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update compute descriptors

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This commit is contained in:
exapde
2024-06-21 22:08:20 -04:00
parent 2fbfa623cd
commit 353121c942
2 changed files with 14 additions and 14 deletions
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26
src/ML-POD/fitpod_command.cpp
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@ -73,21 +73,21 @@ void FitPOD::command(int narg, char **arg)
if (coeff_file != "") podArrayCopy(desc.c, fastpodptr->coeff, fastpodptr->nCoeffAll);
if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) {
environment_cluster_calculation(envdata);
//error->all(FLERR, "stop after environment_cluster_calculation");
memory->destroy(envdata.lattice);
memory->destroy(envdata.energy);
memory->destroy(envdata.stress);
memory->destroy(envdata.position);
memory->destroy(envdata.force);
memory->destroy(envdata.atomtype);
memory->destroy(envdata.we);
memory->destroy(envdata.wf);
}
if (compute_descriptors==0) {
if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) {
environment_cluster_calculation(envdata);
//error->all(FLERR, "stop after environment_cluster_calculation");
memory->destroy(envdata.lattice);
memory->destroy(envdata.energy);
memory->destroy(envdata.stress);
memory->destroy(envdata.position);
memory->destroy(envdata.force);
memory->destroy(envdata.atomtype);
memory->destroy(envdata.we);
memory->destroy(envdata.wf);
}
// compute POD coefficients using least-squares method
if (coeff_file == "") {
least_squares_fit(traindata);

2
src/ML-POD/pair_pod.cpp
View File

@ -161,7 +161,7 @@ void PairPOD::compute(int eflag, int vflag)
// // we must enforce using F dot r, since we have no energy or stress tally calls.
// vflag_fdotr = 1;
//
//
// if (peratom_warn && (vflag_atom || eflag_atom)) {
// peratom_warn = false;
// if (comm->me == 0)