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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5011 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-10-07 21:54:13 +00:00
parent becdcdb27d
commit 8cc883f2b4
4 changed files with 52 additions and 24 deletions
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8
src/pair_gauss.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Sai Jayaraman (University of Notre Dame)
Contributing author: Sai Jayaraman (U Notre Dame)
------------------------------------------------------------------------- */
#include "math.h"
@ -104,7 +104,6 @@ void PairGauss::compute(int eflag, int vflag)
r = sqrt(rsq);
forcelj = - 2.0*a[itype][jtype]*b[itype][jtype] * rsq *
exp(-b[itype][jtype]*rsq);
if (r < 0.00001) forcelj = 0.0;
fpair = forcelj*r2inv;
f[i][0] += delx*fpair;
@ -116,11 +115,9 @@ void PairGauss::compute(int eflag, int vflag)
f[j][2] -= delz*fpair;
}
if (eflag) {
if (eflag)
evdwl = -(a[itype][jtype]*exp(-b[itype][jtype]*rsq) -
offset[itype][jtype]);
evdwl *= MAX(EPSILON,latscale);
}
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,0.0,fpair,delx,dely,delz);
@ -312,7 +309,6 @@ double PairGauss::single(int i, int j, int itype, int jtype, double rsq,
r2inv = 1.0/rsq;
philj = -(a[itype][jtype]*exp(-b[itype][jtype]*rsq) - offset[itype][jtype]);
philj *= MAX(eps,latscale);
forcelj = -2.0*a[itype][jtype]*b[itype][jtype]*rsq*exp(-b[itype][jtype]*rsq);
fforce = forcelj*r2inv;