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correct indexing when filling lmp_firstneigh array

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Axel Kohlmeyer
2024-09-14 02:25:03 -04:00
parent 89d3c0b0a6
commit eb2b5aa0ac
1 changed files with 2 additions and 1 deletions
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3
src/ML-IAP/mliap_data.cpp
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@ -185,7 +185,6 @@ void MLIAPData::generate_neighdata(NeighList *list_in, int eflag_in, int vflag_i
int jtype = type[j];
const int jelem = map[jtype];
lmp_firstneigh[ii][jj] = firstneigh[i][jj];
if (rsq < descriptor->cutsq[ielem][jelem]) {
pair_i[ij] = i;
jatoms[ij] = j;
@ -193,6 +192,7 @@ void MLIAPData::generate_neighdata(NeighList *list_in, int eflag_in, int vflag_i
rij[ij][0] = delx;
rij[ij][1] = dely;
rij[ij][2] = delz;
lmp_firstneigh[ii][ninside] = firstneigh[i][jj];
ij++;
ninside++;
}
@ -228,6 +228,7 @@ void MLIAPData::grow_neigharrays()
memory->grow(ielems, natomneigh, "MLIAPData:ielems");
memory->grow(itypes, natomneigh, "MLIAPData:itypes");
memory->grow(numneighs, natomneigh, "MLIAPData:numneighs");
memory->grow(lmp_firstneigh, natomneigh, nneigh_max, "MLIAPData:lmp_firstneigh");
natomneigh_max = natomneigh;
}