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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1272 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-01-02 19:24:46 +00:00
parent 428ca84042
commit b2e9f7dc10
145 changed files with 2801 additions and 2615 deletions
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15
src/pair_coul_cut.cpp
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@ -285,20 +285,17 @@ void PairCoulCut::read_restart_settings(FILE *fp)
/* ---------------------------------------------------------------------- */
void PairCoulCut::single(int i, int j, int itype, int jtype,
double rsq, double factor_coul, double factor_lj,
int eflag, One &one)
double PairCoulCut::single(int i, int j, int itype, int jtype,
double rsq, double factor_coul, double factor_lj,
double &fforce)
{
double r2inv,rinv,forcecoul,phicoul;
r2inv = 1.0/rsq;
rinv = sqrt(r2inv);
forcecoul = force->qqrd2e * atom->q[i]*atom->q[j]*rinv;
one.fforce = factor_coul*forcecoul * r2inv;
fforce = factor_coul*forcecoul * r2inv;
if (eflag) {
phicoul = force->qqrd2e * atom->q[i]*atom->q[j]*rinv;
one.eng_coul = factor_coul*phicoul;
one.eng_vdwl = 0.0;
}
phicoul = force->qqrd2e * atom->q[i]*atom->q[j]*rinv;
return factor_coul*phicoul;
}