From 6373505227136b309392eef4f81a3cb35443e02c Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sun, 21 Jan 2024 14:25:06 +0200 Subject: [PATCH] Considerably increase default linear dependence cutoffs in density fitting, since this appears to be important for numerical stability. --- src/settings.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/settings.cpp b/src/settings.cpp index c68ed51c..25e681cc 100644 --- a/src/settings.cpp +++ b/src/settings.cpp @@ -141,8 +141,8 @@ void Settings::add_scf_settings() { // How much memory to allow for density fitting add_int("FittingMemory", "Amount of memory in MB to use for exchange fitting",1000); // Threshold for screening eigenvectors - add_double("FittingThreshold", "Linear dependence threshold for Coulomb integrals in density fitting",1e-8); - add_double("FittingCholeskyThreshold", "Linear dependence threshold for pivoted Cholesky of Coulomb integrals in density fitting",1e-9); + add_double("FittingThreshold", "Linear dependence threshold for Coulomb integrals in density fitting",1e-5); + add_double("FittingCholeskyThreshold", "Linear dependence threshold for pivoted Cholesky of Coulomb integrals in density fitting",1e-6); // SAP basis add_string("SAPBasis", "Tabulated atomic effective potential \"basis set\"","helfem_large.gbs");