From f74290cd64114a1ba449cd7b22567052d24ef081 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Wed, 13 Aug 2025 19:06:02 +0200 Subject: [PATCH] Adjust tolerance --- tests/xTB/regtest-2/TEST_FILES.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/xTB/regtest-2/TEST_FILES.toml b/tests/xTB/regtest-2/TEST_FILES.toml index 38353667f6..9876c150b6 100644 --- a/tests/xTB/regtest-2/TEST_FILES.toml +++ b/tests/xTB/regtest-2/TEST_FILES.toml @@ -9,7 +9,7 @@ "H2O-field.inp" = [] "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=-5.65593242174518}] +"HF-field-gopt.inp" = [{matcher="E_total", tol=5e-07, ref=-5.65593182181073}] "HF-field-debug.inp" = [] "HF-dfilter-debug.inp" = [] "HF-dfield-gopt.inp" = [{matcher="E_total", tol=1e-09, ref=-5.66065888870620}]