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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10272 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-07-22 22:21:25 +00:00
parent fb3e1ba893
commit e3bc276ce6
1 changed files with 6 additions and 8 deletions
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14
src/pair_coul_dsf.cpp
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@ -298,11 +298,12 @@ double PairCoulDSF::single(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj,
double &fforce)
{
double r2inv,r6inv,r,erfcc,erfcd,prefactor,t;
double forcecoul,phicoul,philj;
double r2inv,r,erfcc,erfcd,prefactor,t;
double forcecoul,phicoul;
r2inv = 1.0/rsq;
double eng = 0.0;
if (rsq < cut_coulsq) {
r = sqrt(rsq);
prefactor = factor_coul * force->qqrd2e * atom->q[i]*atom->q[j]/r;
@ -312,16 +313,13 @@ double PairCoulDSF::single(int i, int j, int itype, int jtype, double rsq,
forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS*erfcd +
r*f_shift) * r;
phicoul = prefactor * (erfcc - r*e_shift - rsq*f_shift);
eng += phicoul;
} else forcecoul = 0.0;
fforce = forcecoul * r2inv;
double eng = 0.0;
if (r < cut_coulsq) {
phicoul = prefactor * (erfcc - r*e_shift - rsq*f_shift);
eng += phicoul;
}
return eng;
}