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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8821 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-10-01 16:43:57 +00:00
parent 9903554ef4
commit 6ae4e47456
1 changed files with 7 additions and 15 deletions
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22
src/pair_gauss.cpp
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@ -63,7 +63,7 @@ void PairGauss::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double r,rsq,r2inv,forcelj;
double r,rsq;
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
@ -109,11 +109,8 @@ void PairGauss::compute(int eflag, int vflag)
if (eflag_global && rsq < 0.5/b[itype][jtype]) occ++;
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0/rsq;
r = sqrt(rsq);
forcelj = - 2.0*a[itype][jtype]*b[itype][jtype] * rsq *
fpair = - 2.0*a[itype][jtype]*b[itype][jtype] *
exp(-b[itype][jtype]*rsq);
fpair = forcelj*r2inv;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
@ -186,7 +183,8 @@ void PairGauss::settings(int narg, char **arg)
void PairGauss::coeff(int narg, char **arg)
{
if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients");
if (narg < 4 || narg > 5)
error->all(FLERR,"Incorrect args for pair coefficients");
if (!allocated) allocate();
int ilo, ihi, jlo, jhi;
@ -313,15 +311,9 @@ double PairGauss::single(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj,
double &fforce)
{
double r2inv,forcelj,philj,r;
r = sqrt(rsq);
r2inv = 1.0/rsq;
philj = -(a[itype][jtype]*exp(-b[itype][jtype]*rsq) - offset[itype][jtype]);
forcelj = -2.0*a[itype][jtype]*b[itype][jtype]*rsq*exp(-b[itype][jtype]*rsq);
fforce = forcelj*r2inv;
double philj =
-(a[itype][jtype]*exp(-b[itype][jtype]*rsq) - offset[itype][jtype]);
fforce = -2.0*a[itype][jtype]*b[itype][jtype] * exp(-b[itype][jtype]*rsq);
return philj;
}