From 5db4f484656d16daf238fc06a6376c469694a8e6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 26 Aug 2025 15:04:55 -0700
Subject: [PATCH] fix potcorr keyword

set potcorr=t when using SES
---
 src/solvation/cosmo_initialize.F | 4 ++--
 src/solvation/cosmo_input.F      | 9 +++++++--
 2 files changed, 9 insertions(+), 4 deletions(-)

diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F
index 8cbebadc51..aa5d218e67 100644
--- a/src/solvation/cosmo_initialize.F
+++ b/src/solvation/cosmo_initialize.F
@@ -258,7 +258,6 @@ c
      D        cosmo_cavity = COSMO_CAVITY_VDW
       cosmo_screen = COSMO_SCREEN_ST
       cosmo_sccor  = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations
-      cosmo_ptcor = .false. ! correct potentials in case of outlying charge corrections
       minbem   =2
       maxbem   =4 ! used in Klamt-Schuurmann model but not in 
                   ! York-Karplus model
@@ -300,7 +299,8 @@ c
       endif
       status = rtdb_get(rtdb,'cosmo:screen',mt_int,1,cosmo_screen) 
       status = rtdb_get(rtdb,'cosmo:sccor',mt_int,1,cosmo_sccor)
-      status = rtdb_get(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor)
+      if(.not.rtdb_get(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor))
+     I     cosmo_ptcor = .false. ! correct potentials in case of outlying charge corrections
       status = rtdb_get(rtdb,'cosmo:minbem',mt_int,1,minbem) 
       status = rtdb_get(rtdb,'cosmo:maxbem',mt_int,1,maxbem)
       status = rtdb_get(rtdb,'cosmo:ificos',mt_int,1,ificos) 
diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F
index 20ad7323bc..78685b41a9 100644
--- a/src/solvation/cosmo_input.F
+++ b/src/solvation/cosmo_input.F
@@ -380,6 +380,8 @@ c
           cosmo_cavity = COSMO_CAVITY_SES
 c     use KS model by default when using SES cavity
           do_cosmo_model=DO_COSMO_KS
+c     correct potential when using SES
+        cosmo_ptcor=.true.
         else
           write(luout,*)"invalid option for CAVITY, valid options are:"
           write(luout,*)"- VDW  for a van der Waals cavity"
@@ -393,6 +395,9 @@ c     use KS model by default when using SES cavity
         if (.not. rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1,
      C       do_cosmo_model))
      $        call errquit('cosmo_input: rtdb put failed',912, RTDB_ERR)
+        if (.not. 
+     $    rtdb_put(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor))
+     $      call errquit('cosmo_input: rtdb put failed',913, RTDB_ERR)
 c
 c   --- ndiv: specifies the division level for the triangles on
 c   ---      sphere surface when a SES cavity is used.
@@ -572,11 +577,11 @@ c
         if (.not. rtdb_put(rtdb,'cosmo:sccor',mt_int,1,cosmo_sccor))
      $        call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
 c
-c   --- no_potcor flag: for debugging purposes, disable the potential
+c   --- potcorr flag: use the potential
 c                       correction associated with charge corrections
 c
       else if(inp_compare(.false.,'potcorr',field)) then
-        cosmo_ptcor=.false.
+        cosmo_ptcor=.true.
         if (.not. 
      $    rtdb_put(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor))
      $      call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)