do not reset lshift automatically based on hl_gap when user provides …

…lshift
mapol-chem · Nov 2, 2024 · b995da4 · b995da4
1 parent 03fda28
commit b995da4
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/exachem/scf/scf_guess.cpp b/exachem/scf/scf_guess.cpp
@@ -879,7 +879,7 @@ void exachem::scf::SCFGuess::scf_diagonalize(Scheduler& sch, ChemEnv& chem_env,
 
   if(!scf_vars.lshift_reset) {
     sch.ec().pg().broadcast(&hl_gap, 0);
-    if(hl_gap < 1e-2) {
+    if(hl_gap < 1e-2 && !(chem_env.ioptions.scf_options.lshift > 0)) {
       scf_vars.lshift_reset = true;
       scf_vars.lshift       = 0.5;
       if(rank == 0) cout << "Resetting lshift to " << scf_vars.lshift << endl;