ICODE-ADC/lammps
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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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src/ML-POD/fitpod_command.cpp
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@ -73,8 +73,6 @@ void FitPOD::command(int narg, char **arg)
if (coeff_file != "") podArrayCopy(desc.c, fastpodptr->coeff, fastpodptr->nCoeffAll); if (coeff_file != "") podArrayCopy(desc.c, fastpodptr->coeff, fastpodptr->nCoeffAll);
if (compute_descriptors==0) {
if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) { if (((int) envdata.data_path.size() > 1) && (desc.nClusters > 1)) {
environment_cluster_calculation(envdata); environment_cluster_calculation(envdata);
//error->all(FLERR, "stop after environment_cluster_calculation"); //error->all(FLERR, "stop after environment_cluster_calculation");
@ -88,6 +86,8 @@ void FitPOD::command(int narg, char **arg)
memory->destroy(envdata.wf); memory->destroy(envdata.wf);
} }
if (compute_descriptors==0) {
// compute POD coefficients using least-squares method // compute POD coefficients using least-squares method
if (coeff_file == "") { if (coeff_file == "") {
least_squares_fit(traindata); least_squares_fit(traindata);