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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6868 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-08-31 16:04:36 +00:00
parent f9b08962bd
commit dc6ff70f91
1 changed files with 11 additions and 11 deletions
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22
src/pair_yukawa.cpp
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@ -50,11 +50,11 @@ PairYukawa::~PairYukawa()
void PairYukawa::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
double rsq,r2inv,r,rinv,screening,forceyukawa,factor_coul;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,r2inv,r,rinv,screening,forceyukawa,factor;
int *ilist,*jlist,*numneigh,**firstneigh;
ecoul = 0.0;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
@ -62,7 +62,7 @@ void PairYukawa::compute(int eflag, int vflag)
double **f = atom->f;
int *type = atom->type;
int nlocal = atom->nlocal;
double *special_coul = force->special_coul;
double *special_lj = force->special_lj;
int newton_pair = force->newton_pair;
inum = list->inum;
@ -83,7 +83,7 @@ void PairYukawa::compute(int eflag, int vflag)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_coul = special_coul[sbmask(j)];
factor = special_lj[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
@ -99,7 +99,7 @@ void PairYukawa::compute(int eflag, int vflag)
screening = exp(-kappa*r);
forceyukawa = a[itype][jtype] * screening * (kappa + rinv);
fpair = factor_coul*forceyukawa * r2inv;
fpair = factor*forceyukawa * r2inv;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
@ -111,12 +111,12 @@ void PairYukawa::compute(int eflag, int vflag)
}
if (eflag) {
ecoul = a[itype][jtype] * screening * rinv - offset[itype][jtype];
ecoul *= factor_coul;
evdwl = a[itype][jtype] * screening * rinv - offset[itype][jtype];
evdwl *= factor;
}
if (evflag) ev_tally(i,j,nlocal,newton_pair,
0.0,ecoul,fpair,delx,dely,delz);
evdwl,0.0,fpair,delx,dely,delz);
}
}
}
@ -309,8 +309,8 @@ double PairYukawa::single(int i, int j, int itype, int jtype, double rsq,
rinv = 1.0/r;
screening = exp(-kappa*r);
forceyukawa = a[itype][jtype] * screening * (kappa + rinv);
fforce = factor_coul*forceyukawa * r2inv;
fforce = factor_lj*forceyukawa * r2inv;
phi = a[itype][jtype] * screening * rinv - offset[itype][jtype];
return factor_coul*phi;
return factor_lj*phi;
}