ICODE-ADC/lammps
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More cosmetic changes

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This commit is contained in:
rohskopf
2022-07-08 13:24:26 -06:00
parent 45a02e5239
commit e7f11a82ac
1 changed files with 4 additions and 9 deletions
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13
src/ML-SNAP/compute_snap.cpp
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@ -205,7 +205,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
ndims_force = 3;
ndims_virial = 6;
yoffset = nvalues;
zoffset = 2 * nvalues;
zoffset = 2*nvalues;
natoms = atom->natoms;
bik_rows = 1;
if (bikflag) bik_rows = natoms;
@ -236,13 +236,13 @@ ComputeSnap::~ComputeSnap()
memory->destroy(wjelem);
memory->destroy(cutsq);
delete snaptr;
if (chemflag) memory->destroy(map);
if (switchinnerflag) {
memory->destroy(sinnerelem);
memory->destroy(dinnerelem);
}
}
/* ---------------------------------------------------------------------- */
@ -304,7 +304,6 @@ void ComputeSnap::init_list(int /*id*/, NeighList *ptr)
void ComputeSnap::compute_array()
{
int ntotal = atom->nlocal + atom->nghost;
invoked_array = update->ntimestep;
@ -345,9 +344,7 @@ void ComputeSnap::compute_array()
double** const x = atom->x;
const int* const mask = atom->mask;
int ninside;
int numneigh_sum = 0;
int dgrad_row_indx;
for (int ii = 0; ii < inum; ii++) {
int irow = 0;
if (bikflag) irow = atom->tag[ilist[ii] & NEIGHMASK]-1;
@ -407,7 +404,7 @@ void ComputeSnap::compute_array()
// assign quantities in snaptr
ninside=0;
int ninside=0;
for (int jj = 0; jj < jnum; jj++) {
int j = jlist[jj];
j &= NEIGHMASK;
@ -563,7 +560,6 @@ void ComputeSnap::compute_array()
int k = 3;
for (int icoeff = 0; icoeff < ncoeff; icoeff++)
snap[irow][k++] += snaptr->blist[icoeff];
numneigh_sum += ninside;
}
}
} // for (int ii = 0; ii < inum; ii++) {
@ -571,7 +567,6 @@ void ComputeSnap::compute_array()
// accumulate bispectrum force contributions to global array
if (!dgradflag) {
for (int itype = 0; itype < atom->ntypes; itype++) {
const int typeoffset_local = ndims_peratom*nvalues*itype;
const int typeoffset_global = nvalues*itype;