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This commit is contained in:
Axel Kohlmeyer
2022-12-01 00:31:33 -05:00
parent deb4684d26
commit 05669fd7ed
3 changed files with 5 additions and 5 deletions
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2
doc/src/pair_pod.rst
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@ -29,7 +29,7 @@ the POD potential is described from :doc:`fitpod <fitpod_command>`, which is
used to fit the POD potential to *ab initio* energy and force data.
Only a single pair_coeff command is used with the *pod* style which
specifies a POD parameter file followed by a coefficient file.
specifies a POD parameter file followed by a coefficient file.
The coefficient file (``Ta_coefficients.pod``) contains coefficients for the
POD potential. The top of the coefficient file can contain any number of

4
src/ML-POD/fitpod_command.cpp
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@ -1318,10 +1318,10 @@ void FitPOD::print_analysis(datastruct data, double *outarray, double *errors)
std::string filename_errors = (data.training ? "training_errors" : "test_errors");
std::string filename_analysis = (data.training ? "training_analysis" : "test_analysis");
filename_errors = podptr->pod.filenametag + "_" + filename_errors + ".pod";
filename_analysis = podptr->pod.filenametag + "_" + filename_analysis + ".pod";
FILE *fp_errors = nullptr;
FILE *fp_analysis = nullptr;
fp_errors = fopen(filename_errors.c_str(), "w");

4
src/ML-POD/mlpod.cpp
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@ -64,7 +64,7 @@ MLPOD::MLPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff
if (coeff_file != "") read_coeff_file(coeff_file);
if (pod.snaptwojmax > 0) { InitSnap(); }
if (pod.snaptwojmax > 0) InitSnap();
}
MLPOD::~MLPOD()
@ -385,7 +385,7 @@ void MLPOD::podeigenvaluedecomposition(double *Phi, double *Lambda, double *bess
double *Q;
double *A;
double *b;
memory->create(xij, N, "pod:xij");
memory->create(S, N*ns, "pod:S");
memory->create(Q, N*ns, "pod:Q");