From b995da43d54c869ddb3e024425496b86453545b9 Mon Sep 17 00:00:00 2001
From: Ajay Panyala <ajay.panyala@gmail.com>
Date: Fri, 1 Nov 2024 20:11:17 -0700
Subject: [PATCH] do not reset lshift automatically based on hl_gap when user
 provides lshift

---
 exachem/scf/scf_guess.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/exachem/scf/scf_guess.cpp b/exachem/scf/scf_guess.cpp
index f622568..1a8c820 100644
--- 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;