From d11d8a4acb0f1ebe5e330702b09457b9b6a03e15 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 17 Sep 2013 19:09:29 +0000
Subject: [PATCH] Extended to cover all units styles

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10798 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/pair_zbl.cpp | 8 ++------
 src/pair_zbl.h   | 2 +-
 2 files changed, 3 insertions(+), 7 deletions(-)

diff --git a/src/pair_zbl.cpp b/src/pair_zbl.cpp
index c44c9542b4..a1f0f9a5ff 100644
--- a/src/pair_zbl.cpp
+++ b/src/pair_zbl.cpp
@@ -240,10 +240,6 @@ void PairZBL::init_style()
 
   cut_innersq = cut_inner * cut_inner;
   cut_globalsq = cut_global * cut_global;
-  // metal units: e^2/angstrom = 2*Ryd*bohr
-  // econv = 2.0*13.6058*0.529177 = 14.3998;
-  // all units:
-  econv = force->qqr2e;
 }
 
 /* ----------------------------------------------------------------------
@@ -253,12 +249,12 @@ void PairZBL::init_style()
 double PairZBL::init_one(int i, int j)
 {
 
-  double ainv = (pow(z[i],pzbl) + pow(z[j],pzbl))/a0;
+  double ainv = (pow(z[i],pzbl) + pow(z[j],pzbl))/(a0*force->angstrom);
   d1a[i][j] = d1*ainv;
   d2a[i][j] = d2*ainv;
   d3a[i][j] = d3*ainv;
   d4a[i][j] = d4*ainv;
-  zze[i][j] = z[i]*z[j]*econv;
+  zze[i][j] = z[i]*z[j]*force->qqr2e*force->qelectron*force->qelectron;
 
   d1a[j][i] = d1a[i][j];
   d2a[j][i] = d2a[i][j];
diff --git a/src/pair_zbl.h b/src/pair_zbl.h
index c93106369f..0f6330ecf4 100644
--- a/src/pair_zbl.h
+++ b/src/pair_zbl.h
@@ -37,7 +37,7 @@ class PairZBL : public Pair {
 
  protected:
   double cut_global, cut_inner;
-  double cut_globalsq, cut_innersq, econv;
+  double cut_globalsq, cut_innersq;
   double *z;
   double **d1a,**d2a,**d3a,**d4a,**zze;
   double **sw1,**sw2,**sw3,**sw4,**sw5;