From 56e67fac70dade8d6b73ea0164403745cebec5df Mon Sep 17 00:00:00 2001
From: Stefan Paquay <stefanpaquay@gmail.com>
Date: Sat, 28 May 2016 15:49:58 +0200
Subject: [PATCH] Removed obsolete variable from pair_morse_soft.

---
 src/USER-FEP/pair_morse_soft.cpp | 38 +++++++-------------------------
 src/USER-FEP/pair_morse_soft.h   |  2 +-
 2 files changed, 9 insertions(+), 31 deletions(-)

diff --git a/src/USER-FEP/pair_morse_soft.cpp b/src/USER-FEP/pair_morse_soft.cpp
index ed2a600651..0dbfa30839 100644
--- a/src/USER-FEP/pair_morse_soft.cpp
+++ b/src/USER-FEP/pair_morse_soft.cpp
@@ -46,9 +46,9 @@ void PairMorseSoft::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
-  double rsq,r,dr,dexp,dexp2,dexp3,dexp4,factor_lj;
-  double ea,ea2,ea3,phi,V0,iea,iea2,iea3;
-  double D, a, x0, y0, l, B, s1, llf;
+  double rsq,r,dr,dexp,dexp2,dexp3,factor_lj;
+  double ea,phi,V0,iea2;
+  double D, a, x0, l, B, s1, llf;
 
   int *ilist,*jlist,*numneigh,**firstneigh;
 
@@ -100,21 +100,14 @@ void PairMorseSoft::compute(int eflag, int vflag)
         dexp = exp( -a * dr );
         dexp2 = dexp*dexp;
         dexp3 = dexp2*dexp;
-        dexp4 = dexp2*dexp2;
 
 
         l = lambda[itype][jtype];
 
         ea  = exp( a * x0 );
-        ea2 = ea*ea;
-        ea3 = ea2*ea;
-
-        iea  = exp( -a*x0 );
         iea2 = exp( -2.*a*x0 );
-        iea3 = exp( -3.*a*x0 );
 
         V0 = D * dexp * ( dexp - 2.0 );
-        y0 = alpham * D * ea * ( ea - 2.0 );
 
         B = -2.0 * D * iea2 * ( ea - 1.0 ) / 3.0;
 
@@ -223,9 +216,8 @@ void PairMorseSoft::settings(int narg, char **arg)
   if (narg != 4) error->all(FLERR,"Illegal pair_style command");
 
   nlambda     = force->inumeric(FLERR,arg[0]);
-  alpham      = force->numeric(FLERR,arg[1]);
-  shift_range = force->numeric(FLERR,arg[2]);
-  cut_global  = force->numeric(FLERR,arg[3]);
+  shift_range = force->numeric(FLERR,arg[1]);
+  cut_global  = force->numeric(FLERR,arg[2]);
 
   // reset cutoffs that have been explicitly set
 
@@ -257,17 +249,11 @@ double PairMorseSoft::init_one(int i, int j)
     double dexp  = exp( alpha_dr );
     double dexp2 = dexp*dexp;
     double dexp3 = dexp2*dexp;
-    double dexp4 = dexp2*dexp2;
 
     l = lambda[i][j];
 
     double ea  = exp( a*x0 );
-    double ea2 = ea*ea;
-    double ea3 = ea2*ea;
-
-    double iea  = exp( -a*x0 );
     double iea2 = exp( -2.*a*x0 );
-    double iea3 = exp( -3.*a*x0 );
 
     V0 = D * dexp * ( dexp - 2.0 );
 
@@ -381,9 +367,9 @@ double PairMorseSoft::single(int i, int j, int itype, int jtype, double rsq,
                              double factor_coul, double factor_lj,
                              double &fforce)
 {
-  double r, dr, dexp, dexp2, dexp3, dexp4, phi;
-  double A, B, D, a, ea, ea2, ea3, iea, iea2, iea3;
-  double y0, x0, V0, s1, l, llf;
+  double r, dr, dexp, dexp2, dexp3, phi;
+  double B, D, a, ea, iea2;
+  double x0, V0, s1, l, llf;
 
   D  = d0[itype][jtype];
   a  = alpha[itype][jtype];
@@ -393,22 +379,14 @@ double PairMorseSoft::single(int i, int j, int itype, int jtype, double rsq,
   dexp = exp( -a * dr );
   dexp2 = dexp*dexp;
   dexp3 = dexp2*dexp;
-  dexp4 = dexp2*dexp2;
 
 
   l = lambda[itype][jtype];
 
   ea  = exp( a * x0 );
-  ea2 = ea*ea;
-  ea3 = ea2*ea;
-
-  iea  = exp( -a*x0 );
   iea2 = exp( -2.*a*x0 );
-  iea3 = exp( -3.*a*x0 );
-
 
   V0 = D * dexp * ( dexp - 2.0 );
-  y0 = alpham * D * ea * ( ea - 2.0 );
 
   B = -2.0 * D * iea2 * ( ea - 1.0 ) / 3.0;
 
diff --git a/src/USER-FEP/pair_morse_soft.h b/src/USER-FEP/pair_morse_soft.h
index 5d9ddd578b..68ce71789c 100644
--- a/src/USER-FEP/pair_morse_soft.h
+++ b/src/USER-FEP/pair_morse_soft.h
@@ -48,7 +48,7 @@ class PairMorseSoft : public PairMorse {
   double **lambda;
 
   int nlambda;
-  double alpham, shift_range;
+  double shift_range;
 
   void allocate();
 };