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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7437 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-01-06 17:49:42 +00:00
parent bc9971341f
commit a10a777640
40 changed files with 402 additions and 134 deletions
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10
src/pair_coul_wolf.cpp
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@ -56,7 +56,7 @@ void PairCoulWolf::compute(int eflag, int vflag)
double prefactor;
double r,rexp;
int *ilist,*jlist,*numneigh,**firstneigh;
double erfcc,erfcd,v_sh,dvdrr,e_self,qisq;
double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
ecoul = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
@ -102,12 +102,8 @@ void PairCoulWolf::compute(int eflag, int vflag)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
if (j < nall) factor_coul = 1.0;
else {
factor_coul = special_coul[j/nall];
j %= nall;
}
factor_coul = special_coul[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];