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Increase tolerance of OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp (#5587)

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Ole Schütt 2026-07-13 18:27:48 +02:00 • committed by GitHub
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tests/QS/regtest-gauxc-gpw-mol/TEST_FILES.toml
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@ -3,7 +3,7 @@
"H2O_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=5e-6, ref=-17.06733788},
{matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=8.00008704097},
{matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}]
"OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp" = [{matcher="E_total", tol=5e-6, ref=-16.524536848018680}]
"OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp" = [{matcher="E_total", tol=7e-6, ref=-16.524536848018680}]
"OH_NATIVE_SKALA_GPW_UKS.inp" = [{matcher="E_total", tol=5e-6, ref=-16.4080654},
{matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00008702590},
{matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00001243227}]