From 59cf93c597fa7cb57212992c0263a25a554ee5cd Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Fri, 2 Jan 2026 23:06:50 +0100 Subject: [PATCH] Fix C-levelshift.inp with 4 ranks --- tests/QS/regtest-gapw-2/C-levelshift.inp | 2 +- tests/QS/regtest-gapw-2/TEST_FILES.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/QS/regtest-gapw-2/C-levelshift.inp b/tests/QS/regtest-gapw-2/C-levelshift.inp index e24f7170ef..9d9c427d6a 100644 --- a/tests/QS/regtest-gapw-2/C-levelshift.inp +++ b/tests/QS/regtest-gapw-2/C-levelshift.inp @@ -29,7 +29,7 @@ EPSFIT 1.0E-4 EPSISO 1.0E-12 EPSRHO0 1.0E-6 - EPS_DEFAULT 1.0E-8 + EPS_DEFAULT 5.0E-8 EXTRAPOLATION USE_PREV_P LMAXN0 2 LMAXN1 6 diff --git a/tests/QS/regtest-gapw-2/TEST_FILES.toml b/tests/QS/regtest-gapw-2/TEST_FILES.toml index 83b3ccf077..d74226c550 100644 --- a/tests/QS/regtest-gapw-2/TEST_FILES.toml +++ b/tests/QS/regtest-gapw-2/TEST_FILES.toml @@ -8,7 +8,7 @@ "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="E_total", tol=3e-13, ref=-37.446946584782182}] +"C-levelshift.inp" = [{matcher="E_total", tol=3e-13, ref=-37.44694657908244}] # Check restart for nmo = 0 "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}]