From 6f1ede0c7d48e70d7309eba6766f447685dc2092 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Mon, 20 Apr 2026 09:57:29 +0200 Subject: [PATCH] Adapt tolerances --- tests/QS/regtest-gw-cubic/TEST_FILES.toml | 2 +- tests/xTB/regtest-5/TEST_FILES.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/QS/regtest-gw-cubic/TEST_FILES.toml b/tests/QS/regtest-gw-cubic/TEST_FILES.toml index 4ff5913fb7..1538f6be4a 100644 --- a/tests/QS/regtest-gw-cubic/TEST_FILES.toml +++ b/tests/QS/regtest-gw-cubic/TEST_FILES.toml @@ -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}] diff --git a/tests/xTB/regtest-5/TEST_FILES.toml b/tests/xTB/regtest-5/TEST_FILES.toml index cceb39ff26..f6b395bb4c 100644 --- a/tests/xTB/regtest-5/TEST_FILES.toml +++ b/tests/xTB/regtest-5/TEST_FILES.toml @@ -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" = []