From 0a36a26be630d670f3cd2d6a0530ec9356fc447d Mon Sep 17 00:00:00 2001 From: Paul Kent Date: Thu, 20 Feb 2025 09:57:17 -0500 Subject: [PATCH] Increase tol --- examples/molecules/He/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/molecules/He/CMakeLists.txt b/examples/molecules/He/CMakeLists.txt index 1449bbcb4c..2acb122dc9 100644 --- a/examples/molecules/He/CMakeLists.txt +++ b/examples/molecules/He/CMakeLists.txt @@ -61,7 +61,7 @@ if(NOT QMC_COMPLEX) HE_SIMPLE_OPT_SCALARS # final optimized series ) - list(APPEND HE_FROM_GAMESS_SCALARS "totenergy" "-2.872 .006") # total energy + list(APPEND HE_FROM_GAMESS_SCALARS "totenergy" "-2.872 .009") # total energy qmc_run_and_check( example_He_from_gamess