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lammps
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This commit is contained in:
Axel Kohlmeyer 2022-11-30 20:33:17 -05:00
parent cadffe7e8b
commit d377a79f83
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GPG Key ID: D9B44E93BF0C375A
2 changed files with 9 additions and 8 deletions
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16
src/ML-POD/mlpod.cpp
View File

@ -63,7 +63,6 @@ MLPOD::MLPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff
MLPOD::~MLPOD()
{
// deallocate pod arrays
memory->destroy(pod.pbc);
@ -505,7 +504,7 @@ void MLPOD::read_pod(const std::string &pod_file)
if (keywd == "species") {
pod.nelements = words.size()-1;
for (int ielem = 1; ielem <= pod.nelements; ielem++){
for (int ielem = 1; ielem <= pod.nelements; ielem++) {
pod.species.push_back(words[ielem]);
}
@ -513,7 +512,7 @@ void MLPOD::read_pod(const std::string &pod_file)
if (keywd == "filename_tag") pod.filenametag = words[1];
if (keywd == "pbc"){
if (keywd == "pbc") {
if (words.size() != 4)
error->one(FLERR,"Improper POD file.", utils::getsyserror());
pod.pbc[0] = utils::inumeric(FLERR,words[1],false,lmp);
@ -591,15 +590,15 @@ void MLPOD::read_pod(const std::string &pod_file)
// allocate memory for eigenvectors and eigenvalues
if (pod.ns2 > 0){
if (pod.ns2 > 0) {
memory->create(pod.Phi2, pod.ns2*pod.ns2, "pod:pod_Phi2");
memory->create(pod.Lambda2, pod.ns2, "pod:pod_Lambda2");
}
if (pod.ns3 > 0){
if (pod.ns3 > 0) {
memory->create(pod.Phi3, pod.ns3*pod.ns3, "pod:pod_Phi3");
memory->create(pod.Lambda3, pod.ns3, "pod:pod_Lambda3");
}
if (pod.ns4 > 0){
if (pod.ns4 > 0) {
memory->create(pod.Phi4, pod.ns4*pod.ns4, "pod:pod_Phi4");
memory->create(pod.Lambda4, pod.ns4, "pod:pod_Lambda4");
}
@ -724,12 +723,13 @@ void MLPOD::read_pod(const std::string &pod_file)
memory->create(pod.elemindex, nelements*nelements, "pod:pod_elemindex");
int k = 1;
for (int i=0; i < nelements; i++)
for (int i=0; i < nelements; i++) {
for (int j=i; j < nelements; j++) {
pod.elemindex[i + nelements*j] = k;
pod.elemindex[j + nelements*i] = k;
k += 1;
}
}
if (comm->me == 0) {
utils::logmesg(lmp, "**************** Begin of POD Potentials ****************\n");
@ -766,7 +766,7 @@ void MLPOD::read_coeff_file(const std::string &coeff_file)
std::string coefffilename = coeff_file;
FILE *fpcoeff;
if (comm->me == 0){
if (comm->me == 0) {
fpcoeff = utils::open_potential(coefffilename,lmp,nullptr);
if (fpcoeff == nullptr)

1
src/ML-POD/mlpod.h
View File

@ -156,6 +156,7 @@ class MLPOD : protected Pointers {
struct podstruct {
podstruct();
std::vector<std::string> species;
std::string filenametag;
int twobody[3];