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This commit is contained in:
Axel Kohlmeyer
2018-03-16 12:28:13 -04:00
parent fc3de22c17
commit ee862d8bf5
243 changed files with 13704 additions and 13704 deletions
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34
src/pair_zbl.cpp
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@ -114,15 +114,15 @@ void PairZBL::compute(int eflag, int vflag)
jtype = type[j];
if (rsq < cut_globalsq) {
r = sqrt(rsq);
r = sqrt(rsq);
fpair = dzbldr(r, itype, jtype);
if (rsq > cut_innersq) {
t = r - cut_inner;
fswitch = t*t *
(sw1[itype][jtype] + sw2[itype][jtype]*t);
fpair += fswitch;
}
if (rsq > cut_innersq) {
t = r - cut_inner;
fswitch = t*t *
(sw1[itype][jtype] + sw2[itype][jtype]*t);
fpair += fswitch;
}
fpair *= -1.0/r;
f[i][0] += delx*fpair;
@ -136,12 +136,12 @@ void PairZBL::compute(int eflag, int vflag)
if (eflag) {
evdwl = e_zbl(r, itype, jtype);
evdwl += sw5[itype][jtype];
if (rsq > cut_innersq) {
eswitch = t*t*t *
(sw3[itype][jtype] + sw4[itype][jtype]*t);
evdwl += eswitch;
}
evdwl += sw5[itype][jtype];
if (rsq > cut_innersq) {
eswitch = t*t*t *
(sw3[itype][jtype] + sw4[itype][jtype]*t);
evdwl += eswitch;
}
}
if (evflag) ev_tally(i,j,nlocal,newton_pair,
@ -228,9 +228,9 @@ void PairZBL::coeff(int narg, char **arg)
for (int i = ilo; i <= ihi; i++) {
for (int j = MAX(jlo,i); j <= jhi; j++) {
if (i == j) {
if (z_one != z_two)
error->all(FLERR,"Incorrect args for pair coefficients");
z[i] = z_one;
if (z_one != z_two)
error->all(FLERR,"Incorrect args for pair coefficients");
z[i] = z_one;
}
setflag[i][j] = 1;
set_coeff(i, j, z_one, z_two);
@ -385,7 +385,7 @@ double PairZBL::d2zbldr2(double r, int i, int j) {
sum_pp += c4*e4*d4aij*d4aij;
double result = zzeij*(sum_pp + 2.0*sum_p*rinv +
2.0*sum*rinv*rinv)*rinv;
2.0*sum*rinv*rinv)*rinv;
return result;
}