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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11617 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-03-10 15:56:49 +00:00
parent 3d6ac732ad
commit 5e1d34a23d
32 changed files with 66 additions and 101 deletions
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14
src/pair_coul_wolf.cpp
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@ -53,11 +53,11 @@ PairCoulWolf::~PairCoulWolf()
void PairCoulWolf::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
int i,j,ii,jj,inum,jnum;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
double rsq,forcecoul,factor_coul;
double prefactor;
double r,rexp;
double r;
int *ilist,*jlist,*numneigh,**firstneigh;
double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
@ -68,9 +68,7 @@ void PairCoulWolf::compute(int eflag, int vflag)
double **x = atom->x;
double **f = atom->f;
double *q = atom->q;
int *type = atom->type;
int nlocal = atom->nlocal;
int nall = nlocal + atom->nghost;
double *special_coul = force->special_coul;
int newton_pair = force->newton_pair;
double qqrd2e = force->qqrd2e;
@ -95,7 +93,6 @@ void PairCoulWolf::compute(int eflag, int vflag)
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
@ -112,7 +109,6 @@ void PairCoulWolf::compute(int eflag, int vflag)
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (rsq < cut_coulsq) {
r = sqrt(rsq);
@ -214,7 +210,7 @@ void PairCoulWolf::init_style()
if (!atom->q_flag)
error->all(FLERR,"Pair coul/wolf requires atom attribute q");
int irequest = neighbor->request(this);
neighbor->request(this);
cut_coulsq = cut_coul*cut_coul;
}
@ -298,8 +294,8 @@ double PairCoulWolf::single(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj,
double &fforce)
{
double r6inv,r,prefactor,rexp;
double forcecoul,forceborn,phicoul;
double r,prefactor;
double forcecoul,phicoul;
double e_shift,f_shift,dvdrr,erfcc,erfcd;
e_shift = erfc(alf*cut_coul) / cut_coul;