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compute centroid/atom/stress will use cvatom from pair styles when available

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Donatas Surblys
2019-11-11 19:16:21 +09:00
parent 3258a14923
commit 61a286a0da
1 changed files with 13 additions and 6 deletions
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19
src/compute_centroid_stress_atom.cpp
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@ -173,12 +173,19 @@ void ComputeCentroidStressAtom::compute_peratom()
// per-atom virial and per-atom centroid virial are the same for pairwise // per-atom virial and per-atom centroid virial are the same for pairwise
// many-body pair styles not yet implemented // many-body pair styles not yet implemented
if (pairflag && force->pair) { if (pairflag && force->pair) {
double **vatom = force->pair->vatom; if (force->pair->cntratmstressflag & 2) {
for (i = 0; i < npair; i++) { double **cvatom = force->pair->cvatom;
for (j = 0; j < 6; j++) for (i = 0; i < npair; i++)
stress[i][j] += vatom[i][j]; for (j = 0; j < 9; j++)
for (j = 6; j < 9; j++) stress[i][j] += cvatom[i][j];
stress[i][j] += vatom[i][j-3]; } else {
double **vatom = force->pair->vatom;
for (i = 0; i < npair; i++) {
for (j = 0; j < 6; j++)
stress[i][j] += vatom[i][j];
for (j = 6; j < 9; j++)
stress[i][j] += vatom[i][j-3];
}
} }
} }