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Removed unused functions.

This commit is contained in:
DallasTrinkle 2017-05-04 13:16:46 -05:00
parent ffdc8b556d
commit 754b40cb31
1 changed files with 0 additions and 72 deletions
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72
src/USER-MISC/pair_meam_spline.cpp
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@ -327,78 +327,6 @@ void PairMEAMSpline::compute(int eflag, int vflag)
}
double PairMEAMSpline::pair_density(int i)
{
double rho_value = 0;
MEAM2Body* nextTwoBodyInfo = twoBodyInfo;
double** const x = atom->x;
for(int jj = 0; jj < listfull->numneigh[i]; jj++) {
int j = listfull->firstneigh[i][jj];
j &= NEIGHMASK;
double jdelx = x[j][0] - x[i][0];
double jdely = x[j][1] - x[i][1];
double jdelz = x[j][2] - x[i][2];
double rij_sq = jdelx*jdelx + jdely*jdely + jdelz*jdelz;
double rij = sqrt(rij_sq);
if(rij_sq < cutoff*cutoff) {
double rij = sqrt(rij_sq);
rho_value += rhos[i_to_potl(j)].eval(rij);
}
}
return rho_value;
}
double PairMEAMSpline::three_body_density(int i)
{
double rho_value = 0;
int numBonds=0;
double** const x = atom->x;
MEAM2Body* nextTwoBodyInfo = twoBodyInfo;
for(int jj = 0; jj < listfull->numneigh[i]; jj++) {
int j = listfull->firstneigh[i][jj];
j &= NEIGHMASK;
double jdelx = x[j][0] - x[i][0];
double jdely = x[j][1] - x[i][1];
double jdelz = x[j][2] - x[i][2];
double rij_sq = jdelx*jdelx + jdely*jdely + jdelz*jdelz;
if(rij_sq < cutoff*cutoff) {
double rij = sqrt(rij_sq);
double partial_sum = 0;
nextTwoBodyInfo->tag = j;
nextTwoBodyInfo->r = rij;
nextTwoBodyInfo->f = fs[i_to_potl(j)].eval(rij, nextTwoBodyInfo->fprime);
nextTwoBodyInfo->del[0] = jdelx / rij;
nextTwoBodyInfo->del[1] = jdely / rij;
nextTwoBodyInfo->del[2] = jdelz / rij;
for(int kk = 0; kk < numBonds; kk++) {
const MEAM2Body& bondk = twoBodyInfo[kk];
double cos_theta = (nextTwoBodyInfo->del[0]*bondk.del[0] +
nextTwoBodyInfo->del[1]*bondk.del[1] +
nextTwoBodyInfo->del[2]*bondk.del[2]);
partial_sum += bondk.f * gs[ij_to_potl(j,bondk.tag)].eval(cos_theta);
}
rho_value += nextTwoBodyInfo->f * partial_sum;
numBonds++;
nextTwoBodyInfo++;
}
}
return rho_value;
}
/* ----------------------------------------------------------------------
helper functions to map atom types to potential array indices
------------------------------------------------------------------------- */