From e3bc276ce62f08043a43559cb2d08bfbd0b58904 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 22 Jul 2013 22:21:25 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10272
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/pair_coul_dsf.cpp | 14 ++++++--------
 1 file changed, 6 insertions(+), 8 deletions(-)

diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp
index 5cb156ea8d..12c3f58ea5 100644
--- a/src/pair_coul_dsf.cpp
+++ b/src/pair_coul_dsf.cpp
@@ -298,11 +298,12 @@ double PairCoulDSF::single(int i, int j, int itype, int jtype, double rsq,
                            double factor_coul, double factor_lj,
                            double &fforce)
 {
-  double r2inv,r6inv,r,erfcc,erfcd,prefactor,t;
-  double forcecoul,phicoul,philj;
+  double r2inv,r,erfcc,erfcd,prefactor,t;
+  double forcecoul,phicoul;
   
   r2inv = 1.0/rsq;
 
+  double eng = 0.0;
   if (rsq < cut_coulsq) {
     r = sqrt(rsq);
     prefactor = factor_coul * force->qqrd2e * atom->q[i]*atom->q[j]/r;
@@ -312,16 +313,13 @@ double PairCoulDSF::single(int i, int j, int itype, int jtype, double rsq,
 	
     forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS*erfcd + 
       r*f_shift) * r;
+
+    phicoul = prefactor * (erfcc - r*e_shift - rsq*f_shift);
+    eng += phicoul;
   } else forcecoul = 0.0;
   
   fforce = forcecoul * r2inv;
       
-  double eng = 0.0;
-  if (r < cut_coulsq) { 
-    phicoul = prefactor * (erfcc - r*e_shift - rsq*f_shift);
-    eng += phicoul;
-  } 
-  
   return eng;
 }