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comment and jnum variable

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This commit is contained in:
James Michael Goff
2025-07-10 17:48:03 -06:00
parent acfe419de2
commit f211c9dae0
1 changed files with 3 additions and 2 deletions
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5
src/ML-IAP/mliap_descriptor_ace.cpp
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@ -331,8 +331,9 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii],
data->lmp_firstneigh[ii]);
// Store descriptor gradients per ij index
for (int jj = 0; jj < data->numneighs[ii]; jj++) {
// Store descriptor gradients per ij index and access descriptor gradients
// from ace->neighbours_dB with jj index
for (int jj = 0; jj < jnum; jj++) {
for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) {
DOUBLE_TYPE fx_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 0);
DOUBLE_TYPE fy_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 1);