 +-- tests/QS/regtest-rtp-3/TEST_FILES.toml | 28 +-- tests/QS/regtest-rtp-4/TEST_FILES.toml | 8 +- tests/QS/regtest-rtp-5/TEST_FILES.toml | 52 +++--- .../TEST_FILES.toml | 2 +- .../TEST_FILES.toml | 2 +- .../TEST_FILES.toml | 2 +- tests/QS/regtest-scalable-gw/TEST_FILES.toml | 24 +-- tests/QS/regtest-sccs-1/TEST_FILES.toml | 4 +- tests/QS/regtest-sccs-2/TEST_FILES.toml | 2 +- tests/QS/regtest-sccs-3/TEST_FILES.toml | 4 +- tests/QS/regtest-sparsity/TEST_FILES.toml | 14 +- tests/QS/regtest-stda-force-2/TEST_FILES.toml | 10 +- tests/QS/regtest-stda-force-3/TEST_FILES.toml | 14 +- tests/QS/regtest-stda-force/TEST_FILES.toml | 18 +- tests/QS/regtest-sto/TEST_FILES.toml | 2 +- tests/QS/regtest-tddfpt-admm/TEST_FILES.toml | 8 +- .../QS/regtest-tddfpt-force-2/TEST_FILES.toml | 20 +-- .../QS/regtest-tddfpt-force-3/TEST_FILES.toml | 30 ++-- tests/QS/regtest-tddfpt-force/TEST_FILES.toml | 26 +-- tests/QS/regtest-tddfpt-prop/TEST_FILES.toml | 4 +- tests/QS/regtest-tipscan/TEST_FILES.toml | 2 +- tests/QS/regtest-wfn-restart/TEST_FILES.toml | 2 +- tests/QS/regtest-xc/TEST_FILES.toml | 8 +- tests/README.md | 7 + tests/TMC/regtest/TEST_FILES.toml | 20 +-- tests/do_regtest.py | 14 +- tests/matchers.py | 83 +++++++-- tests/xTB/regtest-1/TEST_FILES.toml | 32 ++-- tests/xTB/regtest-2/TEST_FILES.toml | 18 +- tests/xTB/regtest-3/TEST_FILES.toml | 34 ++-- tests/xTB/regtest-5/TEST_FILES.toml | 8 +- tests/xTB/regtest-debug/TEST_FILES.toml | 6 +- tests/xTB/regtest-gfn0-m1/TEST_FILES.toml | 168 +++++++++--------- tests/xTB/regtest-gfn0-m2/TEST_FILES.toml | 142 +++++++-------- tests/xTB/regtest-gfn0-m3/TEST_FILES.toml | 156 ++++++++-------- tests/xTB/regtest-gfn0-m4/TEST_FILES.toml | 156 ++++++++-------- tests/xTB/regtest-gfn0/TEST_FILES.toml | 8 +- tests/xTB/regtest-stda-force/TEST_FILES.toml | 8 +- 159 files changed, 1681 insertions(+), 1631 deletions(-) diff --git a/tests/DFTB/regtest-nonscc/TEST_FILES.toml b/tests/DFTB/regtest-nonscc/TEST_FILES.toml index 8986dc7018..10aeecfb5b 100644 --- a/tests/DFTB/regtest-nonscc/TEST_FILES.toml +++ b/tests/DFTB/regtest-nonscc/TEST_FILES.toml @@ -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 diff --git a/tests/DFTB/regtest-scc-2/TEST_FILES.toml b/tests/DFTB/regtest-scc-2/TEST_FILES.toml index 1e137e25c0..61e02cf512 100644 --- a/tests/DFTB/regtest-scc-2/TEST_FILES.toml +++ b/tests/DFTB/regtest-scc-2/TEST_FILES.toml @@ -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 diff --git a/tests/DFTB/regtest-scc/TEST_FILES.toml b/tests/DFTB/regtest-scc/TEST_FILES.toml index a58a76f3ba..1fac0a776c 100644 --- a/tests/DFTB/regtest-scc/TEST_FILES.toml +++ b/tests/DFTB/regtest-scc/TEST_FILES.toml @@ -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 diff --git a/tests/DFTB/regtest-vdw/TEST_FILES.toml b/tests/DFTB/regtest-vdw/TEST_FILES.toml index 8d80dbc5f9..d84d7c5159 100644 --- a/tests/DFTB/regtest-vdw/TEST_FILES.toml +++ b/tests/DFTB/regtest-vdw/TEST_FILES.toml @@ -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 diff --git a/tests/MC/regtest/TEST_FILES.toml b/tests/MC/regtest/TEST_FILES.toml index 12c419d749..47930184d7 100644 --- a/tests/MC/regtest/TEST_FILES.toml +++ b/tests/MC/regtest/TEST_FILES.toml @@ -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 diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES.toml b/tests/QMMM/QS/regtest-1/TEST_FILES.toml index f9fd34fee9..5a7319f17e 100644 --- a/tests/QMMM/QS/regtest-1/TEST_FILES.toml +++ b/tests/QMMM/QS/regtest-1/TEST_FILES.toml @@ -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 diff --git a/tests/QMMM/QS/regtest-2-erf/TEST_FILES.toml b/tests/QMMM/QS/regtest-2-erf/TEST_FILES.toml index bed76b87d1..8bce136e18 100644 --- a/tests/QMMM/QS/regtest-2-erf/TEST_FILES.toml +++ b/tests/QMMM/QS/regtest-2-erf/TEST_FILES.toml @@ -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 diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES.toml b/tests/QMMM/QS/regtest-2-swave/TEST_FILES.toml index 69b964ec22..e7303b12a2 100644 --- a/tests/QMMM/QS/regtest-2-swave/TEST_FILES.toml +++ b/tests/QMMM/QS/regtest-2-swave/TEST_FILES.toml @@ -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 diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES.toml b/tests/QMMM/QS/regtest-3/TEST_FILES.toml index 8cf0273791..64eb9bb831 100644 --- a/tests/QMMM/QS/regtest-3/TEST_FILES.toml +++ b/tests/QMMM/QS/regtest-3/TEST_FILES.toml @@ -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 diff --git a/tests/QMMM/QS/regtest-4/TEST_FILES.toml b/tests/QMMM/QS/regtest-4/TEST_FILES.toml index 49f9bc91e4..c5b9b0f2aa 100644 --- a/tests/QMMM/QS/regtest-4/TEST_FILES.toml +++ b/tests/QMMM/QS/regtest-4/TEST_FILES.toml @@ -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 diff --git a/tests/QMMM/QS/regtest-cdft/TEST_FILES.toml b/tests/QMMM/QS/regtest-cdft/TEST_FILES.toml index c06130297e..2492c850c9 100644 --- a/tests/QMMM/QS/regtest-cdft/TEST_FILES.toml +++ b/tests/QMMM/QS/regtest-cdft/TEST_FILES.toml @@ -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" = [] diff --git a/tests/QMMM/QS/regtest-gapw/TEST_FILES.toml b/tests/QMMM/QS/regtest-gapw/TEST_FILES.toml index 4c6dbc464b..16aa675fed 100644 --- a/tests/QMMM/QS/regtest-gapw/TEST_FILES.toml +++ b/tests/QMMM/QS/regtest-gapw/TEST_FILES.toml @@ -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 diff --git a/tests/QMMM/QS/regtest-image/TEST_FILES.toml b/tests/QMMM/QS/regtest-image/TEST_FILES.toml index de98fe3992..68cf0c3d99 100644 --- a/tests/QMMM/QS/regtest-image/TEST_FILES.toml +++ b/tests/QMMM/QS/regtest-image/TEST_FILES.toml @@ -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 diff --git a/tests/QMMM/QS/regtest-lrigpw/TEST_FILES.toml b/tests/QMMM/QS/regtest-lrigpw/TEST_FILES.toml index 18ed387dae..241dc21cbb 100644 --- a/tests/QMMM/QS/regtest-lrigpw/TEST_FILES.toml +++ b/tests/QMMM/QS/regtest-lrigpw/TEST_FILES.toml @@ -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 diff --git a/tests/QMMM/xTB/regtest/TEST_FILES.toml b/tests/QMMM/xTB/regtest/TEST_FILES.toml index be5f07ce81..84c672eca4 100644 --- a/tests/QMMM/xTB/regtest/TEST_FILES.toml +++ b/tests/QMMM/xTB/regtest/TEST_FILES.toml @@ -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" = [] diff --git a/tests/QS/TEST_FILES.toml b/tests/QS/TEST_FILES.toml index ae8ef5b10b..2c8d88c5bc 100644 --- a/tests/QS/TEST_FILES.toml +++ b/tests/QS/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-LnPP2/TEST_FILES.toml b/tests/QS/regtest-LnPP2/TEST_FILES.toml index 5c73917dae..a29af29fdb 100644 --- a/tests/QS/regtest-LnPP2/TEST_FILES.toml +++ b/tests/QS/regtest-LnPP2/TEST_FILES.toml @@ -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}] diff --git a/tests/QS/regtest-admm-1/TEST_FILES.toml b/tests/QS/regtest-admm-1/TEST_FILES.toml index 74ba419fa6..d35e993e5b 100644 --- a/tests/QS/regtest-admm-1/TEST_FILES.toml +++ b/tests/QS/regtest-admm-1/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-admm-2/TEST_FILES.toml b/tests/QS/regtest-admm-2/TEST_FILES.toml index 6c9a3765c8..2ee38cc9c0 100644 --- a/tests/QS/regtest-admm-2/TEST_FILES.toml +++ b/tests/QS/regtest-admm-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-admm-3/TEST_FILES.toml b/tests/QS/regtest-admm-3/TEST_FILES.toml index f575a0b37c..c8542da8b4 100644 --- a/tests/QS/regtest-admm-3/TEST_FILES.toml +++ b/tests/QS/regtest-admm-3/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-admm-4/TEST_FILES.toml b/tests/QS/regtest-admm-4/TEST_FILES.toml index 4a6c6f3d59..c2dc4b864e 100644 --- a/tests/QS/regtest-admm-4/TEST_FILES.toml +++ b/tests/QS/regtest-admm-4/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-admm-dm/TEST_FILES.toml b/tests/QS/regtest-admm-dm/TEST_FILES.toml index 7ff2521356..1fd26c68ba 100644 --- a/tests/QS/regtest-admm-dm/TEST_FILES.toml +++ b/tests/QS/regtest-admm-dm/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-admm-gapw/TEST_FILES.toml b/tests/QS/regtest-admm-gapw/TEST_FILES.toml index 431fcef5d1..529a970078 100644 --- a/tests/QS/regtest-admm-gapw/TEST_FILES.toml +++ b/tests/QS/regtest-admm-gapw/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-as-1/TEST_FILES.toml b/tests/QS/regtest-as-1/TEST_FILES.toml index f39a805c0d..1959be31c9 100644 --- a/tests/QS/regtest-as-1/TEST_FILES.toml +++ b/tests/QS/regtest-as-1/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-as-2/TEST_FILES.toml b/tests/QS/regtest-as-2/TEST_FILES.toml index ff9eae8f42..f5b5efb90f 100644 --- a/tests/QS/regtest-as-2/TEST_FILES.toml +++ b/tests/QS/regtest-as-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-as-3/TEST_FILES.toml b/tests/QS/regtest-as-3/TEST_FILES.toml index b393a450f2..eab9bbc488 100644 --- a/tests/QS/regtest-as-3/TEST_FILES.toml +++ b/tests/QS/regtest-as-3/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-as/TEST_FILES.toml b/tests/QS/regtest-as/TEST_FILES.toml index c3a62a2fc3..63de2b57ca 100644 --- a/tests/QS/regtest-as/TEST_FILES.toml +++ b/tests/QS/regtest-as/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-bs/TEST_FILES.toml b/tests/QS/regtest-bs/TEST_FILES.toml index a3ab3d126b..10c024c65f 100644 --- a/tests/QS/regtest-bs/TEST_FILES.toml +++ b/tests/QS/regtest-bs/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-bse/TEST_FILES.toml b/tests/QS/regtest-bse/TEST_FILES.toml index 095e4fcbc1..03032f6cd9 100644 --- a/tests/QS/regtest-bse/TEST_FILES.toml +++ b/tests/QS/regtest-bse/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-cdft-1/TEST_FILES.toml b/tests/QS/regtest-cdft-1/TEST_FILES.toml index 9333b95cac..9d2fae2e56 100644 --- a/tests/QS/regtest-cdft-1/TEST_FILES.toml +++ b/tests/QS/regtest-cdft-1/TEST_FILES.toml @@ -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}] diff --git a/tests/QS/regtest-cdft-2/TEST_FILES.toml b/tests/QS/regtest-cdft-2/TEST_FILES.toml index 22adc01585..389cd87722 100644 --- a/tests/QS/regtest-cdft-2/TEST_FILES.toml +++ b/tests/QS/regtest-cdft-2/TEST_FILES.toml @@ -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}] diff --git a/tests/QS/regtest-cdft-3-1/TEST_FILES.toml b/tests/QS/regtest-cdft-3-1/TEST_FILES.toml index 70a9c7090b..c80e109487 100644 --- a/tests/QS/regtest-cdft-3-1/TEST_FILES.toml +++ b/tests/QS/regtest-cdft-3-1/TEST_FILES.toml @@ -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}] diff --git a/tests/QS/regtest-cdft-3/TEST_FILES.toml b/tests/QS/regtest-cdft-3/TEST_FILES.toml index 0b815f1d41..1b7b3cd3d3 100644 --- a/tests/QS/regtest-cdft-3/TEST_FILES.toml +++ b/tests/QS/regtest-cdft-3/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-cdft-4-1/TEST_FILES.toml b/tests/QS/regtest-cdft-4-1/TEST_FILES.toml index 530bf9bb17..1eca1dd65d 100644 --- a/tests/QS/regtest-cdft-4-1/TEST_FILES.toml +++ b/tests/QS/regtest-cdft-4-1/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-cdft-4-2/TEST_FILES.toml b/tests/QS/regtest-cdft-4-2/TEST_FILES.toml index 7c20aa1c75..6b5c47bd5d 100644 --- a/tests/QS/regtest-cdft-4-2/TEST_FILES.toml +++ b/tests/QS/regtest-cdft-4-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-cdft-4-3/TEST_FILES.toml b/tests/QS/regtest-cdft-4-3/TEST_FILES.toml index 6439e25653..3d12d08c36 100644 --- a/tests/QS/regtest-cdft-4-3/TEST_FILES.toml +++ b/tests/QS/regtest-cdft-4-3/TEST_FILES.toml @@ -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}] diff --git a/tests/QS/regtest-cdft-5/TEST_FILES.toml b/tests/QS/regtest-cdft-5/TEST_FILES.toml index 73ca787268..d60b85e3dd 100644 --- a/tests/QS/regtest-cdft-5/TEST_FILES.toml +++ b/tests/QS/regtest-cdft-5/TEST_FILES.toml @@ -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}] diff --git a/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES.toml b/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES.toml index 828d3005ba..67c9aece62 100644 --- a/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES.toml +++ b/tests/QS/regtest-cdft-hirshfeld-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-cdft-hirshfeld/TEST_FILES.toml b/tests/QS/regtest-cdft-hirshfeld/TEST_FILES.toml index d135af2e61..5d96e6ff14 100644 --- a/tests/QS/regtest-cdft-hirshfeld/TEST_FILES.toml +++ b/tests/QS/regtest-cdft-hirshfeld/TEST_FILES.toml @@ -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}] diff --git a/tests/QS/regtest-cusolver/TEST_FILES.toml b/tests/QS/regtest-cusolver/TEST_FILES.toml index e49a2745ea..6dba512161 100644 --- a/tests/QS/regtest-cusolver/TEST_FILES.toml +++ b/tests/QS/regtest-cusolver/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES.toml b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES.toml index 61d3dbfb84..0d2e0dde5c 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES.toml +++ b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES.toml b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES.toml index 54e5ecbcfa..15bab70889 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES.toml +++ b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES.toml @@ -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}] diff --git a/tests/QS/regtest-dlaf/TEST_FILES.toml b/tests/QS/regtest-dlaf/TEST_FILES.toml index 527f6955c7..677793404e 100644 --- a/tests/QS/regtest-dlaf/TEST_FILES.toml +++ b/tests/QS/regtest-dlaf/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-eht-guess/TEST_FILES.toml b/tests/QS/regtest-eht-guess/TEST_FILES.toml index c08619d4de..66e0a8ef93 100644 --- a/tests/QS/regtest-eht-guess/TEST_FILES.toml +++ b/tests/QS/regtest-eht-guess/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-elpa/TEST_FILES.toml b/tests/QS/regtest-elpa/TEST_FILES.toml index e49a2745ea..6dba512161 100644 --- a/tests/QS/regtest-elpa/TEST_FILES.toml +++ b/tests/QS/regtest-elpa/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-epr-1/TEST_FILES.toml b/tests/QS/regtest-epr-1/TEST_FILES.toml index 15c9342ded..6a243b1179 100644 --- a/tests/QS/regtest-epr-1/TEST_FILES.toml +++ b/tests/QS/regtest-epr-1/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gapw-1/TEST_FILES.toml b/tests/QS/regtest-gapw-1/TEST_FILES.toml index 85f5358775..223015ee07 100644 --- a/tests/QS/regtest-gapw-1/TEST_FILES.toml +++ b/tests/QS/regtest-gapw-1/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gapw-2/TEST_FILES.toml b/tests/QS/regtest-gapw-2/TEST_FILES.toml index ed457a304d..83b3ccf077 100644 --- a/tests/QS/regtest-gapw-2/TEST_FILES.toml +++ b/tests/QS/regtest-gapw-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gapw-3/TEST_FILES.toml b/tests/QS/regtest-gapw-3/TEST_FILES.toml index 3d0d6dde9c..ceb311f4bf 100644 --- a/tests/QS/regtest-gapw-3/TEST_FILES.toml +++ b/tests/QS/regtest-gapw-3/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gapw-4/TEST_FILES.toml b/tests/QS/regtest-gapw-4/TEST_FILES.toml index 7f9ebcbe84..524c0c9af6 100644 --- a/tests/QS/regtest-gapw-4/TEST_FILES.toml +++ b/tests/QS/regtest-gapw-4/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gapw-ext/TEST_FILES.toml b/tests/QS/regtest-gapw-ext/TEST_FILES.toml index 5d8d08914d..6c09f2d663 100644 --- a/tests/QS/regtest-gapw-ext/TEST_FILES.toml +++ b/tests/QS/regtest-gapw-ext/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gapw/TEST_FILES.toml b/tests/QS/regtest-gapw/TEST_FILES.toml index 28ec2186ff..d7bc8ea532 100644 --- a/tests/QS/regtest-gapw/TEST_FILES.toml +++ b/tests/QS/regtest-gapw/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gapw_xc/TEST_FILES.toml b/tests/QS/regtest-gapw_xc/TEST_FILES.toml index fc80a1639f..9b2bd0ad6a 100644 --- a/tests/QS/regtest-gapw_xc/TEST_FILES.toml +++ b/tests/QS/regtest-gapw_xc/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-1/TEST_FILES.toml b/tests/QS/regtest-gpw-1/TEST_FILES.toml index a302156dac..1593c6a604 100644 --- a/tests/QS/regtest-gpw-1/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-1/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-2-1/TEST_FILES.toml b/tests/QS/regtest-gpw-2-1/TEST_FILES.toml index fe46b17a6e..cbf51dc641 100644 --- a/tests/QS/regtest-gpw-2-1/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-2-1/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-2-2/TEST_FILES.toml b/tests/QS/regtest-gpw-2-2/TEST_FILES.toml index 0a75ef466c..0cb74430cf 100644 --- a/tests/QS/regtest-gpw-2-2/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-2-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-2-3/TEST_FILES.toml b/tests/QS/regtest-gpw-2-3/TEST_FILES.toml index 6336d6889c..bbb174f232 100644 --- a/tests/QS/regtest-gpw-2-3/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-2-3/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-3/TEST_FILES.toml b/tests/QS/regtest-gpw-3/TEST_FILES.toml index 420ece7bc9..2f386934bb 100644 --- a/tests/QS/regtest-gpw-3/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-3/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-4/TEST_FILES.toml b/tests/QS/regtest-gpw-4/TEST_FILES.toml index 00211014f8..9eb03c7a78 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-4/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-5/TEST_FILES.toml b/tests/QS/regtest-gpw-5/TEST_FILES.toml index 99f9a16195..4c289d7645 100644 --- a/tests/QS/regtest-gpw-5/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-5/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-6-2/TEST_FILES.toml b/tests/QS/regtest-gpw-6-2/TEST_FILES.toml index f76484c12a..82ca17f357 100644 --- a/tests/QS/regtest-gpw-6-2/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-6-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-6-3/TEST_FILES.toml b/tests/QS/regtest-gpw-6-3/TEST_FILES.toml index df2f2232c2..0f9b371c85 100644 --- a/tests/QS/regtest-gpw-6-3/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-6-3/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES.toml b/tests/QS/regtest-gpw-6-4/TEST_FILES.toml index f830ed6d41..e95e530367 100644 --- a/tests/QS/regtest-gpw-6-4/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-6-4/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-7/TEST_FILES.toml b/tests/QS/regtest-gpw-7/TEST_FILES.toml index e55cab05dc..2872b1988a 100644 --- a/tests/QS/regtest-gpw-7/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-7/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-8/TEST_FILES.toml b/tests/QS/regtest-gpw-8/TEST_FILES.toml index 976791d7cd..f4910fef7e 100644 --- a/tests/QS/regtest-gpw-8/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-8/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-9/TEST_FILES.toml b/tests/QS/regtest-gpw-9/TEST_FILES.toml index fd1550cd38..af0e921574 100644 --- a/tests/QS/regtest-gpw-9/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-9/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-grid/TEST_FILES.toml b/tests/QS/regtest-grid/TEST_FILES.toml index c3dd799b3c..d6f0c63628 100644 --- a/tests/QS/regtest-grid/TEST_FILES.toml +++ b/tests/QS/regtest-grid/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gw-cubic/TEST_FILES.toml b/tests/QS/regtest-gw-cubic/TEST_FILES.toml index bcadf0dae2..c4ab1df5dc 100644 --- a/tests/QS/regtest-gw-cubic/TEST_FILES.toml +++ b/tests/QS/regtest-gw-cubic/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gw-ic-model/TEST_FILES.toml b/tests/QS/regtest-gw-ic-model/TEST_FILES.toml index 00234caaa0..13c74eb5d7 100644 --- a/tests/QS/regtest-gw-ic-model/TEST_FILES.toml +++ b/tests/QS/regtest-gw-ic-model/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gw-kpoints/TEST_FILES.toml b/tests/QS/regtest-gw-kpoints/TEST_FILES.toml index 29b706ce3b..c2fc1f8589 100644 --- a/tests/QS/regtest-gw-kpoints/TEST_FILES.toml +++ b/tests/QS/regtest-gw-kpoints/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gw/TEST_FILES.toml b/tests/QS/regtest-gw/TEST_FILES.toml index b3ba720cfe..fc3b016210 100644 --- a/tests/QS/regtest-gw/TEST_FILES.toml +++ b/tests/QS/regtest-gw/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-hfx-2/TEST_FILES.toml b/tests/QS/regtest-hfx-2/TEST_FILES.toml index d95d5a81d4..785e290972 100644 --- a/tests/QS/regtest-hfx-2/TEST_FILES.toml +++ b/tests/QS/regtest-hfx-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-hfx-block/TEST_FILES.toml b/tests/QS/regtest-hfx-block/TEST_FILES.toml index 46532cc95e..0884506339 100644 --- a/tests/QS/regtest-hfx-block/TEST_FILES.toml +++ b/tests/QS/regtest-hfx-block/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-hfx-bug-1/TEST_FILES.toml b/tests/QS/regtest-hfx-bug-1/TEST_FILES.toml index 0038fe2c0c..46d50df0df 100644 --- a/tests/QS/regtest-hfx-bug-1/TEST_FILES.toml +++ b/tests/QS/regtest-hfx-bug-1/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-hfx-periodic/TEST_FILES.toml b/tests/QS/regtest-hfx-periodic/TEST_FILES.toml index 6f14b14026..1a31833e1c 100644 --- a/tests/QS/regtest-hfx-periodic/TEST_FILES.toml +++ b/tests/QS/regtest-hfx-periodic/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-hfx-ri/TEST_FILES.toml b/tests/QS/regtest-hfx-ri/TEST_FILES.toml index b71036fb1d..6a9c605499 100644 --- a/tests/QS/regtest-hfx-ri/TEST_FILES.toml +++ b/tests/QS/regtest-hfx-ri/TEST_FILES.toml @@ -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}] diff --git a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml index e796b5c0be..c92809099f 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml +++ b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-hfx/TEST_FILES.toml b/tests/QS/regtest-hfx/TEST_FILES.toml index 864ca67c07..3cf5b99e8f 100644 --- a/tests/QS/regtest-hfx/TEST_FILES.toml +++ b/tests/QS/regtest-hfx/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-hirshfeld/TEST_FILES.toml b/tests/QS/regtest-hirshfeld/TEST_FILES.toml index f9fa536a7d..7ca57c3447 100644 --- a/tests/QS/regtest-hirshfeld/TEST_FILES.toml +++ b/tests/QS/regtest-hirshfeld/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-hole-funct/TEST_FILES.toml b/tests/QS/regtest-hole-funct/TEST_FILES.toml index ece703f1b6..5179803b92 100644 --- a/tests/QS/regtest-hole-funct/TEST_FILES.toml +++ b/tests/QS/regtest-hole-funct/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-hybrid-1/TEST_FILES.toml b/tests/QS/regtest-hybrid-1/TEST_FILES.toml index aaff0a064f..4abb8de847 100644 --- a/tests/QS/regtest-hybrid-1/TEST_FILES.toml +++ b/tests/QS/regtest-hybrid-1/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-hybrid-2/TEST_FILES.toml b/tests/QS/regtest-hybrid-2/TEST_FILES.toml index d7ac9cf861..78597ceddc 100644 --- a/tests/QS/regtest-hybrid-2/TEST_FILES.toml +++ b/tests/QS/regtest-hybrid-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-hybrid-3/TEST_FILES.toml b/tests/QS/regtest-hybrid-3/TEST_FILES.toml index 8296f2633f..a1aafdf9b3 100644 --- a/tests/QS/regtest-hybrid-3/TEST_FILES.toml +++ b/tests/QS/regtest-hybrid-3/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-hybrid-4/TEST_FILES.toml b/tests/QS/regtest-hybrid-4/TEST_FILES.toml index 69586add1d..f248112895 100644 --- a/tests/QS/regtest-hybrid-4/TEST_FILES.toml +++ b/tests/QS/regtest-hybrid-4/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-kind/TEST_FILES.toml b/tests/QS/regtest-kind/TEST_FILES.toml index ebd743b511..e1600d018d 100644 --- a/tests/QS/regtest-kind/TEST_FILES.toml +++ b/tests/QS/regtest-kind/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-kp-1/TEST_FILES.toml b/tests/QS/regtest-kp-1/TEST_FILES.toml index 80714856ad..0319c06545 100644 --- a/tests/QS/regtest-kp-1/TEST_FILES.toml +++ b/tests/QS/regtest-kp-1/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-kp-2/TEST_FILES.toml b/tests/QS/regtest-kp-2/TEST_FILES.toml index 9c52af9f1f..77074c2f8e 100644 --- a/tests/QS/regtest-kp-2/TEST_FILES.toml +++ b/tests/QS/regtest-kp-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-kp-3/TEST_FILES.toml b/tests/QS/regtest-kp-3/TEST_FILES.toml index 15cbf1405c..1cfe4a51c3 100644 --- a/tests/QS/regtest-kp-3/TEST_FILES.toml +++ b/tests/QS/regtest-kp-3/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-libxc/TEST_FILES.toml b/tests/QS/regtest-libxc/TEST_FILES.toml index 2424a58620..7d7eb7596d 100644 --- a/tests/QS/regtest-libxc/TEST_FILES.toml +++ b/tests/QS/regtest-libxc/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-linearscaling/TEST_FILES.toml b/tests/QS/regtest-linearscaling/TEST_FILES.toml index 91414a5a45..38abf60fad 100644 --- a/tests/QS/regtest-linearscaling/TEST_FILES.toml +++ b/tests/QS/regtest-linearscaling/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-lrigpw-2/TEST_FILES.toml b/tests/QS/regtest-lrigpw-2/TEST_FILES.toml index 6faad0fb68..b79041284c 100644 --- a/tests/QS/regtest-lrigpw-2/TEST_FILES.toml +++ b/tests/QS/regtest-lrigpw-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-lrigpw/TEST_FILES.toml b/tests/QS/regtest-lrigpw/TEST_FILES.toml index 5fb2ef2eaf..66057a9651 100644 --- a/tests/QS/regtest-lrigpw/TEST_FILES.toml +++ b/tests/QS/regtest-lrigpw/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-ls-rtp/TEST_FILES.toml b/tests/QS/regtest-ls-rtp/TEST_FILES.toml index 2a6c6d7fea..b99dde1678 100644 --- a/tests/QS/regtest-ls-rtp/TEST_FILES.toml +++ b/tests/QS/regtest-ls-rtp/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-lsroks/TEST_FILES.toml b/tests/QS/regtest-lsroks/TEST_FILES.toml index 26e877d0cc..0c2028bfbf 100644 --- a/tests/QS/regtest-lsroks/TEST_FILES.toml +++ b/tests/QS/regtest-lsroks/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-lvlshift/TEST_FILES.toml b/tests/QS/regtest-lvlshift/TEST_FILES.toml index 90c80af8aa..c4594b4dda 100644 --- a/tests/QS/regtest-lvlshift/TEST_FILES.toml +++ b/tests/QS/regtest-lvlshift/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-md-extrap/TEST_FILES.toml b/tests/QS/regtest-md-extrap/TEST_FILES.toml index 05c7538bfb..2fba9d4cf7 100644 --- a/tests/QS/regtest-md-extrap/TEST_FILES.toml +++ b/tests/QS/regtest-md-extrap/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-md-lgvregion/TEST_FILES.toml b/tests/QS/regtest-md-lgvregion/TEST_FILES.toml index 60db05d265..aa7346d8bf 100644 --- a/tests/QS/regtest-md-lgvregion/TEST_FILES.toml +++ b/tests/QS/regtest-md-lgvregion/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-meta/TEST_FILES.toml b/tests/QS/regtest-meta/TEST_FILES.toml index ea05409b48..3b9fae0ee1 100644 --- a/tests/QS/regtest-meta/TEST_FILES.toml +++ b/tests/QS/regtest-meta/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-mom-1/TEST_FILES.toml b/tests/QS/regtest-mom-1/TEST_FILES.toml index 08849870ee..6bb763966e 100644 --- a/tests/QS/regtest-mom-1/TEST_FILES.toml +++ b/tests/QS/regtest-mom-1/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-mom-2/TEST_FILES.toml b/tests/QS/regtest-mom-2/TEST_FILES.toml index 9d9ee6a5d4..204a2c90a8 100644 --- a/tests/QS/regtest-mom-2/TEST_FILES.toml +++ b/tests/QS/regtest-mom-2/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-nonortho/TEST_FILES.toml b/tests/QS/regtest-nonortho/TEST_FILES.toml index cb5d1faa23..2851fd4e0f 100644 --- a/tests/QS/regtest-nonortho/TEST_FILES.toml +++ b/tests/QS/regtest-nonortho/TEST_FILES.toml @@ -2,7 +2,7 @@ "graphite2.inp" = [{matcher="M002", tol=3e-09, ref=-0.197272966932E+02}] "graphite3.inp" = [{matcher="M002", tol=2e-09, ref=-0.195249325151E+02}] "graphite-stm.inp" = [] -"graphite-lumo.inp" = [{matcher="M030", tol=1.0E-14, ref=-15.517030}] +"graphite-lumo.inp" = [{matcher="E_gap_DFT", tol=1.0E-14, ref=-15.517030}] "graph_b111.inp" = [{matcher="M031", tol=1.0E-10, ref=2.15956187930E+05}] "graph_b111_gapw.inp" = [{matcher="M031", tol=1.0E-10, ref=1.70660769662E+05}] #EOF diff --git a/tests/QS/regtest-optbas/TEST_FILES.toml b/tests/QS/regtest-optbas/TEST_FILES.toml index b40c740dfa..1d49e7f74e 100644 --- a/tests/QS/regtest-optbas/TEST_FILES.toml +++ b/tests/QS/regtest-optbas/TEST_FILES.toml @@ -1,6 +1,6 @@ # test optimize basis -"H2O-ref.inp" = [{matcher="M001", tol=9e-14, ref=-17.02896604845343}] -"H2-ref.inp" = [{matcher="M001", tol=9e-14, ref=-1.11824989194243}] +"H2O-ref.inp" = [{matcher="E_total", tol=9e-14, ref=-17.02896604845343}] +"H2-ref.inp" = [{matcher="E_total", tol=9e-14, ref=-1.11824989194243}] "opt-1.inp" = [{matcher="M055", tol=1e-14, ref=-0.46916008E+03}] "opt-2.inp" = [{matcher="M055", tol=1e-14, ref=-0.55279835E+03}] #EOF diff --git a/tests/QS/regtest-ot-1/TEST_FILES.toml b/tests/QS/regtest-ot-1/TEST_FILES.toml index 45f6f15e9d..19376fad58 100644 --- a/tests/QS/regtest-ot-1/TEST_FILES.toml +++ b/tests/QS/regtest-ot-1/TEST_FILES.toml @@ -3,50 +3,50 @@ # 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.inp" = [{matcher="M001", tol=4.0E-14, ref=-17.13993294347306}] -"H2O-print.inp" = [{matcher="M001", tol=4.0E-14, ref=-17.13993294347306}] +"H2O.inp" = [{matcher="E_total", tol=4.0E-14, ref=-17.13993294347306}] +"H2O-print.inp" = [{matcher="E_total", tol=4.0E-14, ref=-17.13993294347306}] #restart -"H2O-OT-1.inp" = [{matcher="M001", tol=8e-13, ref=-17.13993288711863}] +"H2O-OT-1.inp" = [{matcher="E_total", tol=8e-13, ref=-17.13993288711863}] #restart -"H2O-OT-2.inp" = [{matcher="M001", tol=8e-14, ref=-17.13993271169253}] +"H2O-OT-2.inp" = [{matcher="E_total", tol=8e-14, ref=-17.13993271169253}] #restart -"H2O-OT-3.inp" = [{matcher="M001", tol=7e-14, ref=-17.14010565296123}] +"H2O-OT-3.inp" = [{matcher="E_total", tol=7e-14, ref=-17.14010565296123}] #restart -"H2O-OT-4.inp" = [{matcher="M001", tol=1e-13, ref=-17.13983663796186}] +"H2O-OT-4.inp" = [{matcher="E_total", tol=1e-13, ref=-17.13983663796186}] # restart, state selective -"H2O-OT-5.inp" = [{matcher="M001", tol=5e-14, ref=-17.14028120016578}] +"H2O-OT-5.inp" = [{matcher="E_total", tol=5e-14, ref=-17.14028120016578}] # LSD -"H2-1.inp" = [{matcher="M001", tol=4e-13, ref=-0.81434928939885998}] -"H2-2.inp" = [{matcher="M001", tol=8e-13, ref=-0.80551808334119002}] -"H2-3.inp" = [{matcher="M001", tol=6e-13, ref=-0.81893458480536996}] +"H2-1.inp" = [{matcher="E_total", tol=4e-13, ref=-0.81434928939885998}] +"H2-2.inp" = [{matcher="E_total", tol=8e-13, ref=-0.80551808334119002}] +"H2-3.inp" = [{matcher="E_total", tol=6e-13, ref=-0.81893458480536996}] # more complete OT testing -"Ar-14.inp" = [{matcher="M001", tol=4e-13, ref=-20.95260103651540}] -"Ar-15.inp" = [{matcher="M001", tol=3e-13, ref=-20.949153287444471}] -"Ar-16.inp" = [{matcher="M001", tol=4e-13, ref=-20.95260103651540}] -"Ar-17.inp" = [{matcher="M001", tol=4e-13, ref=-20.94915310647679}] -"Ar-18.inp" = [{matcher="M001", tol=4e-13, ref=-20.95260103651540}] -"Ar-19.inp" = [{matcher="M001", tol=4e-13, ref=-20.949153294889189}] -"Ar-20.inp" = [{matcher="M001", tol=4e-13, ref=-20.95260103651540}] -"Ar-21.inp" = [{matcher="M001", tol=3e-13, ref=-20.949153295811559}] +"Ar-14.inp" = [{matcher="E_total", tol=4e-13, ref=-20.95260103651540}] +"Ar-15.inp" = [{matcher="E_total", tol=3e-13, ref=-20.949153287444471}] +"Ar-16.inp" = [{matcher="E_total", tol=4e-13, ref=-20.95260103651540}] +"Ar-17.inp" = [{matcher="E_total", tol=4e-13, ref=-20.94915310647679}] +"Ar-18.inp" = [{matcher="E_total", tol=4e-13, ref=-20.95260103651540}] +"Ar-19.inp" = [{matcher="E_total", tol=4e-13, ref=-20.949153294889189}] +"Ar-20.inp" = [{matcher="E_total", tol=4e-13, ref=-20.95260103651540}] +"Ar-21.inp" = [{matcher="E_total", tol=3e-13, ref=-20.949153295811559}] # OT and occuation -"H2O-7.inp" = [{matcher="M001", tol=5.0E-14, ref=-16.61131960956056}] -"H2O-8.inp" = [{matcher="M001", tol=2e-07, ref=-16.810982640293279}] -"H2O-9.inp" = [{matcher="M001", tol=3e-09, ref=-16.811010284996321}] -"H2O-10.inp" = [{matcher="M001", tol=2e-10, ref=-16.811011547670141}] +"H2O-7.inp" = [{matcher="E_total", tol=5.0E-14, ref=-16.61131960956056}] +"H2O-8.inp" = [{matcher="E_total", tol=2e-07, ref=-16.810982640293279}] +"H2O-9.inp" = [{matcher="E_total", tol=3e-09, ref=-16.811010284996321}] +"H2O-10.inp" = [{matcher="E_total", tol=2e-10, ref=-16.811011547670141}] # OT ASPC -"H2O-OT-ASPC-1.inp" = [{matcher="M001", tol=4e-14, ref=-17.13993294752105}] -"H2O-OT-ASPC-2.inp" = [{matcher="M001", tol=3e-14, ref=-17.13994191008365}] -"H2O-OT-ASPC-3.inp" = [{matcher="M001", tol=2e-14, ref=-17.13994199189048}] -"H2O-OT-ASPC-4.inp" = [{matcher="M001", tol=3e-14, ref=-17.13994198373829}] -"H2O-OT-ASPC-5.inp" = [{matcher="M001", tol=3e-14, ref=-17.13993068768173}] -"H2O-OT-ASPC-6.inp" = [{matcher="M001", tol=5e-14, ref=-17.13941008477993}] +"H2O-OT-ASPC-1.inp" = [{matcher="E_total", tol=4e-14, ref=-17.13993294752105}] +"H2O-OT-ASPC-2.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13994191008365}] +"H2O-OT-ASPC-3.inp" = [{matcher="E_total", tol=2e-14, ref=-17.13994199189048}] +"H2O-OT-ASPC-4.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13994198373829}] +"H2O-OT-ASPC-5.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13993068768173}] +"H2O-OT-ASPC-6.inp" = [{matcher="E_total", tol=5e-14, ref=-17.13941008477993}] # Input driven basis set and potential -"H2O-bs_input.inp" = [{matcher="M001", tol=4e-14, ref=-17.13993294347306}] +"H2O-bs_input.inp" = [{matcher="E_total", tol=4e-14, ref=-17.13993294347306}] #broyden -"H2O-broyden-1.inp" = [{matcher="M001", tol=3e-14, ref=-17.16150836032286}] -"H2O-broyden-2.inp" = [{matcher="M001", tol=2e-05, ref=-17.160495479573299}] +"H2O-broyden-1.inp" = [{matcher="E_total", tol=3e-14, ref=-17.16150836032286}] +"H2O-broyden-2.inp" = [{matcher="E_total", tol=2e-05, ref=-17.160495479573299}] #inverse_update_preconditioner solve -"H2O-inverse_up.inp" = [{matcher="M001", tol=2e-14, ref=-17.14017488222629}] +"H2O-inverse_up.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14017488222629}] #magnetic dipole moment "H2O-magnetic.inp" = [{matcher="M017", tol=1.0E-14, ref=0.00000000}] #EOF diff --git a/tests/QS/regtest-ot-2/TEST_FILES.toml b/tests/QS/regtest-ot-2/TEST_FILES.toml index 9dd1cd93ef..88e467a837 100644 --- a/tests/QS/regtest-ot-2/TEST_FILES.toml +++ b/tests/QS/regtest-ot-2/TEST_FILES.toml @@ -4,48 +4,48 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # some tests of restricted -"N3-1.inp" = [{matcher="M001", tol=1e-13, ref=-29.598211761677990}] -"N3-2.inp" = [{matcher="M001", tol=1e-11, ref=-29.659321253359352}] +"N3-1.inp" = [{matcher="E_total", tol=1e-13, ref=-29.598211761677990}] +"N3-2.inp" = [{matcher="E_total", tol=1e-11, ref=-29.659321253359352}] # some tests of SIC needs restarting from N3-1 for stability # teo: no need anymore due to the new way of handling the restart # file. it's not overwritten anymore.. -"N3-3.inp" = [{matcher="M001", tol=3e-10, ref=-29.491040406465800}] -"N3-4.inp" = [{matcher="M001", tol=3e-11, ref=-29.213932668608030}] -"N3-5.inp" = [{matcher="M001", tol=5e-11, ref=-29.506368574290280}] -"N3-6.inp" = [{matcher="M001", tol=2e-10, ref=-29.471559007370779}] -"N3-7.inp" = [{matcher="M001", tol=4e-11, ref=-29.342459964811640}] -"N3-8.inp" = [{matcher="M001", tol=2e-11, ref=-27.495888805583650}] -"N3-9.inp" = [{matcher="M001", tol=8e-07, ref=-29.518552099878299}] -"N3-10.inp" = [{matcher="M001", tol=2e-12, ref=-29.768854965665940}] +"N3-3.inp" = [{matcher="E_total", tol=3e-10, ref=-29.491040406465800}] +"N3-4.inp" = [{matcher="E_total", tol=3e-11, ref=-29.213932668608030}] +"N3-5.inp" = [{matcher="E_total", tol=5e-11, ref=-29.506368574290280}] +"N3-6.inp" = [{matcher="E_total", tol=2e-10, ref=-29.471559007370779}] +"N3-7.inp" = [{matcher="E_total", tol=4e-11, ref=-29.342459964811640}] +"N3-8.inp" = [{matcher="E_total", tol=2e-11, ref=-27.495888805583650}] +"N3-9.inp" = [{matcher="E_total", tol=8e-07, ref=-29.518552099878299}] +"N3-10.inp" = [{matcher="E_total", tol=2e-12, ref=-29.768854965665940}] # further sics -"H2O-sic-ad-1.inp" = [{matcher="M001", tol=6e-14, ref=-16.09479367271414}] -"H2O-sic-ad-2.inp" = [{matcher="M001", tol=4e-14, ref=-16.19211475613392}] +"H2O-sic-ad-1.inp" = [{matcher="E_total", tol=6e-14, ref=-16.09479367271414}] +"H2O-sic-ad-2.inp" = [{matcher="E_total", tol=4e-14, ref=-16.19211475613392}] # running H LSD -"H-1.inp" = [{matcher="M001", tol=1e-13, ref=-0.4874782292714}] -"H-2.inp" = [{matcher="M001", tol=8e-14, ref=-0.48747588716604001}] +"H-1.inp" = [{matcher="E_total", tol=1e-13, ref=-0.4874782292714}] +"H-2.inp" = [{matcher="E_total", tol=8e-14, ref=-0.48747588716604001}] # elec_conf -"H2O-1.inp" = [{matcher="M001", tol=5e-14, ref=-15.42239209735920}] +"H2O-1.inp" = [{matcher="E_total", tol=5e-14, ref=-15.42239209735920}] # outer scf with FULL_ALL -"H2O.inp" = [{matcher="M001", tol=4e-13, ref=-17.16150637179184}] +"H2O.inp" = [{matcher="E_total", tol=4e-13, ref=-17.16150637179184}] # different parallel distributions -"H2O-dist-1.inp" = [{matcher="M001", tol=8e-14, ref=-34.28553811389267}] -"H2O-dist-2.inp" = [{matcher="M001", tol=8e-14, ref=-34.28553811389267}] -"H2O-dist-3.inp" = [{matcher="M001", tol=8e-14, ref=-34.28553811389267}] -"H2O-dist-4.inp" = [{matcher="M001", tol=8e-14, ref=-34.28553811389267}] -"H2O-dist-8.inp" = [{matcher="M001", tol=9e-14, ref=-33.47012389900991}] -"H2_trip.inp" = [{matcher="M001", tol=2e-12, ref=-0.71619563505473}] -"C-sic-1.inp" = [{matcher="M001", tol=5e-13, ref=-5.25260234791279}] -"C-sic-2.inp" = [{matcher="M001", tol=1e-13, ref=-5.28420620593518}] +"H2O-dist-1.inp" = [{matcher="E_total", tol=8e-14, ref=-34.28553811389267}] +"H2O-dist-2.inp" = [{matcher="E_total", tol=8e-14, ref=-34.28553811389267}] +"H2O-dist-3.inp" = [{matcher="E_total", tol=8e-14, ref=-34.28553811389267}] +"H2O-dist-4.inp" = [{matcher="E_total", tol=8e-14, ref=-34.28553811389267}] +"H2O-dist-8.inp" = [{matcher="E_total", tol=9e-14, ref=-33.47012389900991}] +"H2_trip.inp" = [{matcher="E_total", tol=2e-12, ref=-0.71619563505473}] +"C-sic-1.inp" = [{matcher="E_total", tol=5e-13, ref=-5.25260234791279}] +"C-sic-2.inp" = [{matcher="E_total", tol=1e-13, ref=-5.28420620593518}] # ot with fractional occupations -"C_ot.inp" = [{matcher="M001", tol=1e-13, ref=-5.33746454516253}] +"C_ot.inp" = [{matcher="E_total", tol=1e-13, ref=-5.33746454516253}] # use of the fermi distribution -"C_fermi.inp" = [{matcher="M001", tol=1e-13, ref=-5.34109284627944}] -"Al_fermi.inp" = [{matcher="M001", tol=5e-14, ref=-8.17296838715160}] +"C_fermi.inp" = [{matcher="E_total", tol=1e-13, ref=-5.34109284627944}] +"Al_fermi.inp" = [{matcher="E_total", tol=5e-14, ref=-8.17296838715160}] # go through planned FFTs, but don't check results, they will depend on the selected plan "H2O-plan-2.inp" = [] "H2O-plan-3.inp" = [] #broyden minimization -"H2O-broy.inp" = [{matcher="M001", tol=5.0E-14, ref=-15.92280592863554}] +"H2O-broy.inp" = [{matcher="E_total", tol=5.0E-14, ref=-15.92280592863554}] #BASIC_SPATIAL_DISTRIBUTION test -"H2O-dist-17.inp" = [{matcher="M001", tol=9e-14, ref=-33.47012389900991}] +"H2O-dist-17.inp" = [{matcher="E_total", tol=9e-14, ref=-33.47012389900991}] #EOF diff --git a/tests/QS/regtest-ot-refine-2/TEST_FILES.toml b/tests/QS/regtest-ot-refine-2/TEST_FILES.toml index 4a62c3e9e1..cb82f5b8de 100644 --- a/tests/QS/regtest-ot-refine-2/TEST_FILES.toml +++ b/tests/QS/regtest-ot-refine-2/TEST_FILES.toml @@ -3,28 +3,28 @@ # 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_ot_chol_1.inp" = [{matcher="M001", tol=9e-14, ref=-17.09532117669215}] -"h2o_ot_chol_diis_1.inp" = [{matcher="M001", tol=2e-14, ref=-17.13847256795214}] -"h2o_ot_lwdn_1.inp" = [{matcher="M001", tol=1e-13, ref=-17.09607220197871}] -"h2o_ot_lwdn_diis_1.inp" = [{matcher="M001", tol=3e-14, ref=-17.13832134601361}] -"o2_ot_chol_1.inp" = [{matcher="M001", tol=2e-13, ref=-31.70785812513002}] -"o2_ot_chol_diis_1.inp" = [{matcher="M001", tol=3e-14, ref=-31.82229826058755}] -"o2_ot_lwdn_1.inp" = [{matcher="M001", tol=2e-13, ref=-31.70373819277881}] -"o2_ot_lwdn_diis_1.inp" = [{matcher="M001", tol=3e-14, ref=-31.81621403029244}] -"h2o_ot_precond_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-15.99989407904090}] -"h2o_ot_precond_3.inp" = [{matcher="M001", tol=1.0E-14, ref=-15.99989407904090}] -"h2o_ot_precond_5.inp" = [{matcher="M001", tol=1.0E-14, ref=-15.99918948167220}] -"h2o_ot_precond_6.inp" = [{matcher="M001", tol=1.0E-14, ref=-15.99918948167220}] -"h2o_ot_precond_7.inp" = [{matcher="M001", tol=2.0E-14, ref=-15.97103079420190}] -"h2o_ot_precond_8.inp" = [{matcher="M001", tol=1.0E-14, ref=-15.97103079420190}] -"h2o_ot_precond_10.inp" = [{matcher="M001", tol=1.0E-14, ref=-16.03148125390910}] -"h2o_ot_precond_11.inp" = [{matcher="M001", tol=1.0E-14, ref=-16.03148125390910}] -"no_ot_precond_2.inp" = [{matcher="M001", tol=1.0E-14, ref=-24.42342773822931}] -"no_ot_precond_3.inp" = [{matcher="M001", tol=1.0E-14, ref=-24.42342773822931}] -"no_ot_precond_5.inp" = [{matcher="M001", tol=3e-14, ref=-24.52785846600640}] -"no_ot_precond_6.inp" = [{matcher="M001", tol=3e-14, ref=-24.52785846600640}] -"no_ot_precond_7.inp" = [{matcher="M001", tol=1.0E-14, ref=-24.50843741735971}] -"no_ot_precond_8.inp" = [{matcher="M001", tol=1.0E-14, ref=-24.50843741735971}] -"no_ot_precond_10.inp" = [{matcher="M001", tol=1.0E-14, ref=-24.51330398781535}] -"no_ot_precond_11.inp" = [{matcher="M001", tol=1.0E-14, ref=-24.51330398781535}] +"h2o_ot_chol_1.inp" = [{matcher="E_total", tol=9e-14, ref=-17.09532117669215}] +"h2o_ot_chol_diis_1.inp" = [{matcher="E_total", tol=2e-14, ref=-17.13847256795214}] +"h2o_ot_lwdn_1.inp" = [{matcher="E_total", tol=1e-13, ref=-17.09607220197871}] +"h2o_ot_lwdn_diis_1.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13832134601361}] +"o2_ot_chol_1.inp" = [{matcher="E_total", tol=2e-13, ref=-31.70785812513002}] +"o2_ot_chol_diis_1.inp" = [{matcher="E_total", tol=3e-14, ref=-31.82229826058755}] +"o2_ot_lwdn_1.inp" = [{matcher="E_total", tol=2e-13, ref=-31.70373819277881}] +"o2_ot_lwdn_diis_1.inp" = [{matcher="E_total", tol=3e-14, ref=-31.81621403029244}] +"h2o_ot_precond_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-15.99989407904090}] +"h2o_ot_precond_3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-15.99989407904090}] +"h2o_ot_precond_5.inp" = [{matcher="E_total", tol=1.0E-14, ref=-15.99918948167220}] +"h2o_ot_precond_6.inp" = [{matcher="E_total", tol=1.0E-14, ref=-15.99918948167220}] +"h2o_ot_precond_7.inp" = [{matcher="E_total", tol=2.0E-14, ref=-15.97103079420190}] +"h2o_ot_precond_8.inp" = [{matcher="E_total", tol=1.0E-14, ref=-15.97103079420190}] +"h2o_ot_precond_10.inp" = [{matcher="E_total", tol=1.0E-14, ref=-16.03148125390910}] +"h2o_ot_precond_11.inp" = [{matcher="E_total", tol=1.0E-14, ref=-16.03148125390910}] +"no_ot_precond_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-24.42342773822931}] +"no_ot_precond_3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-24.42342773822931}] +"no_ot_precond_5.inp" = [{matcher="E_total", tol=3e-14, ref=-24.52785846600640}] +"no_ot_precond_6.inp" = [{matcher="E_total", tol=3e-14, ref=-24.52785846600640}] +"no_ot_precond_7.inp" = [{matcher="E_total", tol=1.0E-14, ref=-24.50843741735971}] +"no_ot_precond_8.inp" = [{matcher="E_total", tol=1.0E-14, ref=-24.50843741735971}] +"no_ot_precond_10.inp" = [{matcher="E_total", tol=1.0E-14, ref=-24.51330398781535}] +"no_ot_precond_11.inp" = [{matcher="E_total", tol=1.0E-14, ref=-24.51330398781535}] #EOF diff --git a/tests/QS/regtest-ot-refine-3/TEST_FILES.toml b/tests/QS/regtest-ot-refine-3/TEST_FILES.toml index caa387ca04..fa47da0955 100644 --- a/tests/QS/regtest-ot-refine-3/TEST_FILES.toml +++ b/tests/QS/regtest-ot-refine-3/TEST_FILES.toml @@ -3,16 +3,16 @@ # 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_ot_lwdn_on_the_fly_l1.inp" = [{matcher="M001", tol=5e-14, ref=-17.13045715683762}] -"h2o_ot_poly_on_the_fly_l1.inp" = [{matcher="M001", tol=6e-14, ref=-17.13045715683761}] -"o2_ot_lwdn_on_the_fly_l1.inp" = [{matcher="M001", tol=2e-13, ref=-31.70815200232861}] -"o2_ot_poly_on_the_fly_l1.inp" = [{matcher="M001", tol=2e-13, ref=-31.70815200232861}] -"h2o_ot_refine_3.inp" = [{matcher="M001", tol=3e-14, ref=-17.08884672065213}] -"h2o_ot_refine_4.inp" = [{matcher="M001", tol=2e-14, ref=-17.11857283464189}] -"o2_ot_refine_3.inp" = [{matcher="M001", tol=5e-13, ref=-31.60858514412410}] -"o2_ot_refine_4.inp" = [{matcher="M001", tol=2e-13, ref=-31.58768162895743}] -"h2o_ot_precond_1.inp" = [{matcher="M001", tol=4e-14, ref=-16.05766867329444}] -"h2o_ot_precond_2.inp" = [{matcher="M001", tol=4e-14, ref=-16.06790080254975}] -"h2o_ot_precond_3.inp" = [{matcher="M001", tol=4e-14, ref=-16.02559849783371}] -"h2o_ot_precond_4.inp" = [{matcher="M001", tol=4e-14, ref=-15.85782186391535}] +"h2o_ot_lwdn_on_the_fly_l1.inp" = [{matcher="E_total", tol=5e-14, ref=-17.13045715683762}] +"h2o_ot_poly_on_the_fly_l1.inp" = [{matcher="E_total", tol=6e-14, ref=-17.13045715683761}] +"o2_ot_lwdn_on_the_fly_l1.inp" = [{matcher="E_total", tol=2e-13, ref=-31.70815200232861}] +"o2_ot_poly_on_the_fly_l1.inp" = [{matcher="E_total", tol=2e-13, ref=-31.70815200232861}] +"h2o_ot_refine_3.inp" = [{matcher="E_total", tol=3e-14, ref=-17.08884672065213}] +"h2o_ot_refine_4.inp" = [{matcher="E_total", tol=2e-14, ref=-17.11857283464189}] +"o2_ot_refine_3.inp" = [{matcher="E_total", tol=5e-13, ref=-31.60858514412410}] +"o2_ot_refine_4.inp" = [{matcher="E_total", tol=2e-13, ref=-31.58768162895743}] +"h2o_ot_precond_1.inp" = [{matcher="E_total", tol=4e-14, ref=-16.05766867329444}] +"h2o_ot_precond_2.inp" = [{matcher="E_total", tol=4e-14, ref=-16.06790080254975}] +"h2o_ot_precond_3.inp" = [{matcher="E_total", tol=4e-14, ref=-16.02559849783371}] +"h2o_ot_precond_4.inp" = [{matcher="E_total", tol=4e-14, ref=-15.85782186391535}] #EOF diff --git a/tests/QS/regtest-ot-refine/TEST_FILES.toml b/tests/QS/regtest-ot-refine/TEST_FILES.toml index fef846211b..c096cc10b0 100644 --- a/tests/QS/regtest-ot-refine/TEST_FILES.toml +++ b/tests/QS/regtest-ot-refine/TEST_FILES.toml @@ -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 -"h2o_ot_refine_1.inp" = [{matcher="M001", tol=1e-13, ref=-17.15555830623747}] -"h2o_ot_refine_2.inp" = [{matcher="M001", tol=2e-13, ref=-17.09533893327906}] -"h2o_ot_refine_diis_1.inp" = [{matcher="M001", tol=7e-14, ref=-17.16034285286430}] -"h2o_ot_refine_diis_2.inp" = [{matcher="M001", tol=3e-14, ref=-17.13286784415029}] -"o2_ot_refine_1.inp" = [{matcher="M001", tol=1e-13, ref=-31.50322326962441}] -"o2_ot_refine_2.inp" = [{matcher="M001", tol=1e-13, ref=-31.29867256671142}] -"o2_ot_refine_diis_1.inp" = [{matcher="M001", tol=8e-14, ref=-31.68975974949591}] -"o2_ot_refine_diis_2.inp" = [{matcher="M001", tol=5e-14, ref=-31.26277230138910}] +"h2o_ot_refine_1.inp" = [{matcher="E_total", tol=1e-13, ref=-17.15555830623747}] +"h2o_ot_refine_2.inp" = [{matcher="E_total", tol=2e-13, ref=-17.09533893327906}] +"h2o_ot_refine_diis_1.inp" = [{matcher="E_total", tol=7e-14, ref=-17.16034285286430}] +"h2o_ot_refine_diis_2.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13286784415029}] +"o2_ot_refine_1.inp" = [{matcher="E_total", tol=1e-13, ref=-31.50322326962441}] +"o2_ot_refine_2.inp" = [{matcher="E_total", tol=1e-13, ref=-31.29867256671142}] +"o2_ot_refine_diis_1.inp" = [{matcher="E_total", tol=8e-14, ref=-31.68975974949591}] +"o2_ot_refine_diis_2.inp" = [{matcher="E_total", tol=5e-14, ref=-31.26277230138910}] "ethylene_l1_loc.inp" = [{matcher="M013", tol=1.0E-14, ref=0.4063601640E+02}] -"o2_ot_refine_roks.inp" = [{matcher="M001", tol=1e-13, ref=-31.23722653728602}] +"o2_ot_refine_roks.inp" = [{matcher="E_total", tol=1e-13, ref=-31.23722653728602}] #EOF diff --git a/tests/QS/regtest-ot/TEST_FILES.toml b/tests/QS/regtest-ot/TEST_FILES.toml index 53c50957ee..0ac8dc86a0 100644 --- a/tests/QS/regtest-ot/TEST_FILES.toml +++ b/tests/QS/regtest-ot/TEST_FILES.toml @@ -4,47 +4,47 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -"C2H4-init.inp" = [{matcher="M001", tol=2.0E-14, ref=-12.67942273926137}] -"C2H4.inp" = [{matcher="M001", tol=3e-14, ref=-13.40449179131761}] +"C2H4-init.inp" = [{matcher="E_total", tol=2.0E-14, ref=-12.67942273926137}] +"C2H4.inp" = [{matcher="E_total", tol=3e-14, ref=-13.40449179131761}] # test ddapc constraints -"He2_ddapc_constraint.inp" = [{matcher="M001", tol=2e-12, ref=-5.12409717641076}] -"He2_ddapc_constraint-2.inp" = [{matcher="M001", tol=4e-05, ref=-45.939163153444291}] -"He2_ddapc_constraint-3.inp" = [{matcher="M001", tol=4e-09, ref=-6.8373640812944796}] +"He2_ddapc_constraint.inp" = [{matcher="E_total", tol=2e-12, ref=-5.12409717641076}] +"He2_ddapc_constraint-2.inp" = [{matcher="E_total", tol=4e-05, ref=-45.939163153444291}] +"He2_ddapc_constraint-3.inp" = [{matcher="E_total", tol=4e-09, ref=-6.8373640812944796}] # outer scf loop none -"He2_none.inp" = [{matcher="M001", tol=3e-13, ref=-5.14307655580282}] -"He2_none_full_all.inp" = [{matcher="M001", tol=7e-13, ref=-5.1463341944901098}] -"He2_none_full_single.inp" = [{matcher="M001", tol=3e-13, ref=-5.14635296460525}] -"He2_none_full_inverse.inp" = [{matcher="M001", tol=2e-09, ref=-5.1463532149369504}] +"He2_none.inp" = [{matcher="E_total", tol=3e-13, ref=-5.14307655580282}] +"He2_none_full_all.inp" = [{matcher="E_total", tol=7e-13, ref=-5.1463341944901098}] +"He2_none_full_single.inp" = [{matcher="E_total", tol=3e-13, ref=-5.14635296460525}] +"He2_none_full_inverse.inp" = [{matcher="E_total", tol=2e-09, ref=-5.1463532149369504}] "He2_lumos.inp" = [] # check that ot / geo / mo / pdos can be used together -"H2O-geo-ot-evals.inp" = [{matcher="M001", tol=3e-13, ref=-16.79779859561386}] -"H2O-geo-ot-mols.inp" = [{matcher="M001", tol=3e-13, ref=-33.56384349082011}] -"H2O-geo-ot-pdos.inp" = [{matcher="M001", tol=3e-13, ref=-17.11010057083330}] -"H2O-geo-pdos.inp" = [{matcher="M001", tol=5e-14, ref=-17.11090886162136}] -"H2O-geo-pdos_comp.inp" = [{matcher="M001", tol=4e-14, ref=-17.11090886166302}] -"H2O-geo-ot-pdos-lumo-comp.inp" = [{matcher="M001", tol=3e-13, ref=-17.11010057083329}] -"H2O-geo-pdos_comp_list.inp" = [{matcher="M001", tol=4e-14, ref=-17.11090886166302}] -"H2O-geo-ot-lumo-all.inp" = [{matcher="M001", tol=9e-14, ref=-17.08951226957496}] +"H2O-geo-ot-evals.inp" = [{matcher="E_total", tol=3e-13, ref=-16.79779859561386}] +"H2O-geo-ot-mols.inp" = [{matcher="E_total", tol=3e-13, ref=-33.56384349082011}] +"H2O-geo-ot-pdos.inp" = [{matcher="E_total", tol=3e-13, ref=-17.11010057083330}] +"H2O-geo-pdos.inp" = [{matcher="E_total", tol=5e-14, ref=-17.11090886162136}] +"H2O-geo-pdos_comp.inp" = [{matcher="E_total", tol=4e-14, ref=-17.11090886166302}] +"H2O-geo-ot-pdos-lumo-comp.inp" = [{matcher="E_total", tol=3e-13, ref=-17.11010057083329}] +"H2O-geo-pdos_comp_list.inp" = [{matcher="E_total", tol=4e-14, ref=-17.11090886166302}] +"H2O-geo-ot-lumo-all.inp" = [{matcher="E_total", tol=9e-14, ref=-17.08951226957496}] # sic ddapc decoupled -"sic_ddapc_rt.inp" = [{matcher="M001", tol=2E-11, ref=-13.49756236388298}] +"sic_ddapc_rt.inp" = [{matcher="E_total", tol=2E-11, ref=-13.49756236388298}] # introduce coeff -"He2_ddapc_constraint-4.inp" = [{matcher="M001", tol=2e-12, ref=-5.1130698445832703}] +"He2_ddapc_constraint-4.inp" = [{matcher="E_total", tol=2e-12, ref=-5.1130698445832703}] #test constraint on becke wight population -"H2-BECKE-MD.inp" = [{matcher="M001", tol=1e-03, ref=-1.2233386124261501}] +"H2-BECKE-MD.inp" = [{matcher="E_total", tol=1e-03, ref=-1.2233386124261501}] "H2-diffBECKE-ET_coupling.inp" = [{matcher="M011", tol=5e-08, ref=-1.24257949981589}] # just energy with sic -"sic_energy.inp" = [{matcher="M001", tol=6e-14, ref=-16.68885651353145}] +"sic_energy.inp" = [{matcher="E_total", tol=6e-14, ref=-16.68885651353145}] # elf -"C2H4-elf.inp" = [{matcher="M001", tol=1.0E-14, ref=-13.40989428421623}] +"C2H4-elf.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.40989428421623}] # analytic poisson solver -"He_a_xyz.inp" = [{matcher="M001", tol=2e-13, ref=-2.7989297163646398}] -"He_a_xz.inp" = [{matcher="M001", tol=5e-11, ref=-2.79892785102722}] -"He_a_yz.inp" = [{matcher="M001", tol=5e-11, ref=-2.79892785102722}] -"He_a_xy.inp" = [{matcher="M001", tol=5e-11, ref=-2.79892785102722}] -"He_a_x.inp" = [{matcher="M001", tol=2e-13, ref=-2.79892988624903}] -"He_a_y.inp" = [{matcher="M001", tol=2e-13, ref=-2.79892988624903}] -"He_a_z.inp" = [{matcher="M001", tol=2e-13, ref=-2.79892988624903}] +"He_a_xyz.inp" = [{matcher="E_total", tol=2e-13, ref=-2.7989297163646398}] +"He_a_xz.inp" = [{matcher="E_total", tol=5e-11, ref=-2.79892785102722}] +"He_a_yz.inp" = [{matcher="E_total", tol=5e-11, ref=-2.79892785102722}] +"He_a_xy.inp" = [{matcher="E_total", tol=5e-11, ref=-2.79892785102722}] +"He_a_x.inp" = [{matcher="E_total", tol=2e-13, ref=-2.79892988624903}] +"He_a_y.inp" = [{matcher="E_total", tol=2e-13, ref=-2.79892988624903}] +"He_a_z.inp" = [{matcher="E_total", tol=2e-13, ref=-2.79892988624903}] # DOS -"H2O-geo-dos-1.inp" = [{matcher="M001", tol=5e-14, ref=-17.11090886164507}] -"H2O-geo-dos-2.inp" = [{matcher="M001", tol=5e-14, ref=-17.11090886164507}] +"H2O-geo-dos-1.inp" = [{matcher="E_total", tol=5e-14, ref=-17.11090886164507}] +"H2O-geo-dos-2.inp" = [{matcher="E_total", tol=5e-14, ref=-17.11090886164507}] #EOF diff --git a/tests/QS/regtest-p-efield/TEST_FILES.toml b/tests/QS/regtest-p-efield/TEST_FILES.toml index a716f26134..efecac0099 100644 --- a/tests/QS/regtest-p-efield/TEST_FILES.toml +++ b/tests/QS/regtest-p-efield/TEST_FILES.toml @@ -4,19 +4,19 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -"H2O-field-gopt.inp" = [{matcher="M001", tol=3e-11, ref=-16.82099420860903}] -"H2O-field-gopt-lsd.inp" = [{matcher="M001", tol=4e-12, ref=-16.84348812829990}] -"H2O-field.inp" = [{matcher="M001", tol=4e-13, ref=-15.90320150373305}] -"H2O-field-lsd.inp" = [{matcher="M001", tol=4e-14, ref=-15.92914916395207}] +"H2O-field-gopt.inp" = [{matcher="E_total", tol=3e-11, ref=-16.82099420860903}] +"H2O-field-gopt-lsd.inp" = [{matcher="E_total", tol=4e-12, ref=-16.84348812829990}] +"H2O-field.inp" = [{matcher="E_total", tol=4e-13, ref=-15.90320150373305}] +"H2O-field-lsd.inp" = [{matcher="E_total", tol=4e-14, ref=-15.92914916395207}] "H2O-field-list.inp" = [{matcher="M002", tol=1e-14, ref=-0.171095788220e+02}] -"HF-field.inp" = [{matcher="M001", tol=1e-12, ref=-24.70767796237102}] -"HF-field-gopt.inp" = [{matcher="M001", tol=1e-12, ref=-24.70292863028889}] +"HF-field.inp" = [{matcher="E_total", tol=1e-12, ref=-24.70767796237102}] +"HF-field-gopt.inp" = [{matcher="E_total", tol=1e-12, ref=-24.70292863028889}] "HF-field-debug.inp" = [] "HF-dfilter-debug.inp" = [] -"HF-dfield-gopt.inp" = [{matcher="M001", tol=1e-12, ref=-24.70417205608725}] -"HF-dfield.inp" = [{matcher="M001", tol=1e-12, ref=-24.70404339826408}] +"HF-dfield-gopt.inp" = [{matcher="E_total", tol=1e-12, ref=-24.70417205608725}] +"HF-dfield.inp" = [{matcher="E_total", tol=1e-12, ref=-24.70404339826408}] "HF-dfield-debug.inp" = [] -"HF-loc-field.inp" = [{matcher="M001", tol=1e-12, ref=-24.70412191165735}] -"HF-loc-field-gopt.inp" = [{matcher="M001", tol=1e-12, ref=-24.72100063320875}] +"HF-loc-field.inp" = [{matcher="E_total", tol=1e-12, ref=-24.70412191165735}] +"HF-loc-field-gopt.inp" = [{matcher="E_total", tol=1e-12, ref=-24.72100063320875}] "HF-loc-field-debug.inp" = [] #EOF diff --git a/tests/QS/regtest-pod/TEST_FILES.toml b/tests/QS/regtest-pod/TEST_FILES.toml index a96a61b7c5..04852b151a 100644 --- a/tests/QS/regtest-pod/TEST_FILES.toml +++ b/tests/QS/regtest-pod/TEST_FILES.toml @@ -1,7 +1,7 @@ # POD regression test - coupling values -"helium-pbe-3A.inp" = [{matcher="M001", tol=1.0e-10, ref=-5.07324596212970}] -"helium-pbe-4A.inp" = [{matcher="M001", tol=1.0e-6, ref=-5.08059541375963}] -"helium-pbe-5A.inp" = [{matcher="M001", tol=1.0e-6, ref=-5.08297661548146}] -"ethylene-pbe-4A.inp" = [{matcher="M001", tol=1.0e-10, ref=-26.56120428945601}] -"furane-pbe-4A.inp" = [{matcher="M001", tol=1.0e-10, ref=-80.83277823390648}] +"helium-pbe-3A.inp" = [{matcher="E_total", tol=1.0e-10, ref=-5.07324596212970}] +"helium-pbe-4A.inp" = [{matcher="E_total", tol=1.0e-6, ref=-5.08059541375963}] +"helium-pbe-5A.inp" = [{matcher="E_total", tol=1.0e-6, ref=-5.08297661548146}] +"ethylene-pbe-4A.inp" = [{matcher="E_total", tol=1.0e-10, ref=-26.56120428945601}] +"furane-pbe-4A.inp" = [{matcher="E_total", tol=1.0e-10, ref=-80.83277823390648}] #EOF diff --git a/tests/QS/regtest-ps-implicit-1-1/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-1-1/TEST_FILES.toml index 9a6b508b02..873ced91c3 100644 --- a/tests/QS/regtest-ps-implicit-1-1/TEST_FILES.toml +++ b/tests/QS/regtest-ps-implicit-1-1/TEST_FILES.toml @@ -1,9 +1,9 @@ # testing implicit (generalized) Poisson solver -"Ar_periodic.inp" = [{matcher="M001", tol=2e-9, ref=-21.074667254237461}] -"Ar_mixed_periodic_aa_planar.inp" = [{matcher="M001", tol=1e-12, ref=-21.074667262658934}] -"Ar_mixed_cuboidal.inp" = [{matcher="M001", tol=4e-12, ref=-21.074470225560631}] -"Ar_mixed_cylindrical.inp" = [{matcher="M001", tol=5e-12, ref=-21.074471695486011}] -"Ar_neumann_x_periodic_yz.inp" = [{matcher="M001", tol=1e-12, ref=-21.07468629467315}] -"Ar_neumann_z_periodic_xy.inp" = [{matcher="M001", tol=1e-12, ref=-21.07468629467315}] -"Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp" = [{matcher="M001", tol=1e-12, ref=-21.07438829550814}] +"Ar_periodic.inp" = [{matcher="E_total", tol=2e-9, ref=-21.074667254237461}] +"Ar_mixed_periodic_aa_planar.inp" = [{matcher="E_total", tol=1e-12, ref=-21.074667262658934}] +"Ar_mixed_cuboidal.inp" = [{matcher="E_total", tol=4e-12, ref=-21.074470225560631}] +"Ar_mixed_cylindrical.inp" = [{matcher="E_total", tol=5e-12, ref=-21.074471695486011}] +"Ar_neumann_x_periodic_yz.inp" = [{matcher="E_total", tol=1e-12, ref=-21.07468629467315}] +"Ar_neumann_z_periodic_xy.inp" = [{matcher="E_total", tol=1e-12, ref=-21.07468629467315}] +"Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp" = [{matcher="E_total", tol=1e-12, ref=-21.07438829550814}] #EOF diff --git a/tests/QS/regtest-ps-implicit-1-2/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-1-2/TEST_FILES.toml index e817b100c9..5939a9ba6e 100644 --- a/tests/QS/regtest-ps-implicit-1-2/TEST_FILES.toml +++ b/tests/QS/regtest-ps-implicit-1-2/TEST_FILES.toml @@ -1,6 +1,6 @@ -"Ar_mixed_periodic_planar.inp" = [{matcher="M001", tol=1e-12, ref=-21.074668777975461}] -"Ar_mixed_periodic_cuboidal.inp" = [{matcher="M001", tol=1e-12, ref=-21.074670136724301}] -"Ar_mixed_periodic_cylindrical.inp" = [{matcher="M001", tol=1e-12, ref=-21.074668222090018}] -"Ar_mixed_periodic_cylindrical_yaa_zaa.inp" = [{matcher="M001", tol=1e-12, ref=-21.074386262302514}] -"Ar_neumann.inp" = [{matcher="M001", tol=4e-12, ref=-21.074532520129981}] +"Ar_mixed_periodic_planar.inp" = [{matcher="E_total", tol=1e-12, ref=-21.074668777975461}] +"Ar_mixed_periodic_cuboidal.inp" = [{matcher="E_total", tol=1e-12, ref=-21.074670136724301}] +"Ar_mixed_periodic_cylindrical.inp" = [{matcher="E_total", tol=1e-12, ref=-21.074668222090018}] +"Ar_mixed_periodic_cylindrical_yaa_zaa.inp" = [{matcher="E_total", tol=1e-12, ref=-21.074386262302514}] +"Ar_neumann.inp" = [{matcher="E_total", tol=4e-12, ref=-21.074532520129981}] #EOF diff --git a/tests/QS/regtest-ps-implicit-1-3/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-1-3/TEST_FILES.toml index 05c510d851..6f6fcf8bf7 100644 --- a/tests/QS/regtest-ps-implicit-1-3/TEST_FILES.toml +++ b/tests/QS/regtest-ps-implicit-1-3/TEST_FILES.toml @@ -1,6 +1,6 @@ -"Ar_mixed_aa_planar.inp" = [{matcher="M001", tol=5e-12, ref=-21.074468020161298}] -"Ar_mixed_planar.inp" = [{matcher="M001", tol=4e-12, ref=-21.074467624675577}] -"Ar_mixed_aa_planar-ns_cell.inp" = [{matcher="M001", tol=1e-12, ref=-31.31642933739782}] -"Ar_spatial_dep_dielec.inp" = [{matcher="M001", tol=1e-12, ref=-33.088693607109207}] -"Ar_mixed_aa_planar-osc-field.inp" = [{matcher="M001", tol=2e-12, ref=-21.07446805345539}] +"Ar_mixed_aa_planar.inp" = [{matcher="E_total", tol=5e-12, ref=-21.074468020161298}] +"Ar_mixed_planar.inp" = [{matcher="E_total", tol=4e-12, ref=-21.074467624675577}] +"Ar_mixed_aa_planar-ns_cell.inp" = [{matcher="E_total", tol=1e-12, ref=-31.31642933739782}] +"Ar_spatial_dep_dielec.inp" = [{matcher="E_total", tol=1e-12, ref=-33.088693607109207}] +"Ar_mixed_aa_planar-osc-field.inp" = [{matcher="E_total", tol=2e-12, ref=-21.07446805345539}] #EOF diff --git a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES.toml index f7474960a1..5482d66788 100644 --- a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES.toml +++ b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES.toml @@ -1,6 +1,6 @@ # testing implicit (generalized) Poisson solver -"H2O_periodic.inp" = [{matcher="M001", tol=1e-12, ref=-17.23756105673132}] +"H2O_periodic.inp" = [{matcher="E_total", tol=1e-12, ref=-17.23756105673132}] "H2plus2_implicit_md.inp" = [{matcher="M011", tol=1e-12, ref=-0.480570779548886}] "Hplus_dbl_cstr_md.inp" = [{matcher="M011", tol=2e-12, ref=-0.240556884153805}] -"H2O_dbl_cstr_otcg.inp" = [{matcher="M001", tol=1e-12, ref=-17.219858377889120}] +"H2O_dbl_cstr_otcg.inp" = [{matcher="E_total", tol=1e-12, ref=-17.219858377889120}] #EOF diff --git a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-2-2/TEST_FILES.toml index d6a0d01f7d..46e327148c 100644 --- a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES.toml +++ b/tests/QS/regtest-ps-implicit-2-2/TEST_FILES.toml @@ -1,4 +1,4 @@ -"H2O_mixed_periodic_aa_planar.inp" = [{matcher="M001", tol=1e-12, ref=-17.23324626886945}] -"H2O_mixed_periodic_planar.inp" = [{matcher="M001", tol=1e-12, ref=-17.23057683721551}] -"H2O_spatial_rho_dep_dielec.inp" = [{matcher="M001", tol=1e-12, ref=-17.224464501922753}] +"H2O_mixed_periodic_aa_planar.inp" = [{matcher="E_total", tol=1e-12, ref=-17.23324626886945}] +"H2O_mixed_periodic_planar.inp" = [{matcher="E_total", tol=1e-12, ref=-17.23057683721551}] +"H2O_spatial_rho_dep_dielec.inp" = [{matcher="E_total", tol=1e-12, ref=-17.224464501922753}] #EOF diff --git a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES.toml index 108925aaf4..6d20f35dea 100644 --- a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES.toml +++ b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES.toml @@ -1,3 +1,3 @@ -"H2O_mixed_periodic_cuboidal.inp" = [{matcher="M001", tol=1e-12, ref=-17.23631232134796}] -"H2O_mixed_periodic_cylindrical.inp" = [{matcher="M001", tol=1e-12, ref=-17.32193400041273}] +"H2O_mixed_periodic_cuboidal.inp" = [{matcher="E_total", tol=1e-12, ref=-17.23631232134796}] +"H2O_mixed_periodic_cylindrical.inp" = [{matcher="E_total", tol=1e-12, ref=-17.32193400041273}] #EOF diff --git a/tests/QS/regtest-rel/TEST_FILES.toml b/tests/QS/regtest-rel/TEST_FILES.toml index e38f556202..9337a3c138 100644 --- a/tests/QS/regtest-rel/TEST_FILES.toml +++ b/tests/QS/regtest-rel/TEST_FILES.toml @@ -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-1.inp" = [{matcher="M001", tol=1e-12, ref=-75.93975427735262}] -"h2o-2.inp" = [{matcher="M001", tol=1E-12, ref=-75.93978939364264}] -"h2o-3.inp" = [{matcher="M001", tol=7e-11, ref=-75.94409355435376}] -"h2o-4.inp" = [{matcher="M001", tol=6e-11, ref=-75.95928403905509}] -"h2o-5.inp" = [{matcher="M001", tol=1E-10, ref=-75.51398967168370}] -"Hg_rel.inp" = [{matcher="M001", tol=1e-10, ref=-19596.665356255707593}] +"h2o-1.inp" = [{matcher="E_total", tol=1e-12, ref=-75.93975427735262}] +"h2o-2.inp" = [{matcher="E_total", tol=1E-12, ref=-75.93978939364264}] +"h2o-3.inp" = [{matcher="E_total", tol=7e-11, ref=-75.94409355435376}] +"h2o-4.inp" = [{matcher="E_total", tol=6e-11, ref=-75.95928403905509}] +"h2o-5.inp" = [{matcher="E_total", tol=1E-10, ref=-75.51398967168370}] +"Hg_rel.inp" = [{matcher="E_total", tol=1e-10, ref=-19596.665356255707593}] #EOF diff --git a/tests/QS/regtest-rma-3D/TEST_FILES.toml b/tests/QS/regtest-rma-3D/TEST_FILES.toml index cd37d655f1..476d2c75e2 100644 --- a/tests/QS/regtest-rma-3D/TEST_FILES.toml +++ b/tests/QS/regtest-rma-3D/TEST_FILES.toml @@ -1,7 +1,7 @@ "H2O-32-dftb-ls-2_mult.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187281046811}] "H2O-32-dftb-ls-2.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187281046811}] -"H2O-OT-ASPC-1.inp" = [{matcher="M001", tol=4e-14, ref=-17.13993294752105}] +"H2O-OT-ASPC-1.inp" = [{matcher="E_total", tol=4e-14, ref=-17.13993294752105}] "H2-big-nimages.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041138}] "H2O_grad_gpw.inp" = [{matcher="M011", tol=7e-08, ref=-16.990049367524865}] -"H2O-6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}] +"H2O-6.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14603641519601}] #EOF diff --git a/tests/QS/regtest-rma/TEST_FILES.toml b/tests/QS/regtest-rma/TEST_FILES.toml index 9eeb8e23bf..2875ca2349 100644 --- a/tests/QS/regtest-rma/TEST_FILES.toml +++ b/tests/QS/regtest-rma/TEST_FILES.toml @@ -1,9 +1,9 @@ "H2O-32-dftb-ls-2_mult.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187281046811}] "H2O-32-dftb-ls-2.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187281046811}] -"H2O-OT-ASPC-1.inp" = [{matcher="M001", tol=4e-14, ref=-17.13993294752105}] -"H2O-OT-ASPC-1_clusters.inp" = [{matcher="M001", tol=4e-14, ref=-17.13993294752105}] +"H2O-OT-ASPC-1.inp" = [{matcher="E_total", tol=4e-14, ref=-17.13993294752105}] +"H2O-OT-ASPC-1_clusters.inp" = [{matcher="E_total", tol=4e-14, ref=-17.13993294752105}] "H2-big-nimages.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041138}] "H2-big-nimages_clusters.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041142}] "H2O_grad_gpw.inp" = [{matcher="M011", tol=7e-08, ref=-16.990049367524879}] -"H2O-6.inp" = [{matcher="M001", tol=2e-14, ref=-17.14603641519601}] +"H2O-6.inp" = [{matcher="E_total", tol=2e-14, ref=-17.14603641519601}] #EOF diff --git a/tests/QS/regtest-rtp-1/TEST_FILES.toml b/tests/QS/regtest-rtp-1/TEST_FILES.toml index 26475bd85a..223e8c9ad2 100644 --- a/tests/QS/regtest-rtp-1/TEST_FILES.toml +++ b/tests/QS/regtest-rtp-1/TEST_FILES.toml @@ -4,9 +4,9 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -"H2plus-rtp.inp" = [{matcher="M001", tol=4e-10, ref=-0.52809706560000003}] -"H2plus-rtp-1.inp" = [{matcher="M001", tol=4e-10, ref=-0.52809706560000003}] -"H2-rtp.inp" = [{matcher="M001", tol=3e-13, ref=-0.90223968349591}] +"H2plus-rtp.inp" = [{matcher="E_total", tol=4e-10, ref=-0.52809706560000003}] +"H2plus-rtp-1.inp" = [{matcher="E_total", tol=4e-10, ref=-0.52809706560000003}] +"H2-rtp.inp" = [{matcher="E_total", tol=3e-13, ref=-0.90223968349591}] "H2-emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.902240019418E+00}] "H2plus-emd-1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.650541653984E+00}] "H2plus-emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.640455127882E+00}] diff --git a/tests/QS/regtest-rtp-2/TEST_FILES.toml b/tests/QS/regtest-rtp-2/TEST_FILES.toml index f5eb113818..e9254e7fa0 100644 --- a/tests/QS/regtest-rtp-2/TEST_FILES.toml +++ b/tests/QS/regtest-rtp-2/TEST_FILES.toml @@ -1,19 +1,19 @@ "H2-emd_CN.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.902239685594E+00}] "H2-emd_EM.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.902240019370E+00}] "H2-emd_ETRS_PADE.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.902240019418E+00}] -"H2-rtp_CN.inp" = [{matcher="M001", tol=3e-13, ref=-0.90223968344466}] -"H2-rtp_ETRS_PADE.inp" = [{matcher="M001", tol=3e-13, ref=-0.90223968349591}] +"H2-rtp_CN.inp" = [{matcher="E_total", tol=3e-13, ref=-0.90223968344466}] +"H2-rtp_ETRS_PADE.inp" = [{matcher="E_total", tol=3e-13, ref=-0.90223968349591}] "H2-emd_restart.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.902240019418E+00}] "H2-emd_restart-1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.902241027707E+00}] -"H2-rtp_restart.inp" = [{matcher="M001", tol=3e-13, ref=-0.90223968349591}] -"H2-rtp_restart-1.inp" = [{matcher="M001", tol=3e-13, ref=-0.90223968361437}] -"H2-rtp-efield.inp" = [{matcher="M001", tol=2e-10, ref=-0.8312583089}] -"H2-rtp-efield-vg.inp" = [{matcher="M001", tol=2e-10, ref=-0.83550227784861}] -"H2-rtp-efield-vg-restart.inp" = [{matcher="M001", tol=2e-10, ref=-0.79589429986106}] +"H2-rtp_restart.inp" = [{matcher="E_total", tol=3e-13, ref=-0.90223968349591}] +"H2-rtp_restart-1.inp" = [{matcher="E_total", tol=3e-13, ref=-0.90223968361437}] +"H2-rtp-efield.inp" = [{matcher="E_total", tol=2e-10, ref=-0.8312583089}] +"H2-rtp-efield-vg.inp" = [{matcher="E_total", tol=2e-10, ref=-0.83550227784861}] +"H2-rtp-efield-vg-restart.inp" = [{matcher="E_total", tol=2e-10, ref=-0.79589429986106}] "H2-emd-efield.inp" = [{matcher="M002", tol=4e-11, ref=-0.8760125223}] "H2-emd-efield-ramp.inp" = [{matcher="M002", tol=5e-12, ref=-0.8704554332}] "H2-emd-efield-custom.inp" = [{matcher="M002", tol=1e-10, ref=-0.8805787785}] -"H2-rtp_ETRS_ARNOLDI.inp" = [{matcher="M001", tol=3e-10, ref=-0.8805676355}] -"H2-emd_ETRS_ARNOLDI.inp" = [{matcher="M001", tol=1e-10, ref=-17.08579286}] -"H2-emd_VG_ETRS_ARNOLDI.inp" = [{matcher="M001", tol=1e-10, ref=-17.08551342644315}] +"H2-rtp_ETRS_ARNOLDI.inp" = [{matcher="E_total", tol=3e-10, ref=-0.8805676355}] +"H2-emd_ETRS_ARNOLDI.inp" = [{matcher="E_total", tol=1e-10, ref=-17.08579286}] +"H2-emd_VG_ETRS_ARNOLDI.inp" = [{matcher="E_total", tol=1e-10, ref=-17.08551342644315}] #EOF diff --git a/tests/QS/regtest-rtp-3/TEST_FILES.toml b/tests/QS/regtest-rtp-3/TEST_FILES.toml index 52dda46dd8..f57768eb40 100644 --- a/tests/QS/regtest-rtp-3/TEST_FILES.toml +++ b/tests/QS/regtest-rtp-3/TEST_FILES.toml @@ -1,18 +1,18 @@ -"wfn_mix_0.inp" = [{matcher="M001", tol=8e-14, ref=-17.19408422718460}] -"wfn_mix_1.inp" = [{matcher="M001", tol=3.0E-07, ref=-16.047276791784139}] -"wfn_mix_2.inp" = [{matcher="M001", tol=4e-14, ref=-17.194084227184611}] -"wfn_mix_3.inp" = [{matcher="M001", tol=8e-14, ref=-17.19408422718460}] -"wfn_mix_4.inp" = [{matcher="M001", tol=8e-14, ref=-17.19408422718460}] -"wfn_mix_loc-0.inp" = [{matcher="M001", tol=1.0E-14, ref=-17.18852591875700}] -"wfn_mix_loc-1.inp" = [{matcher="M001", tol=6e-13, ref=-16.86459883779028}] +"wfn_mix_0.inp" = [{matcher="E_total", tol=8e-14, ref=-17.19408422718460}] +"wfn_mix_1.inp" = [{matcher="E_total", tol=3.0E-07, ref=-16.047276791784139}] +"wfn_mix_2.inp" = [{matcher="E_total", tol=4e-14, ref=-17.194084227184611}] +"wfn_mix_3.inp" = [{matcher="E_total", tol=8e-14, ref=-17.19408422718460}] +"wfn_mix_4.inp" = [{matcher="E_total", tol=8e-14, ref=-17.19408422718460}] +"wfn_mix_loc-0.inp" = [{matcher="E_total", tol=1.0E-14, ref=-17.18852591875700}] +"wfn_mix_loc-1.inp" = [{matcher="E_total", tol=6e-13, ref=-16.86459883779028}] "wfn_mix_loc-2.inp" = [] "wfn_mix_loc-3.inp" = [] -"wfn_mix_loc_mark-0.inp" = [{matcher="M001", tol=1.0E-14, ref=-17.18852591875700}] -"wfn_mix_loc_mark-1.inp" = [{matcher="M001", tol=2e-13, ref=-16.75084004876575}] +"wfn_mix_loc_mark-0.inp" = [{matcher="E_total", tol=1.0E-14, ref=-17.18852591875700}] +"wfn_mix_loc_mark-1.inp" = [{matcher="E_total", tol=2e-13, ref=-16.75084004876575}] "H2O_excit_emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.166780672968E+02}] -"H2O-delta-01.inp" = [{matcher="M001", tol=2e-12, ref=-16.81088193410585}] -"H2O-delta-02.inp" = [{matcher="M001", tol=1e-13, ref=-17.17819891050733}] -"H2O-delta-03.inp" = [{matcher="M001", tol=1e-13, ref=-16.81088185881686}] -"H2O-delta-04.inp" = [{matcher="M001", tol=4e-14, ref=-17.17819854564585}] -"H2O_added_mos_emd.inp" = [{matcher="M001", tol=3e-14, ref=-17.16616425877817}] +"H2O-delta-01.inp" = [{matcher="E_total", tol=2e-12, ref=-16.81088193410585}] +"H2O-delta-02.inp" = [{matcher="E_total", tol=1e-13, ref=-17.17819891050733}] +"H2O-delta-03.inp" = [{matcher="E_total", tol=1e-13, ref=-16.81088185881686}] +"H2O-delta-04.inp" = [{matcher="E_total", tol=4e-14, ref=-17.17819854564585}] +"H2O_added_mos_emd.inp" = [{matcher="E_total", tol=3e-14, ref=-17.16616425877817}] #EOF diff --git a/tests/QS/regtest-rtp-4/TEST_FILES.toml b/tests/QS/regtest-rtp-4/TEST_FILES.toml index dc82dfda37..8c8ef71e45 100644 --- a/tests/QS/regtest-rtp-4/TEST_FILES.toml +++ b/tests/QS/regtest-rtp-4/TEST_FILES.toml @@ -5,8 +5,8 @@ # for details see cp2k/tools/do_regtest # # Delta pulse in the length representation, velocity gauge and magnetic delta pulse -"H2O-delta-mag.inp" = [{matcher="M001", tol=1e-13, ref=-17.17816619814588}] -"H2O-delta-lenrep.inp" = [{matcher="M001", tol=1e-13, ref=-17.17816511743962}] -"H2O-vg.inp" = [{matcher="M001", tol=1e-13, ref=-17.17816522919518}] -"H2O-delta-velrepr.inp" = [{matcher="M001", tol=1e-13, ref=-17.17816551662581}] +"H2O-delta-mag.inp" = [{matcher="E_total", tol=1e-13, ref=-17.17816619814588}] +"H2O-delta-lenrep.inp" = [{matcher="E_total", tol=1e-13, ref=-17.17816511743962}] +"H2O-vg.inp" = [{matcher="E_total", tol=1e-13, ref=-17.17816522919518}] +"H2O-delta-velrepr.inp" = [{matcher="E_total", tol=1e-13, ref=-17.17816551662581}] #EOF diff --git a/tests/QS/regtest-rtp-5/TEST_FILES.toml b/tests/QS/regtest-rtp-5/TEST_FILES.toml index 9c20b2a120..a76d738ec3 100644 --- a/tests/QS/regtest-rtp-5/TEST_FILES.toml +++ b/tests/QS/regtest-rtp-5/TEST_FILES.toml @@ -9,37 +9,37 @@ # Note: For all of these tests setting DENSITY_PROPAGATION to .TRUE. should return the same results (if not decrease the treshold for RTP propagation or start to worry). # # 'simple molecule': Testing the different possibility to apply delta pulses -"H2O-dens-pulse-1.inp" = [{matcher="M001", tol=1e-9, ref=-17.16754063268224}] -"H2O-dens-pulse-2.inp" = [{matcher="M001", tol=1e-9, ref=-17.17094395584866}] -"H2O-dens-pulse-3.inp" = [{matcher="M001", tol=1e-9, ref=-17.17097876693722}] -"H2O-dens-pulse-4.inp" = [{matcher="M001", tol=1e-9, ref=-17.17778821654724}] -"H2O-dens-pulse-5.inp" = [{matcher="M001", tol=1e-9, ref=-17.16699564870017}] +"H2O-dens-pulse-1.inp" = [{matcher="E_total", tol=1e-9, ref=-17.16754063268224}] +"H2O-dens-pulse-2.inp" = [{matcher="E_total", tol=1e-9, ref=-17.17094395584866}] +"H2O-dens-pulse-3.inp" = [{matcher="E_total", tol=1e-9, ref=-17.17097876693722}] +"H2O-dens-pulse-4.inp" = [{matcher="E_total", tol=1e-9, ref=-17.17778821654724}] +"H2O-dens-pulse-5.inp" = [{matcher="E_total", tol=1e-9, ref=-17.16699564870017}] # 'simple molecule': same test as previously, testing with UKS on -"H2O-uks-dens-pulse-1.inp" = [{matcher="M001", tol=1e-9, ref=-17.16754063266203}] -"H2O-uks-dens-pulse-2.inp" = [{matcher="M001", tol=1e-9, ref=-17.17094396832539}] -"H2O-uks-dens-pulse-3.inp" = [{matcher="M001", tol=1e-9, ref=-17.17097877203030}] -"H2O-uks-dens-pulse-4.inp" = [{matcher="M001", tol=1e-9, ref=-17.17778822190720}] -"H2O-uks-dens-pulse-5.inp" = [{matcher="M001", tol=1e-9, ref=-17.16699568143762}] +"H2O-uks-dens-pulse-1.inp" = [{matcher="E_total", tol=1e-9, ref=-17.16754063266203}] +"H2O-uks-dens-pulse-2.inp" = [{matcher="E_total", tol=1e-9, ref=-17.17094396832539}] +"H2O-uks-dens-pulse-3.inp" = [{matcher="E_total", tol=1e-9, ref=-17.17097877203030}] +"H2O-uks-dens-pulse-4.inp" = [{matcher="E_total", tol=1e-9, ref=-17.17778822190720}] +"H2O-uks-dens-pulse-5.inp" = [{matcher="E_total", tol=1e-9, ref=-17.16699568143762}] # 'simple molecule': same test as previously, charge +1 -"H2O-charged-dens-pulse-1.inp" = [{matcher="M001", tol=1e-9, ref=-16.80277136764719}] -"H2O-charged-dens-pulse-2.inp" = [{matcher="M001", tol=1e-9, ref=-16.80344505896810}] -"H2O-charged-dens-pulse-3.inp" = [{matcher="M001", tol=1e-9, ref=-16.80402085317819}] -"H2O-charged-dens-pulse-4.inp" = [{matcher="M001", tol=1e-9, ref=-16.81031776489433}] -"H2O-charged-dens-pulse-5.inp" = [{matcher="M001", tol=1e-9, ref=-16.80215384578111}] +"H2O-charged-dens-pulse-1.inp" = [{matcher="E_total", tol=1e-9, ref=-16.80277136764719}] +"H2O-charged-dens-pulse-2.inp" = [{matcher="E_total", tol=1e-9, ref=-16.80344505896810}] +"H2O-charged-dens-pulse-3.inp" = [{matcher="E_total", tol=1e-9, ref=-16.80402085317819}] +"H2O-charged-dens-pulse-4.inp" = [{matcher="E_total", tol=1e-9, ref=-16.81031776489433}] +"H2O-charged-dens-pulse-5.inp" = [{matcher="E_total", tol=1e-9, ref=-16.80215384578111}] # 'simple molecule': use wfn-mixing and MOM method to prepare a new initial state. Provide the same results as MO-based for strict treshold. -"H2O-wfn-mix-dens-pulse-1.inp" = [{matcher="M001", tol=5e-9, ref=-16.80397942635466}] -"H2O-mom-dens-pulse-1.inp" = [{matcher="M001", tol=1e-9, ref=-16.77310344331094}] +"H2O-wfn-mix-dens-pulse-1.inp" = [{matcher="E_total", tol=5e-9, ref=-16.80397942635466}] +"H2O-mom-dens-pulse-1.inp" = [{matcher="E_total", tol=1e-9, ref=-16.77310344331094}] # Periodic system: try with molecule in PBC and smearing -"H2O-periodic-dens-pulse-1.inp" = [{matcher="M001", tol=1e-9, ref=-17.17071488628162}] -"H2O-periodic-dens-pulse-2.inp" = [{matcher="M001", tol=1e-9, ref=-17.16724674275025}] -"si8-smearing-rtp-dens.inp" = [{matcher="M001", tol=1e-9, ref=-31.02203456127943}] -"si8-smearing-rtp-dens-pulse-1.inp" = [{matcher="M001", tol=1e-9, ref=-30.97735046167112}] +"H2O-periodic-dens-pulse-1.inp" = [{matcher="E_total", tol=1e-9, ref=-17.17071488628162}] +"H2O-periodic-dens-pulse-2.inp" = [{matcher="E_total", tol=1e-9, ref=-17.16724674275025}] +"si8-smearing-rtp-dens.inp" = [{matcher="E_total", tol=1e-9, ref=-31.02203456127943}] +"si8-smearing-rtp-dens-pulse-1.inp" = [{matcher="E_total", tol=1e-9, ref=-30.97735046167112}] # Restart using densitry propagation method from GS calculation. # Note: A delta kick is required in the input but should not impact the calculation (delta kick + restart from wfn not implemented yet). -"H2O-dens-restart.inp" = [{matcher="M001", tol=1e-9, ref=-17.17842704651846}] -"H2O-uks-dens-restart.inp" = [{matcher="M001", tol=1e-9, ref=-17.17842704651734}] -"H2O-charged-dens-restart.inp" = [{matcher="M001", tol=1e-9, ref=-16.81087707009416}] -"H2O-periodic-dens-restart.inp" = [{matcher="M001", tol=1e-9, ref=-17.17819965973394}] +"H2O-dens-restart.inp" = [{matcher="E_total", tol=1e-9, ref=-17.17842704651846}] +"H2O-uks-dens-restart.inp" = [{matcher="E_total", tol=1e-9, ref=-17.17842704651734}] +"H2O-charged-dens-restart.inp" = [{matcher="E_total", tol=1e-9, ref=-16.81087707009416}] +"H2O-periodic-dens-restart.inp" = [{matcher="E_total", tol=1e-9, ref=-17.17819965973394}] # Note: the total energy of si8-smearing-rtp-dens-restart.inp is different from si8-smearing-rtp-dens.inp because of the electronic entropy energy. Using restart, currently, the electronic entropy term is missing. -"si8-smearing-rtp-dens-restart.inp" = [{matcher="M001", tol=1e-9, ref=-31.00986183346823}] +"si8-smearing-rtp-dens-restart.inp" = [{matcher="E_total", tol=1e-9, ref=-31.00986183346823}] #EOF diff --git a/tests/QS/regtest-scalable-gw-restart-1/TEST_FILES.toml b/tests/QS/regtest-scalable-gw-restart-1/TEST_FILES.toml index 4a2816ba44..9478ba442e 100644 --- a/tests/QS/regtest-scalable-gw-restart-1/TEST_FILES.toml +++ b/tests/QS/regtest-scalable-gw-restart-1/TEST_FILES.toml @@ -1,2 +1,2 @@ -"G0W0_periodic_H2.inp" = [{matcher="M106", tol=1e-03, ref=21.642}] +"G0W0_periodic_H2.inp" = [{matcher="E_G0W0_direct_gap", tol=1e-03, ref=21.642}] #EOF diff --git a/tests/QS/regtest-scalable-gw-restart-2/TEST_FILES.toml b/tests/QS/regtest-scalable-gw-restart-2/TEST_FILES.toml index 904a7cff84..4563f4026b 100644 --- a/tests/QS/regtest-scalable-gw-restart-2/TEST_FILES.toml +++ b/tests/QS/regtest-scalable-gw-restart-2/TEST_FILES.toml @@ -1,2 +1,2 @@ -"G0W0_periodic_H2.inp" = [{matcher="M106", tol=1e-03, ref=21.281}] +"G0W0_periodic_H2.inp" = [{matcher="E_G0W0_direct_gap", tol=1e-03, ref=21.281}] #EOF diff --git a/tests/QS/regtest-scalable-gw-restart-3/TEST_FILES.toml b/tests/QS/regtest-scalable-gw-restart-3/TEST_FILES.toml index 22b7d59d7b..5962cba813 100644 --- a/tests/QS/regtest-scalable-gw-restart-3/TEST_FILES.toml +++ b/tests/QS/regtest-scalable-gw-restart-3/TEST_FILES.toml @@ -1,2 +1,2 @@ -"G0W0_periodic_H2.inp" = [{matcher="M106", tol=1e-03, ref=21.500}] +"G0W0_periodic_H2.inp" = [{matcher="E_G0W0_direct_gap", tol=1e-03, ref=21.500}] #EOF diff --git a/tests/QS/regtest-scalable-gw/TEST_FILES.toml b/tests/QS/regtest-scalable-gw/TEST_FILES.toml index 2580008f9b..c06f9fa047 100644 --- a/tests/QS/regtest-scalable-gw/TEST_FILES.toml +++ b/tests/QS/regtest-scalable-gw/TEST_FILES.toml @@ -1,20 +1,20 @@ -"01_G0W0_periodic_H2O.inp" = [{matcher="M106", tol=1e-03, ref=9.861}] +"01_G0W0_periodic_H2O.inp" = [{matcher="E_G0W0_direct_gap", tol=1e-03, ref=9.861}] -"02_G0W0_IH_SOC_LDOS.inp" = [{matcher="M106", tol=1e-03, ref=17.826}, - {matcher="M107", tol=1e-03, ref=11.344}] +"02_G0W0_IH_SOC_LDOS.inp" = [{matcher="E_G0W0_direct_gap", tol=1e-03, ref=17.826}, + {matcher="E_SCF_SOC_gap", tol=1e-03, ref=11.344}] -"03_G0W0_bandstructure_IH_chain.inp" = [{matcher="M106", tol=5e-04, ref=21.962}, - {matcher="M108", tol=5e-04, ref=21.678}] +"03_G0W0_bandstructure_IH_chain.inp" = [{matcher="E_G0W0_direct_gap", tol=5e-04, ref=21.962}, + {matcher="E_G0W0_SOC_gap", tol=5e-04, ref=21.678}] -"04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp" = [{matcher="M106", tol=1e-03, ref=5.174}] +"04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp" = [{matcher="E_G0W0_direct_gap", tol=1e-03, ref=5.174}] -"05_G0W0_SOC_TeH_chain_open_shell.inp" = [{matcher="M106", tol=5e-04, ref=5.178}, - {matcher="M107", tol=5e-04, ref=0.306}, - {matcher="M108", tol=5e-04, ref=5.134}] +"05_G0W0_SOC_TeH_chain_open_shell.inp" = [{matcher="E_G0W0_direct_gap", tol=5e-04, ref=5.178}, + {matcher="E_SCF_SOC_gap", tol=5e-04, ref=0.306}, + {matcher="E_G0W0_SOC_gap", tol=5e-04, ref=5.134}] -"06_G0W0_periodic_H2O_Hedin_shift.inp" = [{matcher="M106", tol=1e-03, ref=10.417}] +"06_G0W0_periodic_H2O_Hedin_shift.inp" = [{matcher="E_G0W0_direct_gap", tol=1e-03, ref=10.417}] -"07_G0W0_periodic_H2Te_kp_sampling_SCF.inp" = [{matcher="M108", tol=5e-04, ref=10.315}] +"07_G0W0_periodic_H2Te_kp_sampling_SCF.inp" = [{matcher="E_G0W0_SOC_gap", tol=5e-04, ref=10.315}] -"08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp" = [{matcher="M108", tol=5e-04, ref=10.780}] +"08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp" = [{matcher="E_G0W0_SOC_gap", tol=5e-04, ref=10.780}] #EOF diff --git a/tests/QS/regtest-sccs-1/TEST_FILES.toml b/tests/QS/regtest-sccs-1/TEST_FILES.toml index 5f6460ebe6..3bb7c35ac8 100644 --- a/tests/QS/regtest-sccs-1/TEST_FILES.toml +++ b/tests/QS/regtest-sccs-1/TEST_FILES.toml @@ -1,6 +1,6 @@ # 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 # e.g. 0 means do not compare anything, running is enough -"H2O_sccs_td_fft.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.22606913408235}] -"H2O_sccs_td_cd5_fg.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.23638536606654}] +"H2O_sccs_td_fft.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.22606913408235}] +"H2O_sccs_td_cd5_fg.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.23638536606654}] #EOF diff --git a/tests/QS/regtest-sccs-2/TEST_FILES.toml b/tests/QS/regtest-sccs-2/TEST_FILES.toml index 700dfb14f1..98809409ff 100644 --- a/tests/QS/regtest-sccs-2/TEST_FILES.toml +++ b/tests/QS/regtest-sccs-2/TEST_FILES.toml @@ -1,5 +1,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # Tests inputs for the SCCS models -"H2O_sccs_otdiis_cd5.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.22654049702960}] +"H2O_sccs_otdiis_cd5.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.22654049702960}] #EOF diff --git a/tests/QS/regtest-sccs-3/TEST_FILES.toml b/tests/QS/regtest-sccs-3/TEST_FILES.toml index 8625b55bf9..fffcae4c6b 100644 --- a/tests/QS/regtest-sccs-3/TEST_FILES.toml +++ b/tests/QS/regtest-sccs-3/TEST_FILES.toml @@ -1,3 +1,3 @@ -"H2O_sccs_td_cd5.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.22665380048718}] -"H2O_sccs_td_cd5_geo_opt.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.22667239110424}] +"H2O_sccs_td_cd5.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.22665380048718}] +"H2O_sccs_td_cd5_geo_opt.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.22667239110424}] #EOF diff --git a/tests/QS/regtest-sparsity/TEST_FILES.toml b/tests/QS/regtest-sparsity/TEST_FILES.toml index 82cfb23af0..6e47799078 100644 --- a/tests/QS/regtest-sparsity/TEST_FILES.toml +++ b/tests/QS/regtest-sparsity/TEST_FILES.toml @@ -1,9 +1,9 @@ # changing sparsities (for various methods) -"Ar-ref-1.inp" = [{matcher="M001", tol=2e-13, ref=-41.93881704587663}] -"Ar-ref-2.inp" = [{matcher="M001", tol=1e-13, ref=-42.092631094615179}] -"Ar-ref-3.inp" = [{matcher="M001", tol=2e-13, ref=-42.114889904700163}] -"Ar-ref-4.inp" = [{matcher="M001", tol=2e-13, ref=-42.28547136845750}] -"Ar-ref-5.inp" = [{matcher="M001", tol=2e-13, ref=-42.114889904700171}] -"Ar-ref-6.inp" = [{matcher="M001", tol=2e-13, ref=-42.285471368457529}] -"Ar-ref-7.inp" = [{matcher="M001", tol=2e-13, ref=-42.285471368457529}] +"Ar-ref-1.inp" = [{matcher="E_total", tol=2e-13, ref=-41.93881704587663}] +"Ar-ref-2.inp" = [{matcher="E_total", tol=1e-13, ref=-42.092631094615179}] +"Ar-ref-3.inp" = [{matcher="E_total", tol=2e-13, ref=-42.114889904700163}] +"Ar-ref-4.inp" = [{matcher="E_total", tol=2e-13, ref=-42.28547136845750}] +"Ar-ref-5.inp" = [{matcher="E_total", tol=2e-13, ref=-42.114889904700171}] +"Ar-ref-6.inp" = [{matcher="E_total", tol=2e-13, ref=-42.285471368457529}] +"Ar-ref-7.inp" = [{matcher="E_total", tol=2e-13, ref=-42.285471368457529}] #EOF diff --git a/tests/QS/regtest-stda-force-2/TEST_FILES.toml b/tests/QS/regtest-stda-force-2/TEST_FILES.toml index be74236fa4..ccd6e70144 100644 --- a/tests/QS/regtest-stda-force-2/TEST_FILES.toml +++ b/tests/QS/regtest-stda-force-2/TEST_FILES.toml @@ -4,9 +4,9 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -"h2o_f09.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.04837819337335}] -"h2o_f10.inp" = [{matcher="M001", tol=5.0E-11, ref=-16.66860074430131}] -"h2o_f10b.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.00363264930931}] -"h2o_f10c.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.11290579606160}] -"h2o_f11.inp" = [{matcher="M001", tol=5.0E-08, ref=-17.23630837940500}] +"h2o_f09.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.04837819337335}] +"h2o_f10.inp" = [{matcher="E_total", tol=5.0E-11, ref=-16.66860074430131}] +"h2o_f10b.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.00363264930931}] +"h2o_f10c.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.11290579606160}] +"h2o_f11.inp" = [{matcher="E_total", tol=5.0E-08, ref=-17.23630837940500}] #EOF diff --git a/tests/QS/regtest-stda-force-3/TEST_FILES.toml b/tests/QS/regtest-stda-force-3/TEST_FILES.toml index f3730be546..c8d73986ca 100644 --- a/tests/QS/regtest-stda-force-3/TEST_FILES.toml +++ b/tests/QS/regtest-stda-force-3/TEST_FILES.toml @@ -4,11 +4,11 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -"h2o_f18.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.66860019590990}] -"h2o_f19.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.67209150973599}] -"h2o_f20.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.67215317932532}] -"h2o_f21.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.01262005246088}] -"h2o_f22.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.13162782010438}] -"h2o_f23.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.19069234978471}] -"h2o_f24.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.19751728813308}] +"h2o_f18.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.66860019590990}] +"h2o_f19.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.67209150973599}] +"h2o_f20.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.67215317932532}] +"h2o_f21.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.01262005246088}] +"h2o_f22.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.13162782010438}] +"h2o_f23.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.19069234978471}] +"h2o_f24.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.19751728813308}] #EOF diff --git a/tests/QS/regtest-stda-force/TEST_FILES.toml b/tests/QS/regtest-stda-force/TEST_FILES.toml index 6ef68b6074..9743e4e4d4 100644 --- a/tests/QS/regtest-stda-force/TEST_FILES.toml +++ b/tests/QS/regtest-stda-force/TEST_FILES.toml @@ -4,15 +4,15 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -"h2o_f01.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.04837834996800}] -"h2o_f02.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.10271326121474}] -"h2o_f03.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.00411157941168}] -"h2o_f04.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.04707451944178}] -"h2o_f05.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.24250915796103}] -"h2o_f06.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.24250915829655}] -"h2o_f07.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.23463663670936}] -"h2o_f08a.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.23033099140069}] -"h2o_f08b.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.23207213802078}] +"h2o_f01.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.04837834996800}] +"h2o_f02.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.10271326121474}] +"h2o_f03.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.00411157941168}] +"h2o_f04.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.04707451944178}] +"h2o_f05.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.24250915796103}] +"h2o_f06.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.24250915829655}] +"h2o_f07.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.23463663670936}] +"h2o_f08a.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.23033099140069}] +"h2o_f08b.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.23207213802078}] "CH2O_stda-xtb-s_virtual_shift.inp" = [{matcher="M037", tol=1.0E-06, ref=0.779158E-01}] "water_xTB_virtual_shift.inp" = [{matcher="M037", tol=1.0E-06, ref=0.236164E+00}] #EOF diff --git a/tests/QS/regtest-sto/TEST_FILES.toml b/tests/QS/regtest-sto/TEST_FILES.toml index 555bf29e53..aaee88554c 100644 --- a/tests/QS/regtest-sto/TEST_FILES.toml +++ b/tests/QS/regtest-sto/TEST_FILES.toml @@ -4,5 +4,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # tests GAPW STO -"H2O_t1.inp" = [{matcher="M001", tol=8e-13, ref=-75.659689099442119}] +"H2O_t1.inp" = [{matcher="E_total", tol=8e-13, ref=-75.659689099442119}] #EOF diff --git a/tests/QS/regtest-tddfpt-admm/TEST_FILES.toml b/tests/QS/regtest-tddfpt-admm/TEST_FILES.toml index d1deed288c..aa63ab2891 100644 --- a/tests/QS/regtest-tddfpt-admm/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-admm/TEST_FILES.toml @@ -4,8 +4,8 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -"h2o_a01.inp" = [{matcher="M001", tol=6.0E-11, ref=-17.24005769730987}] -"h2o_a02.inp" = [{matcher="M001", tol=6.0E-11, ref=-17.13768748528992}] -"h2o_a03.inp" = [{matcher="M001", tol=6.0E-11, ref=-17.20803956799362}] -"h2o_a04.inp" = [{matcher="M001", tol=6.0E-10, ref=-17.08536848315594}] +"h2o_a01.inp" = [{matcher="E_total", tol=6.0E-11, ref=-17.24005769730987}] +"h2o_a02.inp" = [{matcher="E_total", tol=6.0E-11, ref=-17.13768748528992}] +"h2o_a03.inp" = [{matcher="E_total", tol=6.0E-11, ref=-17.20803956799362}] +"h2o_a04.inp" = [{matcher="E_total", tol=6.0E-10, ref=-17.08536848315594}] #EOF diff --git a/tests/QS/regtest-tddfpt-force-2/TEST_FILES.toml b/tests/QS/regtest-tddfpt-force-2/TEST_FILES.toml index dd9bc52426..864bfb27e7 100644 --- a/tests/QS/regtest-tddfpt-force-2/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-force-2/TEST_FILES.toml @@ -4,14 +4,14 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -"h2o_f11.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.08499356137981}] -"h2o_f12.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.23314438613115}] -"h2o_f13.inp" = [{matcher="M001", tol=8.0E-10, ref=-17.21133582312158}] -"h2o_f14.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.07269324354837}] -"h2o_f15.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.18915026270191}] -"h2o_f16.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.18920549418680}] -"h2o_f17.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.20475909010159}] -"h2o_f18.inp" = [{matcher="M001", tol=5.0E-11, ref=-16.70951393575121}] -"h2o_f19.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.21016952558250}] -"h2o_f20.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.18911876899797}] +"h2o_f11.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.08499356137981}] +"h2o_f12.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.23314438613115}] +"h2o_f13.inp" = [{matcher="E_total", tol=8.0E-10, ref=-17.21133582312158}] +"h2o_f14.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.07269324354837}] +"h2o_f15.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.18915026270191}] +"h2o_f16.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.18920549418680}] +"h2o_f17.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.20475909010159}] +"h2o_f18.inp" = [{matcher="E_total", tol=5.0E-11, ref=-16.70951393575121}] +"h2o_f19.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.21016952558250}] +"h2o_f20.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.18911876899797}] #EOF diff --git a/tests/QS/regtest-tddfpt-force-3/TEST_FILES.toml b/tests/QS/regtest-tddfpt-force-3/TEST_FILES.toml index 1225c99439..154dc8d252 100644 --- a/tests/QS/regtest-tddfpt-force-3/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-force-3/TEST_FILES.toml @@ -4,20 +4,20 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -"h2o_f21.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.18917902766572}] -"h2o_f22.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.20665851512851}] -"h2o_f23.inp" = [{matcher="M001", tol=1.0E-11, ref=-16.71305486189607}] -"h2o_f24.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.20659624551764}] +"h2o_f21.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.18917902766572}] +"h2o_f22.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.20665851512851}] +"h2o_f23.inp" = [{matcher="E_total", tol=1.0E-11, ref=-16.71305486189607}] +"h2o_f24.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.20659624551764}] #h2o_f25.inp 1 1.0E-12 0.000000E+00 Triplet GGA ? -"h2o_f26.inp" = [{matcher="M001", tol=5.0E-11, ref=-16.75786293655539}] -"h2o_f27.inp" = [{matcher="M001", tol=5.0E-11, ref=-16.75663934879697}] -"h2o_f28.inp" = [{matcher="M001", tol=5.0E-11, ref=-16.74272726322907}] -"h2o_f29.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.20900690890817}] -"h2o_f30.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.20340628433597}] -"h2o_f31.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.21362922338148}] -"h2o_f32.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.21067863168940}] -"h2o_f33.inp" = [{matcher="M001", tol=5.0E-10, ref=-16.75717077859828}] -"h2o_f34.inp" = [{matcher="M001", tol=5.0E-10, ref=-16.75710416054953}] -"h2o_f35.inp" = [{matcher="M001", tol=5.0E-10, ref=-16.75717077859341}] -"h2o_f36.inp" = [{matcher="M001", tol=5.0E-10, ref=-16.68272790092905}] +"h2o_f26.inp" = [{matcher="E_total", tol=5.0E-11, ref=-16.75786293655539}] +"h2o_f27.inp" = [{matcher="E_total", tol=5.0E-11, ref=-16.75663934879697}] +"h2o_f28.inp" = [{matcher="E_total", tol=5.0E-11, ref=-16.74272726322907}] +"h2o_f29.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.20900690890817}] +"h2o_f30.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.20340628433597}] +"h2o_f31.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.21362922338148}] +"h2o_f32.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.21067863168940}] +"h2o_f33.inp" = [{matcher="E_total", tol=5.0E-10, ref=-16.75717077859828}] +"h2o_f34.inp" = [{matcher="E_total", tol=5.0E-10, ref=-16.75710416054953}] +"h2o_f35.inp" = [{matcher="E_total", tol=5.0E-10, ref=-16.75717077859341}] +"h2o_f36.inp" = [{matcher="E_total", tol=5.0E-10, ref=-16.68272790092905}] #EOF diff --git a/tests/QS/regtest-tddfpt-force/TEST_FILES.toml b/tests/QS/regtest-tddfpt-force/TEST_FILES.toml index 6b46e51deb..05b8757e1d 100644 --- a/tests/QS/regtest-tddfpt-force/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-force/TEST_FILES.toml @@ -4,17 +4,17 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -"h2o_f01.inp" = [{matcher="M001", tol=1.0E-11, ref=-16.97072210462662}] -"h2o_f02.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.00582465500199}] -"h2o_f03.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.00548875425553}] -"h2o_f04.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.10679698013192}] -"h2o_f05.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.09136193487421}] -"h2o_f06.inp" = [{matcher="M001", tol=1.0E-11, ref=-16.55487974588554}] -"h2o_f07.inp" = [{matcher="M001", tol=5.0E-11, ref=-17.00806155857331}] -"h2o_f08.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.12526295781511}] -"h2o_f09.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.21975280565217}] -"h2o_f10.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.02954820220558}] -"h2o_f10b.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.08503045954974}] -"h2o_tddfpt_newtonx.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.22207883865284}] -"h2o_statefollow.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.23201551909958}] +"h2o_f01.inp" = [{matcher="E_total", tol=1.0E-11, ref=-16.97072210462662}] +"h2o_f02.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.00582465500199}] +"h2o_f03.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.00548875425553}] +"h2o_f04.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.10679698013192}] +"h2o_f05.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.09136193487421}] +"h2o_f06.inp" = [{matcher="E_total", tol=1.0E-11, ref=-16.55487974588554}] +"h2o_f07.inp" = [{matcher="E_total", tol=5.0E-11, ref=-17.00806155857331}] +"h2o_f08.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.12526295781511}] +"h2o_f09.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.21975280565217}] +"h2o_f10.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.02954820220558}] +"h2o_f10b.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.08503045954974}] +"h2o_tddfpt_newtonx.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.22207883865284}] +"h2o_statefollow.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.23201551909958}] #EOF diff --git a/tests/QS/regtest-tddfpt-prop/TEST_FILES.toml b/tests/QS/regtest-tddfpt-prop/TEST_FILES.toml index 352a93ef01..4385e7b58e 100644 --- a/tests/QS/regtest-tddfpt-prop/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-prop/TEST_FILES.toml @@ -5,7 +5,7 @@ # 123 compares the checksum for exciton descriptors # for details see cp2k/tools/do_regtest # -"h2o_f01.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.14073254422469}] -"h2o_f02.inp" = [{matcher="M001", tol=1.0E-11, ref=-17.14073254422469}] +"h2o_f01.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.14073254422469}] +"h2o_f02.inp" = [{matcher="E_total", tol=1.0E-11, ref=-17.14073254422469}] "h2o_exciton_descriptors.inp" = [{matcher="M123", tol=1.0E-04, ref=1.8936}] #EOF diff --git a/tests/QS/regtest-tipscan/TEST_FILES.toml b/tests/QS/regtest-tipscan/TEST_FILES.toml index 4fab930a56..5a8b9df6f1 100644 --- a/tests/QS/regtest-tipscan/TEST_FILES.toml +++ b/tests/QS/regtest-tipscan/TEST_FILES.toml @@ -1 +1 @@ -"benzene.inp" = [{matcher="M001", tol=1.0E-12, ref=0.000000000000000}] +"benzene.inp" = [{matcher="E_total", tol=1.0E-12, ref=0.000000000000000}] diff --git a/tests/QS/regtest-wfn-restart/TEST_FILES.toml b/tests/QS/regtest-wfn-restart/TEST_FILES.toml index 78ea91c004..5bc33b3dda 100644 --- a/tests/QS/regtest-wfn-restart/TEST_FILES.toml +++ b/tests/QS/regtest-wfn-restart/TEST_FILES.toml @@ -3,5 +3,5 @@ # 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-wfn-restart-check.inp" = [{matcher="M001", tol=8e-14, ref=-17.152160148865224}] +"H2O-wfn-restart-check.inp" = [{matcher="E_total", tol=8e-14, ref=-17.152160148865224}] #EOF diff --git a/tests/QS/regtest-xc/TEST_FILES.toml b/tests/QS/regtest-xc/TEST_FILES.toml index a4d34619a4..0c491848cf 100644 --- a/tests/QS/regtest-xc/TEST_FILES.toml +++ b/tests/QS/regtest-xc/TEST_FILES.toml @@ -12,8 +12,8 @@ "1Ne_PBEsol.inp" = [{matcher="M035", tol=1.0E-14, ref=-128.492082107564}] "1Ne_PBE0.inp" = [{matcher="M035", tol=1.0E-14, ref=-128.83604144442799}] "1Ne_PBEsol0.inp" = [{matcher="M035", tol=1.0E-14, ref=-128.59698144628001}] -"1H2_PBE.inp" = [{matcher="M001", tol=3e-13, ref=-1.15888443195058}] -"3H2_PBE.inp" = [{matcher="M001", tol=8e-13, ref=-0.79527067237622}] -"1H2_PBEsol.inp" = [{matcher="M001", tol=3e-13, ref=-1.14060061541955}] -"3H2_PBEsol.inp" = [{matcher="M001", tol=5e-13, ref=-0.77570074529878}] +"1H2_PBE.inp" = [{matcher="E_total", tol=3e-13, ref=-1.15888443195058}] +"3H2_PBE.inp" = [{matcher="E_total", tol=8e-13, ref=-0.79527067237622}] +"1H2_PBEsol.inp" = [{matcher="E_total", tol=3e-13, ref=-1.14060061541955}] +"3H2_PBEsol.inp" = [{matcher="E_total", tol=5e-13, ref=-0.77570074529878}] #EOF diff --git a/tests/README.md b/tests/README.md index 5ae765b42d..223cb33704 100644 --- a/tests/README.md +++ b/tests/README.md @@ -39,6 +39,13 @@ Each regtests can list zero, one, or more matchers: {matcher="M092", tol=1e-8, ref=4.08763868}] ``` +Matchers can be easily renamed. For example, the following command renames matcher `M001` to +`E_total`: + +```shell +sed -i s/\"M001\"/\"E_total\"/g matchers.py */TEST_FILES.toml */*/TEST_FILES.toml */*/*/TEST_FILES.toml +``` + Some regression testing directories contain: - `untested_inputs`: list of input files, which have a more meaningful setup compared to the diff --git a/tests/TMC/regtest/TEST_FILES.toml b/tests/TMC/regtest/TEST_FILES.toml index 7b5591222e..97fc1e0957 100644 --- a/tests/TMC/regtest/TEST_FILES.toml +++ b/tests/TMC/regtest/TEST_FILES.toml @@ -13,25 +13,25 @@ "TMC_walltime.inp" = [{matcher="M039", tol=1.0E-14, ref=0.71136711932820296}] # testing the standard atom/molecule moves and the proton reordering as well as the two potential checks # first standard moves with different molecule sizes -"TMC_1pot_H2ONH4.inp" = [{matcher="M001", tol=1.0E-14, ref=0.203287689240221}] +"TMC_1pot_H2ONH4.inp" = [{matcher="E_total", tol=1.0E-14, ref=0.203287689240221}] # compare the energy of last accepted configuration -"TMC_prot_reorder.inp" = [{matcher="M001", tol=1.0E-14, ref=4.7761910846989544}] +"TMC_prot_reorder.inp" = [{matcher="E_total", tol=1.0E-14, ref=4.7761910846989544}] # testing the atom swap move -"TMC_atom_swap_test.inp" = [{matcher="M001", tol=1.0E-14, ref=0.84895905876093891}] +"TMC_atom_swap_test.inp" = [{matcher="E_total", tol=1.0E-14, ref=0.84895905876093891}] # testing the Parallel Tempering with several temperatures and swap move # also the reference for the restart test -"TMC_PT.inp" = [{matcher="M001", tol=1.0E-14, ref=0.55029051152245501}] +"TMC_PT.inp" = [{matcher="E_total", tol=1.0E-14, ref=0.55029051152245501}] # testing the NPT routines (volume move and volume acceptance check with 1 potential -"TMC_NPT.inp" = [{matcher="M001", tol=9e-14, ref=4.4183527090890706}] +"TMC_NPT.inp" = [{matcher="E_total", tol=9e-14, ref=4.4183527090890706}] # testing the NPT routines (volume move and volume acceptance check with 2 potential -"TMC_NPT_2pot.inp" = [{matcher="M001", tol=1.0E-14, ref=4.7682876287348002}] +"TMC_NPT_2pot.inp" = [{matcher="E_total", tol=1.0E-14, ref=4.7682876287348002}] # test the move handling (sorting to NMC moves...) -"TMC_NPT_2pot_2.inp" = [{matcher="M001", tol=1.0E-14, ref=4.7658426157334555}] +"TMC_NPT_2pot_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=4.7658426157334555}] # testing the NPT with NMC AND Parallel Tempering -"TMC_NPT_2pot_PT.inp" = [{matcher="M001", tol=1.0E-14, ref=4.7855708318741712}] +"TMC_NPT_2pot_PT.inp" = [{matcher="E_total", tol=1.0E-14, ref=4.7855708318741712}] # testing the sub box creation and element selection "TMC_sub_box.inp" = [] # testing the restarting -"TMC_test_restart_0.inp" = [{matcher="M001", tol=1.0E-14, ref=0.56475525941138938}] -"TMC_test_restart_1.inp" = [{matcher="M001", tol=1.0E-14, ref=0.55218050338752289}] +"TMC_test_restart_0.inp" = [{matcher="E_total", tol=1.0E-14, ref=0.56475525941138938}] +"TMC_test_restart_1.inp" = [{matcher="E_total", tol=1.0E-14, ref=0.55218050338752289}] #EOF diff --git a/tests/do_regtest.py b/tests/do_regtest.py index d487d5e6ea..6280b269c0 100755 --- a/tests/do_regtest.py +++ b/tests/do_regtest.py @@ -6,7 +6,7 @@ from asyncio import Semaphore, Task from asyncio.subprocess import DEVNULL, PIPE, STDOUT, Process from datetime import datetime from pathlib import Path -from typing import Any, Coroutine, Dict, List, Optional, TextIO, Tuple, Union +from typing import Any, Coroutine, Dict, List, Literal, Optional, TextIO, Tuple, Union from statistics import mean, stdev import argparse import asyncio @@ -31,14 +31,10 @@ except ImportError: except ImportError: import toml as tomllib # type: ignore -try: - from typing import Literal # not available before Python 3.8 - - TestStatus = Literal[ - "OK", "WRONG RESULT", "RUNTIME FAIL", "TIMED OUT", "HUGE OUTPUT", "N/A" - ] -except ImportError: - TestStatus = str # type: ignore +# Possible test outcomes. +TestStatus = Literal[ + "OK", "WRONG RESULT", "RUNTIME FAIL", "TIMED OUT", "HUGE OUTPUT", "N/A" +] # Some tests do not work with --keepalive (which is generally considered a bug). KEEPALIVE_SKIP_DIRS = [ diff --git a/tests/matchers.py b/tests/matchers.py index 15e2e6cdb9..dda1569b63 100644 --- a/tests/matchers.py +++ b/tests/matchers.py @@ -68,8 +68,18 @@ class GenericMatcher(Matcher): # ====================================================================================== -registry = dict() -registry["M001"] = GenericMatcher(r"Total energy:", col=3) +class MatcherRegistry(dict[str, Matcher]): + def __setitem__(self, key: str, value: Matcher) -> None: + assert key not in self # check for name collisions + super().__setitem__(key, value) + + +# ====================================================================================== +registry = MatcherRegistry() + +# Total energy in Hartree +registry["E_total"] = GenericMatcher(r"Total energy:", col=3) + registry["M002"] = GenericMatcher(r"MD| Potential energy", col=5) registry["M003"] = GenericMatcher(r"Total energy [eV]:", col=4) registry["M004"] = GenericMatcher(r"Ideal and single determinant", col=8) @@ -98,7 +108,11 @@ registry["M026"] = GenericMatcher(r"Total electronic charge (G-space):", col=6) registry["M027"] = GenericMatcher(r"Total electronic charge (R-space):", col=5) registry["M028"] = GenericMatcher(r"Total spin density (R-space) :", col=6) registry["M029"] = GenericMatcher(r"Heat of formation [kcal/mol]:", col=5) -registry["M030"] = GenericMatcher(r"HOMO - LUMO gap [eV]", col=7) + +# HOMO-LUMO gap / bandgap at Gamma-point of a DFT calculation +registry["E_gap_DFT"] = GenericMatcher(r"HOMO - LUMO gap [eV]", col=7) +registry["E_gap_DFT_2"] = GenericMatcher(r"Band gap:", col=4) # TODO merge with prev. + registry["M031"] = GenericMatcher(r"STRESS| 1/3 Trace", col=4) registry["M032"] = GenericMatcher(r"MD| Potential energy", col=6) registry["M033"] = GenericMatcher(r"Dispersion energy:", col=3) @@ -120,7 +134,6 @@ registry["M048"] = GenericMatcher(r"E(Fermi):", col=3) registry["M049"] = GenericMatcher(r"Total Multiplication", col=9) registry["M050"] = GenericMatcher(r"Direct MP2 Canonical Energy =", col=6) registry["M051"] = GenericMatcher(r"RESP 1", col=4) -registry["M052"] = GenericMatcher(r"Band gap:", col=4) registry["M053"] = GenericMatcher(r"Exchange-correlation energy:", col=3) registry["M054"] = GenericMatcher(r"FORCES| Grand total force", col=6) registry["M055"] = GenericMatcher(r"BASOPT| Total residuum value:", col=5) @@ -146,9 +159,15 @@ registry["M074"] = GenericMatcher(r"Diabatic electronic coupling (wfn", col=7) registry["M075"] = GenericMatcher(r"Charge transfer energy", col=6) registry["M076"] = GenericMatcher(r"Diabatic electronic coupling (Lowdin", col=6) registry["M077"] = GenericMatcher(r"Ground state energy", col=4) -registry["M078"] = GenericMatcher(r"G0W0 HOMO-LUMO gap (eV)", col=5) -registry["M079"] = GenericMatcher(r"Beta GW HOMO-LUMO gap (eV)", col=6) -registry["M080"] = GenericMatcher(r"IC HOMO-LUMO gap (eV)", col=5) + +# G0W0 HOMO-LUMO gap of molecule +registry["E_G0W0_gap"] = GenericMatcher(r"G0W0 HOMO-LUMO gap (eV)", col=5) + +# G0W0 HOMO-LUMO gap of second spin channel of molecule +registry["E_G0W0_gap_beta"] = GenericMatcher(r"Beta GW HOMO-LUMO gap (eV)", col=6) + +registry["IC_gap"] = GenericMatcher(r"IC HOMO-LUMO gap (eV)", col=5) + registry["M081"] = GenericMatcher(r"HOMO SCF Cycle: 4", col=9) registry["M082"] = GenericMatcher(r"DEBUG| Sum of differences:", col=5) registry["M083"] = GenericMatcher(r"1[ 1] - 2[ 1]", col=7) @@ -166,21 +185,49 @@ registry["M094"] = GenericMatcher(r"KS CSR write|", col=4) registry["M095"] = GenericMatcher(r"Fermi energy:", col=3) registry["M096"] = GenericMatcher(r"APT | 1 2", col=7) registry["M097"] = GenericMatcher(r"r(1)", col=3) -registry["M098"] = GenericMatcher(r"GW bandgap (eV)", col=4) + +# G0W0 bandgap of solid (old low-scaling GW implementation) +registry["E_G0W0_gap_old"] = GenericMatcher(r"GW bandgap (eV)", col=4) + +# G0W0 bandgap of majority spin channel of solid (old low-scaling GW implementation) +registry["E_G0W0_alpha_gap_old"] = GenericMatcher(r"Alpha GW direct gap", col=9) + +# G0W0 bandgap of minority spin channel of solid (old low-scaling GW implementation) +registry["E_G0W0_beta_gap_old"] = GenericMatcher(r"Beta GW direct gap", col=9) + +# G0W0 + perturbative SOC bandgap of solid (old low-scaling GW implementation) +registry["E_G0W0_SOC_gap_old"] = GenericMatcher(r"GW+SOC bandgap (eV)", col=4) + registry["M099"] = GenericMatcher(r"Total Spread (Berry) :", col=6) registry["M100"] = GenericMatcher(r"NVP | 1 2", col=8) -registry["M101"] = GenericMatcher(r"Alpha GW direct gap", col=9) -registry["M102"] = GenericMatcher(r"Beta GW direct gap", col=9) -registry["M103"] = GenericMatcher(r"GW+SOC bandgap (eV)", col=4) registry["M104"] = GenericMatcher(r"Ground state stabilisation:", col=4) registry["M105"] = GenericMatcher(r"TDDFT+SOC", col=5) -registry["M106"] = GenericMatcher(r"G0W0 direct band gap", col=6) -registry["M107"] = GenericMatcher(r"SCF+SOC direct band gap", col=6) -registry["M108"] = GenericMatcher(r"G0W0+SOC direct band gap", col=6) -registry["M109"] = GenericMatcher(r"BSE| 1 Singlet -TDA-", col=5) -registry["M110"] = GenericMatcher(r"BSE| 1 Singlet -ABBA-", col=5) -registry["M111"] = GenericMatcher(r"HOMO-LUMO gap in evGW0 iteration 3 (eV)", col=8) -registry["M112"] = GenericMatcher(r"HOMO-LUMO gap in evGW iteration 3 (eV)", col=8) + +# G0W0 bandgap of solid +registry["E_G0W0_direct_gap"] = GenericMatcher(r"G0W0 direct band gap", col=6) + +# DFT + perturbative SOC bandgap of solid +registry["E_SCF_SOC_gap"] = GenericMatcher(r"SCF+SOC direct band gap", col=6) + +# G0W0 + perturbative SOC bandgap of solid +registry["E_G0W0_SOC_gap"] = GenericMatcher(r"G0W0+SOC direct band gap", col=6) + +# Lowest BSE excitation energy in Tamm-Dancoff approximation (TDA) +registry["BSE_1st_excit_ener_TDA"] = GenericMatcher(r"BSE| 1 Singlet -TDA-", col=5) + +# Lowest BSE excitation energy +registry["BSE_1st_excit_ener"] = GenericMatcher(r"BSE| 1 Singlet -ABBA-", col=5) + +# evGW0 HOMO-LUMO gap of molecule +registry["E_evGW0_gap"] = GenericMatcher( + r"HOMO-LUMO gap in evGW0 iteration 3 (eV)", col=8 +) + +# evGW HOMO-LUMO gap of molecule +registry["E_evGW_gap"] = GenericMatcher( + r"HOMO-LUMO gap in evGW iteration 3 (eV)", col=8 +) + registry["M113"] = GenericMatcher(r"BSE| 1 -TDA-", col=7) registry["M114"] = GenericMatcher(r"BSE| 1 -ABBA-", col=7) registry["M115"] = GenericMatcher(r"MOMENTS_TRACE_RE| 0.10000000E+000", col=3) diff --git a/tests/xTB/regtest-1/TEST_FILES.toml b/tests/xTB/regtest-1/TEST_FILES.toml index a174a1308a..62c52f858b 100644 --- a/tests/xTB/regtest-1/TEST_FILES.toml +++ b/tests/xTB/regtest-1/TEST_FILES.toml @@ -3,21 +3,21 @@ # 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.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84456570296343}] -"ch2o_geo.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84652942485169}] -"ch2o_lsd.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.19650182424155}] -"ch2o_smear.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.19650182424155}] -"tmol.inp" = [{matcher="M001", tol=1.0E-12, ref=-41.90845660778482}] -"h2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.03458223634251}] -"h2_kab.inp" = [{matcher="M001", tol=1.0E-12, ref=-0.99816707611986}] -"h2o-md.inp" = [{matcher="M001", tol=1.0E-12, ref=-185.14385714438652}] -"h2o_str.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76524673249110}] +"ch2o.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570296343}] +"ch2o_geo.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84652942485169}] +"ch2o_lsd.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.19650182424155}] +"ch2o_smear.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.19650182424155}] +"tmol.inp" = [{matcher="E_total", tol=1.0E-12, ref=-41.90845660778482}] +"h2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.03458223634251}] +"h2_kab.inp" = [{matcher="E_total", tol=1.0E-12, ref=-0.99816707611986}] +"h2o-md.inp" = [{matcher="E_total", tol=1.0E-12, ref=-185.14385714438652}] +"h2o_str.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76524673249110}] "h2o_strsym.inp" = [] -"h2o-atprop.inp" = [{matcher="M001", tol=1.0E-10, ref=-185.16262201741714}] -"h2o-atprop0.inp" = [{matcher="M001", tol=1.0E-12, ref=-187.45499307126425}] -"si_geo.inp" = [{matcher="M001", tol=1.0E-11, ref=-14.51194886943525}] -"si_kp.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.73191526347151}] -"h2o_dimer.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.54506384435821}] -"ghost.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.03458221876736}] -"tcif.inp" = [{matcher="M001", tol=1.0E-12, ref=-27.71649842848894}] +"h2o-atprop.inp" = [{matcher="E_total", tol=1.0E-10, ref=-185.16262201741714}] +"h2o-atprop0.inp" = [{matcher="E_total", tol=1.0E-12, ref=-187.45499307126425}] +"si_geo.inp" = [{matcher="E_total", tol=1.0E-11, ref=-14.51194886943525}] +"si_kp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73191526347151}] +"h2o_dimer.inp" = [{matcher="E_total", tol=1.0E-12, ref=-11.54506384435821}] +"ghost.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.03458221876736}] +"tcif.inp" = [{matcher="E_total", tol=1.0E-12, ref=-27.71649842848894}] #EOF diff --git a/tests/xTB/regtest-2/TEST_FILES.toml b/tests/xTB/regtest-2/TEST_FILES.toml index e5e56c04cd..1c610ea644 100644 --- a/tests/xTB/regtest-2/TEST_FILES.toml +++ b/tests/xTB/regtest-2/TEST_FILES.toml @@ -4,18 +4,18 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -"H2O-field-gopt.inp" = [{matcher="M001", tol=3e-11, ref=-5.76970818700878}] -"H2O-field-gopt-lsd.inp" = [{matcher="M001", tol=4e-12, ref=-5.76970797174834}] +"H2O-field-gopt.inp" = [{matcher="E_total", tol=3e-11, ref=-5.76970818700878}] +"H2O-field-gopt-lsd.inp" = [{matcher="E_total", tol=4e-12, ref=-5.76970797174834}] "H2O-field.inp" = [] -"H2O-field-lsd.inp" = [{matcher="M001", tol=4e-14, ref=-5.76959233315201}] -"HF-field.inp" = [{matcher="M001", tol=1e-12, ref=-5.70162277773935}] -"HF-field-gopt.inp" = [{matcher="M001", tol=5e-09, ref=-5.65593182181073}] +"H2O-field-lsd.inp" = [{matcher="E_total", tol=4e-14, ref=-5.76959233315201}] +"HF-field.inp" = [{matcher="E_total", tol=1e-12, ref=-5.70162277773935}] +"HF-field-gopt.inp" = [{matcher="E_total", tol=5e-09, ref=-5.65593182181073}] "HF-field-debug.inp" = [] "HF-dfilter-debug.inp" = [] -"HF-dfield-gopt.inp" = [{matcher="M001", tol=1e-09, ref=-5.66065888870620}] -"HF-dfield.inp" = [{matcher="M001", tol=1e-12, ref=-5.66052242442153}] +"HF-dfield-gopt.inp" = [{matcher="E_total", tol=1e-09, ref=-5.66065888870620}] +"HF-dfield.inp" = [{matcher="E_total", tol=1e-12, ref=-5.66052242442153}] "HF-dfield-debug.inp" = [] -"HF-loc-field.inp" = [{matcher="M001", tol=1e-12, ref=-5.65286303322644}] -"HF-loc-field-gopt.inp" = [{matcher="M001", tol=2e-08, ref=-5.65791503021294}] +"HF-loc-field.inp" = [{matcher="E_total", tol=1e-12, ref=-5.65286303322644}] +"HF-loc-field-gopt.inp" = [{matcher="E_total", tol=2e-08, ref=-5.65791503021294}] "HF-loc-field-debug.inp" = [] #EOF diff --git a/tests/xTB/regtest-3/TEST_FILES.toml b/tests/xTB/regtest-3/TEST_FILES.toml index 054fa34e5d..f75f623418 100644 --- a/tests/xTB/regtest-3/TEST_FILES.toml +++ b/tests/xTB/regtest-3/TEST_FILES.toml @@ -3,21 +3,21 @@ # 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 -"NdF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.30904020314352}] -"h2o_rtp.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76539152285971}] -"h2o_emd.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76621483534992}] -"si8_wan.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.36588818966667}] -"si_kp.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.73033123294306}] -"tmol.inp" = [{matcher="M001", tol=1.0E-12, ref=-41.90845660778482}] -"ch2o.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84456570305608}] -"ch2o_print.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84456570305608}] -"ch2o_cube.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84456570305607}] -"ch2o_dens.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84456570305607}] -"ch2o_loc.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.55045387785839}] -"ch2o_mos.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.84456570305607}] -"si_print.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.73033123294387}] -"si_band.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.73033123294387}] -"H2O-geo-pdos.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76872484344198}] -"graphite-stm.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.91403228336802}] -"si_dos.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.73033123294387}] +"NdF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.30904020314352}] +"h2o_rtp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76539152285971}] +"h2o_emd.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76621483534992}] +"si8_wan.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.36588818966667}] +"si_kp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033123294306}] +"tmol.inp" = [{matcher="E_total", tol=1.0E-12, ref=-41.90845660778482}] +"ch2o.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570305608}] +"ch2o_print.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570305608}] +"ch2o_cube.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570305607}] +"ch2o_dens.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570305607}] +"ch2o_loc.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.55045387785839}] +"ch2o_mos.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570305607}] +"si_print.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033123294387}] +"si_band.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033123294387}] +"H2O-geo-pdos.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76872484344198}] +"graphite-stm.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.91403228336802}] +"si_dos.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033123294387}] #EOF diff --git a/tests/xTB/regtest-5/TEST_FILES.toml b/tests/xTB/regtest-5/TEST_FILES.toml index 8164254baa..b7a29cb1c2 100644 --- a/tests/xTB/regtest-5/TEST_FILES.toml +++ b/tests/xTB/regtest-5/TEST_FILES.toml @@ -3,10 +3,10 @@ # 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 -"AdeThyvdW.inp" = [{matcher="M001", tol=1.0E-12, ref=-58.89501835809043}] -"ice.inp" = [{matcher="M001", tol=1.0E-10, ref=-46.30708081122568}] -"ice2.inp" = [{matcher="M001", tol=1.0E-10, ref=-46.30708081091197}] -"Ru_geo.inp" = [{matcher="M001", tol=1.0E-10, ref=-7.01272555945159}] +"AdeThyvdW.inp" = [{matcher="E_total", tol=1.0E-12, ref=-58.89501835809043}] +"ice.inp" = [{matcher="E_total", tol=1.0E-10, ref=-46.30708081122568}] +"ice2.inp" = [{matcher="E_total", tol=1.0E-10, ref=-46.30708081091197}] +"Ru_geo.inp" = [{matcher="E_total", tol=1.0E-10, ref=-7.01272555945159}] "ef_stress1.inp" = [] "ef_stress2.inp" = [] "ef_stress3.inp" = [] diff --git a/tests/xTB/regtest-debug/TEST_FILES.toml b/tests/xTB/regtest-debug/TEST_FILES.toml index ff6050e539..5dc54e40df 100644 --- a/tests/xTB/regtest-debug/TEST_FILES.toml +++ b/tests/xTB/regtest-debug/TEST_FILES.toml @@ -11,7 +11,7 @@ "ch2o_t06.inp" = [{matcher="M087", tol=1.0E-12, ref=0.229761888713E+02}] "ch2o_t07.inp" = [{matcher="M086", tol=1.0E-12, ref=0.954101834865E+00}] "ch2o_t08.inp" = [{matcher="M086", tol=1.0E-12, ref=0.963128388956E+00}] -"ch3br_nonbond_2.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.78062819229165}] -"ch3br_nonbond.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.78062802267188}] -"ch3br_atprop_nonbond.inp" = [{matcher="M001", tol=1.0E-10, ref=-11.78112909303997}] +"ch3br_nonbond_2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-11.78062819229165}] +"ch3br_nonbond.inp" = [{matcher="E_total", tol=1.0E-12, ref=-11.78062802267188}] +"ch3br_atprop_nonbond.inp" = [{matcher="E_total", tol=1.0E-10, ref=-11.78112909303997}] #EOF diff --git a/tests/xTB/regtest-gfn0-m1/TEST_FILES.toml b/tests/xTB/regtest-gfn0-m1/TEST_FILES.toml index 8e57da1478..06f1b026c5 100644 --- a/tests/xTB/regtest-gfn0-m1/TEST_FILES.toml +++ b/tests/xTB/regtest-gfn0-m1/TEST_FILES.toml @@ -3,88 +3,88 @@ # 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 -"Ag2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.631263715104856}] -"AgCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.656105614629441}] -"Al2O3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.295398776506980}] -"Al2S3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.537418496572164}] -"AlCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.283580896134788}] -"AlF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.067885957879197}] -"AlH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.106412074665100}] -"AlN.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.141534847431983}] -"As4.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.880813017149885}] -"As4S4.inp" = [{matcher="M001", tol=1.0E-12, ref=-22.872057464055302}] -"AsCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-15.435803981420477}] -"AsCl6-.inp" = [{matcher="M001", tol=1.0E-12, ref=-29.818048280101557}] -"AsH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.126678762349075}] -"Au2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.655921646015543}] -"Au3-.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.068807403896304}] -"AuCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.158110104829015}] -"AuCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.724386307079367}] -"B2H6.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.980523221200243}] -"B3N3H6.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.389643910945438}] -"B4H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.188707800912229}] -"BaF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.439644779878496}] -"BaF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.500688056056161}] -"BaH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.779303536074299}] -"BaO.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.948400164276888}] -"BaS.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.014587341840421}] -"Be2F4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.357839960101053}] -"Be2H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.020034710521830}] -"Be4.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.044968671705266}] -"BeC2H6.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.345348531885099}] -"BeF2O2H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.405411523269862}] -"BeH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.982493715247877}] -"BeS.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.064521785554316}] -"BF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.083983415921962}] -"BH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.991981910789615}] -"BH3CO.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.393510446959798}] -"BH3NH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.612903826706598}] -"BiCl6-.inp" = [{matcher="M001", tol=1.0E-12, ref=-29.880255761850091}] -"BiF.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.319637756140162}] -"BiF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.228089288555330}] -"BiH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.310727186548794}] -"BiO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.976030369313916}] -"Br2.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.305471218854673}] -"BrCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.933305516988935}] -"BrO4-.inp" = [{matcher="M001", tol=1.0E-12, ref=-18.143895499833828}] -"C2H2.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.277118304950072}] -"C2H3N.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.708577737140525}] -"C2H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.423890202352460}] -"C2H6.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.582009082402000}] -"C4H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.468943719153776}] -"C6H6.inp" = [{matcher="M001", tol=1.0E-12, ref=-15.956363044095635}] -"CaCl2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.385169244555035}] -"CaF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.491955648438537}] -"CaH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.807855055806783}] -"CdF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.668661446731729}] -"CdMe2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.400756961819425}] -"CF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.587341420459129}] -"CH2O.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.465899467414715}] -"CH2O2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.656800663727012}] -"CH3N.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.689209710746470}] -"CH3OH.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.594829750008087}] -"CH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.357850871204862}] -"Cl2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.551100291325884}] -"ClF.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.095206532851648}] -"ClF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-15.798766396730631}] -"CO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.345596051312047}] -"CO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.690387504431438}] -"CoCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.594100314731392}] -"CoF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.547443241215735}] -"CoF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-15.407948232172838}] -"CrCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-15.132710281749940}] -"CrCO6.inp" = [{matcher="M001", tol=1.0E-12, ref=-34.576169498437160}] -"CrF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.004516239545429}] -"CrO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.146404805659911}] -"CS2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.592940346250861}] -"CsF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.419960884406119}] -"CsH.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.063894629074952}] -"CsO.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.737674449770467}] -"Cu2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.049966469796665}] -"Cu2O.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.324387778669172}] -"Cu2S.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.422182396318043}] -"CuCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.869718147657760}] -"CuCN.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.578391375357649}] -"CuF.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.449431919283848}] -"CuH.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.132478991150594}] +"Ag2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.631263715104856}] +"AgCl.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.656105614629441}] +"Al2O3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.295398776506980}] +"Al2S3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.537418496572164}] +"AlCl3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.283580896134788}] +"AlF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.067885957879197}] +"AlH3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.106412074665100}] +"AlN.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.141534847431983}] +"As4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.880813017149885}] +"As4S4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-22.872057464055302}] +"AsCl3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-15.435803981420477}] +"AsCl6-.inp" = [{matcher="E_total", tol=1.0E-12, ref=-29.818048280101557}] +"AsH3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.126678762349075}] +"Au2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.655921646015543}] +"Au3-.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.068807403896304}] +"AuCl.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.158110104829015}] +"AuCl3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.724386307079367}] +"B2H6.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.980523221200243}] +"B3N3H6.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.389643910945438}] +"B4H4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.188707800912229}] +"BaF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.439644779878496}] +"BaF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.500688056056161}] +"BaH2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.779303536074299}] +"BaO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.948400164276888}] +"BaS.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.014587341840421}] +"Be2F4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.357839960101053}] +"Be2H4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.020034710521830}] +"Be4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.044968671705266}] +"BeC2H6.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.345348531885099}] +"BeF2O2H4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.405411523269862}] +"BeH2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.982493715247877}] +"BeS.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.064521785554316}] +"BF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.083983415921962}] +"BH3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-2.991981910789615}] +"BH3CO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.393510446959798}] +"BH3NH3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.612903826706598}] +"BiCl6-.inp" = [{matcher="E_total", tol=1.0E-12, ref=-29.880255761850091}] +"BiF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.319637756140162}] +"BiF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.228089288555330}] +"BiH3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.310727186548794}] +"BiO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.976030369313916}] +"Br2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.305471218854673}] +"BrCl.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.933305516988935}] +"BrO4-.inp" = [{matcher="E_total", tol=1.0E-12, ref=-18.143895499833828}] +"C2H2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.277118304950072}] +"C2H3N.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.708577737140525}] +"C2H4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.423890202352460}] +"C2H6.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.582009082402000}] +"C4H4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-10.468943719153776}] +"C6H6.inp" = [{matcher="E_total", tol=1.0E-12, ref=-15.956363044095635}] +"CaCl2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.385169244555035}] +"CaF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.491955648438537}] +"CaH2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.807855055806783}] +"CdF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.668661446731729}] +"CdMe2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.400756961819425}] +"CF4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.587341420459129}] +"CH2O.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.465899467414715}] +"CH2O2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.656800663727012}] +"CH3N.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.689209710746470}] +"CH3OH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.594829750008087}] +"CH4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.357850871204862}] +"Cl2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.551100291325884}] +"ClF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.095206532851648}] +"ClF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-15.798766396730631}] +"CO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.345596051312047}] +"CO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.690387504431438}] +"CoCl3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.594100314731392}] +"CoF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-11.547443241215735}] +"CoF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-15.407948232172838}] +"CrCl3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-15.132710281749940}] +"CrCO6.inp" = [{matcher="E_total", tol=1.0E-12, ref=-34.576169498437160}] +"CrF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.004516239545429}] +"CrO3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.146404805659911}] +"CS2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.592940346250861}] +"CsF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.419960884406119}] +"CsH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.063894629074952}] +"CsO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.737674449770467}] +"Cu2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.049966469796665}] +"Cu2O.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.324387778669172}] +"Cu2S.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.422182396318043}] +"CuCl.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.869718147657760}] +"CuCN.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.578391375357649}] +"CuF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.449431919283848}] +"CuH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.132478991150594}] #EOF diff --git a/tests/xTB/regtest-gfn0-m2/TEST_FILES.toml b/tests/xTB/regtest-gfn0-m2/TEST_FILES.toml index 0dd7127902..885d516f9d 100644 --- a/tests/xTB/regtest-gfn0-m2/TEST_FILES.toml +++ b/tests/xTB/regtest-gfn0-m2/TEST_FILES.toml @@ -3,75 +3,75 @@ # 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 -"F2.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.632635018296773}] -"FeCO5.inp" = [{matcher="M001", tol=1.0E-12, ref=-30.213326638652077}] -"FeF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.899827896937062}] -"FeF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.932817719607101}] -"FeO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.353508317657325}] -"Ferrocen.inp" = [{matcher="M001", tol=1.0E-12, ref=-29.900969076718681}] -"GaCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.511320847351819}] -"GaCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.197205639153097}] -"GaF.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.104905001349492}] -"GaF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.993759411767522}] -"GaH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.972103901615085}] -"GaO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.420472481011521}] -"GeCl4.inp" = [{matcher="M001", tol=1.0E-12, ref=-19.306956895088959}] -"GeF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.618052726368164}] -"GeF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.550214700348132}] -"GeH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.345057438603186}] -"GeO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.249916206138776}] -"GeO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.469995746765491}] -"H2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.150083293486590}] -"H2CO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.045134933122402}] -"H2O.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.365738496210814}] -"H2O2.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.564973739435472}] -"H2SO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.370651084846095}] -"H3PO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.164798711119467}] -"HBr.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.210688743918375}] -"HCBr3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.601999381351217}] -"HCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.842721012662643}] -"HCN.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.576306014614847}] -"HCP.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.004362845821571}] -"HF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.418713621374969}] -"HfF.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.421926256871829}] -"HfF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.587641428786021}] -"HfO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.808601008743395}] -"HfO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.203605107535120}] -"Hg2Cl2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.416919578319199}] -"HgF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.640637525218724}] -"HgMe2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.408637383247637}] -"HNC.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.550915939973478}] -"HNO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.655468850008240}] -"HNO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.952371504849605}] -"HNO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.234623293551550}] -"HSH.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.370927596288474}] -"HSSH.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.628180053037110}] -"I2.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.030125855363113}] -"ICl.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.796551323055112}] -"IH.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.068709463855878}] -"InCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.623225027061940}] -"InCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.235003890202949}] -"InH.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.868627939813016}] -"InH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.987994042917570}] -"InO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.489317756184922}] -"IO4-.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.972164769117065}] -"IrF6.inp" = [{matcher="M001", tol=1.0E-12, ref=-27.274661990720617}] -"K2S.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.187998134167476}] -"K3P.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.495781174892587}] -"KBr.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.126324824362998}] -"KCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.740300822791907}] -"KF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.358522443121305}] -"KH.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.021189465005886}] -"KI.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.988171030766765}] -"Li2.inp" = [{matcher="M001", tol=1.0E-12, ref=-0.681592290754265}] -"Li2O.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.100563703282965}] -"Li4C4H12.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.782303162625816}] -"Li4Cl4.inp" = [{matcher="M001", tol=1.0E-12, ref=-18.918265839208019}] -"Li4H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.261695093669868}] -"Li8.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.347607550012505}] -"LiBH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.039030652083176}] -"LiCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.723988960421055}] -"LiF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.384140976697984}] -"LiH.inp" = [{matcher="M001", tol=1.0E-12, ref=-0.994017914517043}] -"LiSLi.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.152473589435155}] +"F2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.632635018296773}] +"FeCO5.inp" = [{matcher="E_total", tol=1.0E-12, ref=-30.213326638652077}] +"FeF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-10.899827896937062}] +"FeF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.932817719607101}] +"FeO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.353508317657325}] +"Ferrocen.inp" = [{matcher="E_total", tol=1.0E-12, ref=-29.900969076718681}] +"GaCl.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.511320847351819}] +"GaCl3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.197205639153097}] +"GaF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.104905001349492}] +"GaF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.993759411767522}] +"GaH3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-2.972103901615085}] +"GaO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.420472481011521}] +"GeCl4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-19.306956895088959}] +"GeF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.618052726368164}] +"GeF4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.550214700348132}] +"GeH4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.345057438603186}] +"GeO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.249916206138776}] +"GeO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.469995746765491}] +"H2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.150083293486590}] +"H2CO3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.045134933122402}] +"H2O.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.365738496210814}] +"H2O2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.564973739435472}] +"H2SO4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.370651084846095}] +"H3PO4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.164798711119467}] +"HBr.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.210688743918375}] +"HCBr3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.601999381351217}] +"HCl.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.842721012662643}] +"HCN.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.576306014614847}] +"HCP.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.004362845821571}] +"HF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.418713621374969}] +"HfF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.421926256871829}] +"HfF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.587641428786021}] +"HfO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.808601008743395}] +"HfO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.203605107535120}] +"Hg2Cl2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-10.416919578319199}] +"HgF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.640637525218724}] +"HgMe2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.408637383247637}] +"HNC.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.550915939973478}] +"HNO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.655468850008240}] +"HNO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.952371504849605}] +"HNO3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.234623293551550}] +"HSH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.370927596288474}] +"HSSH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.628180053037110}] +"I2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.030125855363113}] +"ICl.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.796551323055112}] +"IH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.068709463855878}] +"InCl.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.623225027061940}] +"InCl3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.235003890202949}] +"InH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.868627939813016}] +"InH3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-2.987994042917570}] +"InO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.489317756184922}] +"IO4-.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.972164769117065}] +"IrF6.inp" = [{matcher="E_total", tol=1.0E-12, ref=-27.274661990720617}] +"K2S.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.187998134167476}] +"K3P.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.495781174892587}] +"KBr.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.126324824362998}] +"KCl.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.740300822791907}] +"KF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.358522443121305}] +"KH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.021189465005886}] +"KI.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.988171030766765}] +"Li2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-0.681592290754265}] +"Li2O.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.100563703282965}] +"Li4C4H12.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.782303162625816}] +"Li4Cl4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-18.918265839208019}] +"Li4H4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.261695093669868}] +"Li8.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.347607550012505}] +"LiBH4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.039030652083176}] +"LiCl.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.723988960421055}] +"LiF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.384140976697984}] +"LiH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-0.994017914517043}] +"LiSLi.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.152473589435155}] #EOF diff --git a/tests/xTB/regtest-gfn0-m3/TEST_FILES.toml b/tests/xTB/regtest-gfn0-m3/TEST_FILES.toml index 8c72cf4ead..4f2da64b43 100644 --- a/tests/xTB/regtest-gfn0-m3/TEST_FILES.toml +++ b/tests/xTB/regtest-gfn0-m3/TEST_FILES.toml @@ -3,82 +3,82 @@ # 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 -"Mg4.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.715983903371630}] -"MgCl2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.392185994748402}] -"MgF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.613693406387473}] -"MgF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.645705674954456}] -"MgH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.912928206610772}] -"MnF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.559413794220760}] -"MnO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.860765650917407}] -"MnO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.256742514357008}] -"MnO3F.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.684359109073359}] -"MnO4-.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.541958270265017}] -"MnS.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.927588246043929}] -"MoCO6.inp" = [{matcher="M001", tol=1.0E-12, ref=-34.629845940884962}] -"MoF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.936673543174331}] -"MoH.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.594110357241473}] -"MoO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.770567595280022}] -"MoO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.152826534084852}] -"N2.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.781576296367112}] -"N2H2.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.878742351560811}] -"N2H4.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.019588616765336}] -"N4.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.529785733897636}] -"Na2O.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.168355280524692}] -"Na2S.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.200485930802139}] -"Na3N.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.296003567327149}] -"Na3P.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.615997302175753}] -"NaCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.748895884594690}] -"NaF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.410575605754765}] -"NaH.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.020505636707076}] -"NbF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.479454139569158}] -"NbO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.016625981292933}] -"NbO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.318356431245570}] -"NbO2F.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.243061430797399}] -"NF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.421652239175494}] -"NH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.573559476694063}] -"NH4F.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.002414998136798}] -"NiCl2.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.544099842750974}] -"NiCO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-25.457273093865908}] -"NiF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.724393061209515}] -"NiF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-15.646153603900787}] -"NiO.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.111157404180458}] -"NiS.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.175456345814278}] -"OF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.879327019832553}] -"OsCO5.inp" = [{matcher="M001", tol=1.0E-12, ref=-30.079863056563614}] -"OsO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.598556425249855}] -"OsO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.962063948352650}] -"OsO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.318984186922766}] -"OsOF5.inp" = [{matcher="M001", tol=1.0E-12, ref=-26.049809112886102}] -"P2.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.742227328251882}] -"PbF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.992700265546024}] -"PbH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.711782629392657}] -"PbO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.619868993604364}] -"PbO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.790351770144882}] -"PdCO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-25.570814216682621}] -"PdF.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.938379429164053}] -"PdO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.445456561450467}] -"PF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.045682509417112}] -"PF5.inp" = [{matcher="M001", tol=1.0E-12, ref=-21.838587721637325}] -"PH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.100332253636672}] -"PLi3.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.486077000094348}] -"PtCO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-25.716827953441189}] -"PtO.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.355280342220636}] -"PtO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.644840822373022}] -"RbF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.351287738094973}] -"RbH.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.004375511190642}] -"RbO.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.628295805875767}] -"ReH.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.282312805590727}] -"ReO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.026263144799509}] -"ReO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.393111543649690}] -"ReO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.733873154560291}] -"ReO3F.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.772911735593585}] -"RhF.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.650334799330444}] -"RhF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-19.369671134821047}] -"RhF6.inp" = [{matcher="M001", tol=1.0E-12, ref=-27.251851376734006}] -"RhO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.979141995875756}] -"RuCO5.inp" = [{matcher="M001", tol=1.0E-12, ref=-30.298110757288910}] -"RuF.inp" = [{matcher="M001", tol=1.0E-12, ref=-7.062978906545463}] -"RuO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.424292147117609}] -"RuO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.841781632387525}] -"RuO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.446584021379888}] +"Mg4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-2.715983903371630}] +"MgCl2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.392185994748402}] +"MgF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.613693406387473}] +"MgF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.645705674954456}] +"MgH2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.912928206610772}] +"MnF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-10.559413794220760}] +"MnO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.860765650917407}] +"MnO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.256742514357008}] +"MnO3F.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.684359109073359}] +"MnO4-.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.541958270265017}] +"MnS.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.927588246043929}] +"MoCO6.inp" = [{matcher="E_total", tol=1.0E-12, ref=-34.629845940884962}] +"MoF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.936673543174331}] +"MoH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-2.594110357241473}] +"MoO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.770567595280022}] +"MoO3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.152826534084852}] +"N2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.781576296367112}] +"N2H2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.878742351560811}] +"N2H4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.019588616765336}] +"N4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-11.529785733897636}] +"Na2O.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.168355280524692}] +"Na2S.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.200485930802139}] +"Na3N.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.296003567327149}] +"Na3P.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.615997302175753}] +"NaCl.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.748895884594690}] +"NaF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.410575605754765}] +"NaH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.020505636707076}] +"NbF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.479454139569158}] +"NbO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.016625981292933}] +"NbO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.318356431245570}] +"NbO2F.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.243061430797399}] +"NF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.421652239175494}] +"NH3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.573559476694063}] +"NH4F.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.002414998136798}] +"NiCl2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.544099842750974}] +"NiCO4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-25.457273093865908}] +"NiF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-11.724393061209515}] +"NiF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-15.646153603900787}] +"NiO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.111157404180458}] +"NiS.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.175456345814278}] +"OF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-10.879327019832553}] +"OsCO5.inp" = [{matcher="E_total", tol=1.0E-12, ref=-30.079863056563614}] +"OsO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.598556425249855}] +"OsO3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.962063948352650}] +"OsO4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.318984186922766}] +"OsOF5.inp" = [{matcher="E_total", tol=1.0E-12, ref=-26.049809112886102}] +"P2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.742227328251882}] +"PbF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.992700265546024}] +"PbH4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.711782629392657}] +"PbO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.619868993604364}] +"PbO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.790351770144882}] +"PdCO4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-25.570814216682621}] +"PdF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.938379429164053}] +"PdO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-10.445456561450467}] +"PF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.045682509417112}] +"PF5.inp" = [{matcher="E_total", tol=1.0E-12, ref=-21.838587721637325}] +"PH3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.100332253636672}] +"PLi3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.486077000094348}] +"PtCO4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-25.716827953441189}] +"PtO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.355280342220636}] +"PtO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-10.644840822373022}] +"RbF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.351287738094973}] +"RbH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.004375511190642}] +"RbO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.628295805875767}] +"ReH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.282312805590727}] +"ReO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.026263144799509}] +"ReO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.393111543649690}] +"ReO3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.733873154560291}] +"ReO3F.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.772911735593585}] +"RhF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.650334799330444}] +"RhF4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-19.369671134821047}] +"RhF6.inp" = [{matcher="E_total", tol=1.0E-12, ref=-27.251851376734006}] +"RhO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.979141995875756}] +"RuCO5.inp" = [{matcher="E_total", tol=1.0E-12, ref=-30.298110757288910}] +"RuF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.062978906545463}] +"RuO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.424292147117609}] +"RuO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.841781632387525}] +"RuO4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.446584021379888}] #EOF diff --git a/tests/xTB/regtest-gfn0-m4/TEST_FILES.toml b/tests/xTB/regtest-gfn0-m4/TEST_FILES.toml index 686a5439f4..9657186a88 100644 --- a/tests/xTB/regtest-gfn0-m4/TEST_FILES.toml +++ b/tests/xTB/regtest-gfn0-m4/TEST_FILES.toml @@ -3,82 +3,82 @@ # 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 -"S2.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.461355443813206}] -"S5.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.274468533396192}] -"SbCl6-.inp" = [{matcher="M001", tol=1.0E-12, ref=-29.941378325361224}] -"SbF.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.379006322048133}] -"SbF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.271706620205006}] -"SbH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.311311562895174}] -"SbO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.012729853751821}] -"ScCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.144821578358656}] -"ScF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.969574295023266}] -"ScH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.007556259228946}] -"ScO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.374475829468554}] -"Se8.inp" = [{matcher="M001", tol=1.0E-12, ref=-26.184770640146663}] -"SeH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.339622909333335}] -"SeO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.446075974414674}] -"SeO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.723109943515835}] -"SF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-10.905528707603976}] -"SF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-18.665198144423545}] -"SF6.inp" = [{matcher="M001", tol=1.0E-12, ref=-26.381668678459768}] -"SiCl4.inp" = [{matcher="M001", tol=1.0E-12, ref=-19.083033499180846}] -"SiF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.362111367882271}] -"SiH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.095031344094614}] -"SiO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.284352191970831}] -"SiS2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.371990036130896}] -"SnF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.939607952108730}] -"SnH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.676043057668040}] -"SnO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.572611668684218}] -"SnO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.759791867999734}] -"SrF.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.458069909304186}] -"SrF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.500002816108490}] -"SrH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-1.782507740946449}] -"SrO.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.941307303807754}] -"SrS.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.010532015165224}] -"TaF.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.709030875182390}] -"TaF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.601164569781920}] -"TaO2F.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.293350218954931}] -"Tc2O7.inp" = [{matcher="M001", tol=1.0E-12, ref=-28.526724080047025}] -"TcO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.891748033118366}] -"TcO3F.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.552138776566188}] -"TeF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.687303538641434}] -"TeH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.262667262421071}] -"TeO.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.304468229800690}] -"TeO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.559796494155519}] -"TiCl4.inp" = [{matcher="M001", tol=1.0E-12, ref=-18.967270857177457}] -"TiCO4.inp" = [{matcher="M001", tol=1.0E-12, ref=-23.062859923416461}] -"TiF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.485353630415664}] -"TiF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-17.501814459870612}] -"TiH4.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.039361045588155}] -"TiO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.766038462125023}] -"TiO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.196609443801096}] -"TiS2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.278087397456554}] -"TlCl.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.197776655677477}] -"TlCl3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.738572716273493}] -"TlH.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.412520135454472}] -"TlH3.inp" = [{matcher="M001", tol=1.0E-12, ref=-3.477675459032250}] -"TlO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.055671130432899}] -"VH5.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.723625919054332}] -"VO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.023485269981506}] -"VOF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-16.916594168704215}] -"WCO6.inp" = [{matcher="M001", tol=1.0E-12, ref=-34.896020291032862}] -"WF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-14.223171403290092}] -"WH.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.875185233117483}] -"WO.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.716593968790084}] -"WO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.083343813560194}] -"WO3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.475950537723401}] -"XeF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-11.661652457666257}] -"XeF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-19.419681315994680}] -"XeOF4.inp" = [{matcher="M001", tol=1.0E-12, ref=-22.698387369352094}] -"YF.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.086907323947443}] -"YF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-12.982963124959410}] -"YO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.448124158988467}] -"ZnCl2.inp" = [{matcher="M001", tol=1.0E-12, ref=-9.468954218715655}] -"ZnF2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.664635270732065}] -"ZnH2.inp" = [{matcher="M001", tol=1.0E-12, ref=-2.045940205637604}] -"ZnMe2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.387596065458112}] -"ZrF.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.413869626440159}] -"ZrF3.inp" = [{matcher="M001", tol=1.0E-12, ref=-13.514720719402121}] -"ZrO.inp" = [{matcher="M001", tol=1.0E-12, ref=-4.814646247083871}] -"ZrO2.inp" = [{matcher="M001", tol=1.0E-12, ref=-8.204712146903827}] +"S2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.461355443813206}] +"S5.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.274468533396192}] +"SbCl6-.inp" = [{matcher="E_total", tol=1.0E-12, ref=-29.941378325361224}] +"SbF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.379006322048133}] +"SbF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.271706620205006}] +"SbH3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.311311562895174}] +"SbO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.012729853751821}] +"ScCl3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.144821578358656}] +"ScF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.969574295023266}] +"ScH3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.007556259228946}] +"ScO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.374475829468554}] +"Se8.inp" = [{matcher="E_total", tol=1.0E-12, ref=-26.184770640146663}] +"SeH2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.339622909333335}] +"SeO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.446075974414674}] +"SeO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.723109943515835}] +"SF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-10.905528707603976}] +"SF4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-18.665198144423545}] +"SF6.inp" = [{matcher="E_total", tol=1.0E-12, ref=-26.381668678459768}] +"SiCl4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-19.083033499180846}] +"SiF4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.362111367882271}] +"SiH4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.095031344094614}] +"SiO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.284352191970831}] +"SiS2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.371990036130896}] +"SnF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.939607952108730}] +"SnH4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.676043057668040}] +"SnO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.572611668684218}] +"SnO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.759791867999734}] +"SrF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.458069909304186}] +"SrF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.500002816108490}] +"SrH2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.782507740946449}] +"SrO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.941307303807754}] +"SrS.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.010532015165224}] +"TaF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.709030875182390}] +"TaF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.601164569781920}] +"TaO2F.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.293350218954931}] +"Tc2O7.inp" = [{matcher="E_total", tol=1.0E-12, ref=-28.526724080047025}] +"TcO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.891748033118366}] +"TcO3F.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.552138776566188}] +"TeF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.687303538641434}] +"TeH2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.262667262421071}] +"TeO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.304468229800690}] +"TeO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.559796494155519}] +"TiCl4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-18.967270857177457}] +"TiCO4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-23.062859923416461}] +"TiF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.485353630415664}] +"TiF4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.501814459870612}] +"TiH4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.039361045588155}] +"TiO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.766038462125023}] +"TiO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.196609443801096}] +"TiS2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.278087397456554}] +"TlCl.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.197776655677477}] +"TlCl3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.738572716273493}] +"TlH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-2.412520135454472}] +"TlH3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-3.477675459032250}] +"TlO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.055671130432899}] +"VH5.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.723625919054332}] +"VO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.023485269981506}] +"VOF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.916594168704215}] +"WCO6.inp" = [{matcher="E_total", tol=1.0E-12, ref=-34.896020291032862}] +"WF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.223171403290092}] +"WH.inp" = [{matcher="E_total", tol=1.0E-12, ref=-2.875185233117483}] +"WO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.716593968790084}] +"WO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.083343813560194}] +"WO3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.475950537723401}] +"XeF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-11.661652457666257}] +"XeF4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-19.419681315994680}] +"XeOF4.inp" = [{matcher="E_total", tol=1.0E-12, ref=-22.698387369352094}] +"YF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.086907323947443}] +"YF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-12.982963124959410}] +"YO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.448124158988467}] +"ZnCl2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-9.468954218715655}] +"ZnF2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.664635270732065}] +"ZnH2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-2.045940205637604}] +"ZnMe2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.387596065458112}] +"ZrF.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.413869626440159}] +"ZrF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.514720719402121}] +"ZrO.inp" = [{matcher="E_total", tol=1.0E-12, ref=-4.814646247083871}] +"ZrO2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-8.204712146903827}] #EOF diff --git a/tests/xTB/regtest-gfn0/TEST_FILES.toml b/tests/xTB/regtest-gfn0/TEST_FILES.toml index c1ade73a41..24f0832fcb 100644 --- a/tests/xTB/regtest-gfn0/TEST_FILES.toml +++ b/tests/xTB/regtest-gfn0/TEST_FILES.toml @@ -3,9 +3,9 @@ # 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=1.0E-12, ref=-6.46518011482464}] +"ch2o_1.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.46518011482464}] "ch2o_2.inp" = [] -"ch2o_3.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.46539779335817}] +"ch2o_3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.46539779335817}] "ch2o_4.inp" = [] "ch2o_5.inp" = [] "ch2o_6.inp" = [] @@ -16,9 +16,9 @@ "si_smear.inp" = [] "SiC_virial.inp" = [] "SiC-stress.inp" = [] -"ch2o_eeq.inp" = [{matcher="M001", tol=1.0E-11, ref=-7.84498782090161}] +"ch2o_eeq.inp" = [{matcher="E_total", tol=1.0E-11, ref=-7.84498782090161}] "ch2o_eloc.inp" = [] "ch2o_eper.inp" = [] -"ch2o_ls1.inp" = [{matcher="M001", tol=1.0E-12, ref=-6.46515972056537}] +"ch2o_ls1.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.46515972056537}] "ch2o_ls2.inp" = [] #EOF diff --git a/tests/xTB/regtest-stda-force/TEST_FILES.toml b/tests/xTB/regtest-stda-force/TEST_FILES.toml index a65221c1d5..d2ee6f4b36 100644 --- a/tests/xTB/regtest-stda-force/TEST_FILES.toml +++ b/tests/xTB/regtest-stda-force/TEST_FILES.toml @@ -4,12 +4,12 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -"h2o_f12.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.85052842359978}] -"h2o_f13.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76860088550339}] -"h2o_f14.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76860088550339}] +"h2o_f12.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.85052842359978}] +"h2o_f13.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76860088550339}] +"h2o_f14.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76860088550339}] #h2o_f15.inp 1 1.0E-12 0.000000E+00 #h2o_f16.inp 1 1.0E-12 0.000000E+00 #h2o_f17.inp 1 1.0E-12 0.000000E+00 -"h2o_f18.inp" = [{matcher="M001", tol=1.0E-12, ref=-5.76959310723082}] +"h2o_f18.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76959310723082}] #h2o_f19.inp 1 1.0E-12 0.000000E+00 #EOF