diff --git a/doc/src/pair_pod.rst b/doc/src/pair_pod.rst index b9dfb9ec59..0aa6250dab 100644 --- a/doc/src/pair_pod.rst +++ b/doc/src/pair_pod.rst @@ -29,7 +29,7 @@ the POD potential is described from :doc:`fitpod `, 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 diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index e225f70d0b..44f084940c 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -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"); diff --git a/src/ML-POD/mlpod.cpp b/src/ML-POD/mlpod.cpp index 335392eb28..03f1dba189 100644 --- a/src/ML-POD/mlpod.cpp +++ b/src/ML-POD/mlpod.cpp @@ -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");