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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9257 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-01-10 15:44:14 +00:00
parent ec624ab446
commit 20150c50a8
1 changed files with 4 additions and 2 deletions
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6
src/KSPACE/pair_lj_long_coul_long.cpp
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@ -820,7 +820,9 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag)
if ((rsq = vec_dot(d, d)) >= cutsqi[typej = type[j]]) continue;
r2inv = 1.0/rsq;
if ((respa_flag = (rsq>cut_in_off_sq)&&(rsq<cut_in_on_sq))) {
frespa = 1.0; // check whether and how to compute respa corrections
respa_flag = rsq < cut_in_on_sq ? 1 : 0;
if (respa_flag && (rsq > cut_in_off_sq)) {
register double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff;
frespa = rsw*rsw*(3.0-2.0*rsw);
}
@ -900,7 +902,7 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag)
else force_lj = respa_lj = evdwl = 0.0;
fpair = (force_coul+force_lj)*r2inv;
frespa = fpair-(respa_coul+respa_lj)*r2inv;
frespa = respa_flag == 0 ? fpair : fpair-(respa_coul+respa_lj)*r2inv;
if (newton_pair || j < nlocal) {
register double *fj = f0+(j+(j<<1)), f;