From 4033044df10d42fce0611fcde8b3ea4cd8d362e8 Mon Sep 17 00:00:00 2001
From: rpseng <rafael.enq@gmail.com>
Date: Sat, 12 Apr 2025 13:05:31 -0300
Subject: [PATCH] SES and YK not allowed, mfactor fix.

---
 src/solvation/cosmo_input.F   | 6 ++++++
 src/solvation/hnd_cosmo_lib.F | 5 +++--
 2 files changed, 9 insertions(+), 2 deletions(-)

diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F
index 9b3af836e6..216b1a8cc1 100644
--- a/src/solvation/cosmo_input.F
+++ b/src/solvation/cosmo_input.F
@@ -370,6 +370,8 @@ c
 c       default for each model:
 c       - CAVITY SES : with the Klamt-Schuurmann model
 c       - CAVITY VDW : with the York-Karplus model
+c
+c       For now, SES cavity cannot be used with the YK model
 c
       else if(inp_compare(.false.,'cavity',field)) then
         if (.not.inp_a(token))
@@ -378,6 +380,10 @@ c
           cosmo_cavity = COSMO_CAVITY_VDW
         else if (inp_compare(.false.,'ses',token)) then
           cosmo_cavity = COSMO_CAVITY_SES
+c         Only accept SES if the model is not YK
+          if(do_cosmo_model.eq.DO_COSMO_YK) call errquit(
+     $      "cosmo_input: SES cavity incompatible with YK method",
+     $      911,INPUT_ERR)
         else
           write(luout,*)"invalid option for CAVITY, valid options are:"
           write(luout,*)"- VDW  for a van der Waals cavity"
diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F
index 217e479ff7..270f7c66d2 100644
--- a/src/solvation/hnd_cosmo_lib.F
+++ b/src/solvation/hnd_cosmo_lib.F
@@ -803,11 +803,11 @@ c               Accumulate the area on the largest segment.
                 if(segarea(iseg).lt.segarea(jseg)) then
                   segarea(jseg) = segarea(jseg) + segarea(iseg)
                   segarea(iseg) = zero;
+                  exit
                 else
                   segarea(iseg) = segarea(iseg) + segarea(jseg);
                   segarea(jseg) = zero;
                 end if
-                exit
               end if
             end do
             if(segarea(iseg).eq.zero) cycle
@@ -818,7 +818,8 @@ c
             dbl_mb(k_efcc+3*(ief-1)+2)=xyzseg(3,iseg)
 
             dbl_mb(k_efcs+ief-1) = segarea(iseg) ! KS area
-c           Also store the YK variables.
+c           Store the YK variables as well, although they are currently unused
+c           because this combination is blocked in comso_input.F.
             dbl_mb(k_msrf+ief-1) = segarea(iseg) ! YK area
             zetai=zeta/sqrt(segarea(iseg))       ! YK zeta
             dbl_mb(k_efczz+ief-1) = zetai        ! YK, store zeta