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leave placeholder for KSpace in compute centroid/stress/atom

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This commit is contained in:
Steve Plimpton
2020-11-20 10:51:33 -07:00
parent 6d0c8e71de
commit cbde5619b0
1 changed files with 11 additions and 8 deletions
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19
src/compute_centroid_stress_atom.cpp
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@ -221,8 +221,8 @@ void ComputeCentroidStressAtom::compute_peratom()
// per-atom virial and per-atom centroid virial are the same for bonds
// bond styles are all CENTROID_SAME
// all other styles are CENTROID_AVAIL or CENTROID_NOTAVAIL
// add KSpace when it becomes supported
// angle, dihedral, improper styles are CENTROID_AVAIL or CENTROID_NOTAVAIL
// KSpace styles are all CENTROID_NOTAVAIL, placeholder CENTROID_SAME below
if (bondflag && force->bond) {
double **vatom = force->bond->vatom;
@ -255,12 +255,15 @@ void ComputeCentroidStressAtom::compute_peratom()
stress[i][j] += cvatom[i][j];
}
//if (kspaceflag && force->kspace && force->kspace->compute_flag) {
// double **vatom = force->kspace->vatom;
// for (i = 0; i < nkspace; i++)
// for (j = 0; j < 9; j++)
// stress[i][j] += cvatom[i][j];
// }
if (kspaceflag && force->kspace && force->kspace->compute_flag) {
double **vatom = force->kspace->vatom;
for (i = 0; i < nkspace; 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];
}
}
// add in per-atom contributions from relevant fixes
// skip if vatom = nullptr