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energy is not an array

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This commit is contained in:
Axel Kohlmeyer
2022-08-05 07:21:35 -04:00
parent 3755ec7e35
commit 62cfde2ed2
2 changed files with 8 additions and 8 deletions
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12
src/ML-RANN/pair_rann.cpp
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@ -897,9 +897,9 @@ void PairRANN::compute(int eflag, int vflag)
}
//run fingerprints through network
if (dospin) {
propagateforwardspin(&energy,force,fm,ii,jnum);
propagateforwardspin(energy,force,fm,ii,jnum);
} else {
propagateforward(&energy,force,ii,jnum);
propagateforward(energy,force,ii,jnum);
}
}
if (vflag_fdotr) virial_fdotr_compute();
@ -1071,7 +1071,7 @@ void PairRANN::screening(int ii,int sid,int jnum)
//Called by getproperties. Propagate features and dfeatures through network. Updates force and energy
void PairRANN::propagateforward(double *energy,double **force,int ii,int jnum) {
void PairRANN::propagateforward(double &energy,double **force,int ii,int jnum) {
int i,j,k,jj,j1,itype,i1;
int *ilist;
ilist = listfull->ilist;
@ -1097,7 +1097,7 @@ void PairRANN::propagateforward(double *energy,double **force,int ii,int jnum) {
dsum1 = activation[itype][i]->dactivation_function(sum[j]);
sum[j] = activation[itype][i]->activation_function(sum[j]);
if (i==L-1) {
energy[j] = sum[j];
energy = sum[j];
if (eflag_atom) eatom[i1]=sum[j];
if (eflag_global) eng_vdwl +=sum[j];
}
@ -1148,7 +1148,7 @@ void PairRANN::propagateforward(double *energy,double **force,int ii,int jnum) {
}
//Called by getproperties. Propagate features and dfeatures through network. Updates force and energy
void PairRANN::propagateforwardspin(double * energy,double **force,double **fm,int ii,int jnum) {
void PairRANN::propagateforwardspin(double &energy,double **force,double **fm,int ii,int jnum) {
int i,j,k,jj,j1,itype,i1;
int *ilist;
ilist = listfull->ilist;
@ -1174,7 +1174,7 @@ void PairRANN::propagateforwardspin(double * energy,double **force,double **fm,i
dsum1 = activation[itype][i]->dactivation_function(sum[j]);
sum[j] = activation[itype][i]->activation_function(sum[j]);
if (i==L-1) {
energy[j] = sum[j];
energy = sum[j];
if (eflag_atom) eatom[i1]=sum[j];
if (eflag_global) eng_vdwl +=sum[j];
}

4
src/ML-RANN/pair_rann.h
View File

@ -158,9 +158,9 @@ class PairRANN : public Pair {
void read_mass(const std::vector<std::string> &, const std::vector<std::string> &, const char *,
int);
bool check_potential(); //after finishing reading potential file
void propagateforward(double *, double **, int,
void propagateforward(double &, double **, int,
int); //called by compute to get force and energy
void propagateforwardspin(double *, double **, double **, int,
void propagateforwardspin(double &, double **, double **, int,
int); //called by compute to get force and energy
void screening(int, int, int);
void cull_neighbor_list(int *, int, int);