From 68d7a32d58dfbc0b54eb1163dba646cfea08ed30 Mon Sep 17 00:00:00 2001
From: "Apra, Edoardo" <edoardo.apra@pnnl.gov>
Date: Wed, 20 Aug 2025 16:52:35 -0700
Subject: [PATCH] restored lagrangian multiplier correction to the energy

for the case when the potential is not corrected
---
 src/solvation/hnd_coschg.F | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F
index ff75c3206c..a24de7caff 100644
--- a/src/solvation/hnd_coschg.F
+++ b/src/solvation/hnd_coschg.F
@@ -1176,9 +1176,13 @@ c
       elcefc = ddot(nefc,efcz,1,dbl_mb(i12),1)
 c      solnrg= pt5* allefc + elambda
       solnrg = pt5*allefc
+      ecos = pt5*(atmefc-elcefc)
 c     COSMO contribution Alternative 2 (Ref.[1] Eq.(11))
 c     ecos = pt5*(atmefc-elcefc)+elambda
-      ecos = pt5*(atmefc-elcefc)
+c     add lagrangian multiplier correction to the energy
+c     when the potential is not corrected
+c
+      if(.not.cosmo_ptcor) ecos=ecos+elambda
 
       if (oprint_energies) then
          write(luout,*)'Alternative 2'