diff --git a/src/ML-RANN/pair_rann.cpp b/src/ML-RANN/pair_rann.cpp index 3f3e95282c..d20a750ff8 100644 --- a/src/ML-RANN/pair_rann.cpp +++ b/src/ML-RANN/pair_rann.cpp @@ -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]; } diff --git a/src/ML-RANN/pair_rann.h b/src/ML-RANN/pair_rann.h index 15724575fa..bd16187a13 100644 --- a/src/ML-RANN/pair_rann.h +++ b/src/ML-RANN/pair_rann.h @@ -158,9 +158,9 @@ class PairRANN : public Pair { void read_mass(const std::vector &, const std::vector &, 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);