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updated ij indexing for mliap ace

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This commit is contained in:
James Michael Goff
2025-07-10 17:04:47 -06:00
parent a2971c5e42
commit acfe419de2
1 changed files with 7 additions and 7 deletions
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14
src/ML-IAP/mliap_descriptor_ace.cpp
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@ -62,14 +62,12 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) :
delete acemlimpl->basis_set;
acemlimpl->basis_set = new ACECTildeBasisSet(ctilde_file);
nelements = acemlimpl->basis_set->nelements;
int tot_num = 0;
for (int mu = 0; mu < nelements; mu++) {
if (max_num < acemlimpl->basis_set->total_basis_size_rank1[mu] +
acemlimpl->basis_set->total_basis_size[mu]) {
max_num = acemlimpl->basis_set->total_basis_size_rank1[mu] +
acemlimpl->basis_set->total_basis_size[mu];
}
tot_num += acemlimpl->basis_set->total_basis_size_rank1[mu] +
acemlimpl->basis_set->total_basis_size[mu];
}
@ -103,7 +101,7 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) :
}
float cutmax = 0.0;
float cuti, cutj;
float cutfac = 1.0;
float cutfac = 0.5;
for (int mui = 0; mui < acemlimpl->basis_set->nelements; mui++) {
cuti = acemlimpl->basis_set->radial_functions->cut(mui, mui);
if (cuti > cutmax) cutmax = cuti;
@ -303,6 +301,7 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data)
void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
{
int ij = 0;
int max_jnum = -1;
int nei = 0;
int jtmp = 0;
@ -332,17 +331,18 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii],
data->lmp_firstneigh[ii]);
// TODO: should this loop really store with index jj and not j = jlist[jj] & NEIGHMASK;
// Store descriptor gradients per ij index
for (int jj = 0; jj < data->numneighs[ii]; 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);
DOUBLE_TYPE fz_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 2);
// Accumulate dB_k^i/dRi, dB_k^i/dRj
data->graddesc[jj][iicoeff][0] = fx_dB;
data->graddesc[jj][iicoeff][1] = fy_dB;
data->graddesc[jj][iicoeff][2] = fz_dB;
data->graddesc[ij][iicoeff][0] = fx_dB;
data->graddesc[ij][iicoeff][1] = fy_dB;
data->graddesc[ij][iicoeff][2] = fz_dB;
}
ij++;
}
}
}