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Adapt tolerances

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This commit is contained in:
Matthias Krack 2026-04-20 09:57:29 +02:00
parent a0e40544ba
commit 6f1ede0c7d
2 changed files with 2 additions and 2 deletions
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2
tests/QS/regtest-gw-cubic/TEST_FILES.toml
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@ -2,7 +2,7 @@
"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=16.730}]
"G0W0_H2O_PBE0_30_pts.inp" = [{matcher="E_G0W0_gap", tol=1e-04, ref=15.607}]
"G0W0_H2O_PBE0_30_pts.inp" = [{matcher="E_G0W0_gap", tol=3e-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}]

2
tests/xTB/regtest-5/TEST_FILES.toml
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@ -6,7 +6,7 @@
"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=-7.01272555836003}]
"Ru_geo.inp" = [{matcher="E_total", tol=5.0E-09, ref=-7.01272555836003}]
"ef_stress1.inp" = []
"ef_stress2.inp" = []
"ef_stress3.inp" = []