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remove unused variables

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This commit is contained in:
Axel Kohlmeyer
2024-05-31 12:11:20 -04:00
parent 1d7fa4f1a8
commit 7df21a0e79
1 changed files with 0 additions and 14 deletions
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14
src/ML-IAP/mliap_descriptor_ace.cpp
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@ -136,7 +136,6 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data)
int nei = 0;
int jtmp = 0;
for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
int itmp = data->iatoms[iitmp];
jtmp = data->numneighs[iitmp];
nei = nei + jtmp;
if (jtmp > max_jnum) { max_jnum = jtmp; }
@ -144,7 +143,6 @@ void MLIAPDescriptorACE::compute_descriptors(class MLIAPData *data)
for (int ii = 0; ii < data->nlistatoms; ii++) {
const int i = data->iatoms[ii];
const int ielemx = data->ielems[ii];
const int jnum = data->numneighs[ii];
delete acemlimpl->ace;
@ -184,7 +182,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
int nei = 0;
int jtmp = 0;
for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
int itmp = data->iatoms[iitmp];
jtmp = data->numneighs[iitmp];
nei = nei + jtmp;
if (jtmp > max_jnum) { max_jnum = jtmp; }
@ -193,7 +190,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
// BEGIN force loop
for (int ii = 0; ii < data->nlistatoms; ii++) {
const int i = data->iatoms[ii];
const int ielem = data->ielems[ii];
delete acemlimpl->ace;
acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set);
acemlimpl->ace->compute_projections = 1;
@ -268,7 +264,6 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data)
int nei = 0;
int jtmp = 0;
for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
int itmp = data->iatoms[iitmp];
jtmp = data->numneighs[iitmp];
nei = nei + jtmp;
if (jtmp > max_jnum) { max_jnum = jtmp; }
@ -276,7 +271,6 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data)
for (int ii = 0; ii < data->nlistatoms; ii++) {
const int i = data->iatoms[ii];
const int ielem = data->ielems[ii];
delete acemlimpl->ace;
acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set);
acemlimpl->ace->compute_projections = 1;
@ -327,14 +321,12 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
int nei = 0;
int jtmp = 0;
for (int iitmp = 0; iitmp < data->nlistatoms; iitmp++) {
int itmp = data->iatoms[iitmp];
jtmp = data->numneighs[iitmp];
nei = nei + jtmp;
if (jtmp > max_jnum) { max_jnum = jtmp; }
}
for (int ii = 0; ii < data->nlistatoms; ii++) {
const int i = data->iatoms[ii];
const int ielem = data->ielems[ii];
delete acemlimpl->ace;
acemlimpl->ace = new ACECTildeEvaluator(*acemlimpl->basis_set);
acemlimpl->ace->compute_projections = 1;
@ -349,7 +341,6 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
}
}
const int *const jlist = data->lmp_firstneigh[ii];
const int jnum = data->numneighs[ii];
acemlimpl->ace->resize_neighbours_cache(jnum);
acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii],
@ -363,11 +354,6 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
ij = ij0;
for (int jj = 0; jj < data->numneighs[ii]; jj++) {
const int jt = data->jatoms[ij];
const int j = jlist[jj];
int yoffset = ndescriptors;
int zoffset = ndescriptors * 2;
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);