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compatibility with new lammps-user-pace library and cleanup

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This commit is contained in:
James Michael Goff
2023-09-19 17:24:15 -06:00
parent f9cc60cfd5
commit db4f55b76f
11 changed files with 46 additions and 117 deletions
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33
src/ML-PACE/compute_pace.cpp
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@ -77,6 +77,7 @@ ComputePACE::ComputePACE(LAMMPS *lmp, int narg, char **arg) :
//read in file with CG coefficients or c_tilde coefficients
auto potential_file_name = utils::get_potential_file_path(arg[3]);
delete acecimpl -> basis_set;
acecimpl -> basis_set = new ACECTildeBasisSet(potential_file_name);
double cut = acecimpl -> basis_set->cutoffmax;
cutmax = acecimpl -> basis_set->cutoffmax;
@ -138,6 +139,7 @@ ComputePACE::ComputePACE(LAMMPS *lmp, int narg, char **arg) :
ComputePACE::~ComputePACE()
{
delete acecimpl;
memory->destroy(pace);
memory->destroy(paceall);
memory->destroy(cutsq);
@ -244,10 +246,6 @@ void ComputePACE::compute_array()
NS_TYPE *ns;
LS_TYPE *ls;
int n_r1, n_rp = 0;
n_r1 = acecimpl -> basis_set->total_basis_size_rank1[0];
n_rp = acecimpl -> basis_set->total_basis_size[0];
const int inum = list->inum;
const int* const ilist = list->ilist;
const int* const numneigh = list->numneigh;
@ -285,15 +283,18 @@ void ComputePACE::compute_array()
const int typeoffset_local = ndims_peratom*nvalues*(itype-1);
const int typeoffset_global = nvalues*(itype-1);
delete acecimpl -> ace;
acecimpl -> ace = new ACECTildeEvaluator(*acecimpl -> basis_set);
acecimpl -> ace->compute_projections = 1;
acecimpl -> ace->compute_b_grad = 1;
int n_r1, n_rp = 0;
n_r1 = basis_set->total_basis_size_rank1[0];
n_rp = basis_set->total_basis_size[0];
n_r1 = acecimpl -> basis_set->total_basis_size_rank1[0];
n_rp = acecimpl -> basis_set->total_basis_size[0];
int ncoeff = n_r1 + n_rp;
acecimpl -> ace->element_type_mapping.init(ntypes+1);
for (int ik = 1; ik <= ntypes; ik++) {
for(int mu = 0; mu < basis_set->nelements; mu++){
for(int mu = 0; mu < acecimpl -> basis_set ->nelements; mu++){
if (mu != -1) {
if (mu == ik - 1) {
map[ik] = mu;
@ -336,7 +337,7 @@ void ComputePACE::compute_array()
// resize the neighbor cache after setting the basis
acecimpl -> ace->resize_neighbours_cache(max_jnum);
acecimpl -> ace->compute_atom(i, atom->x, atom->type, list->numneigh[i], list->firstneigh[i]);
Array1D<DOUBLE_TYPE> Bs =ace->B_all;
Array1D<DOUBLE_TYPE> Bs = acecimpl -> ace -> projections;
for (int jj = 0; jj < jnum; jj++) {
const int j = jlist[jj];
@ -345,14 +346,13 @@ void ComputePACE::compute_array()
double *pacedi = pace_peratom[i]+typeoffset_local;
double *pacedj = pace_peratom[j]+typeoffset_local;
Array3D<DOUBLE_TYPE> fs = acecimpl -> ace->neighbours_dB;
//force array in (func_ind,neighbour_ind,xyz_ind) format
// dimension: (n_descriptors,max_jnum,3)
//example to access entries for neighbour jj after running compute_atom for atom i:
for (int func_ind =0; func_ind < n_r1 + n_rp; func_ind++){
DOUBLE_TYPE fx_dB = fs(func_ind,jj,0);
DOUBLE_TYPE fy_dB = fs(func_ind,jj,1);
DOUBLE_TYPE fz_dB = fs(func_ind,jj,2);
DOUBLE_TYPE fx_dB = acecimpl -> ace -> neighbours_dB(func_ind,jj,0);
DOUBLE_TYPE fy_dB = acecimpl -> ace -> neighbours_dB(func_ind,jj,1);
DOUBLE_TYPE fz_dB = acecimpl -> ace -> neighbours_dB(func_ind,jj,2);
pacedi[func_ind] += fx_dB;
pacedi[func_ind+yoffset] += fy_dB;
pacedi[func_ind+zoffset] += fz_dB;
@ -362,15 +362,14 @@ void ComputePACE::compute_array()
}
} else {
//printf("inside dBi/dRj logical : ncoeff = %d \n", ncoeff);
Array3D<DOUBLE_TYPE> fs = acecimpl -> ace->neighbours_dB;
for (int iicoeff = 0; iicoeff < ncoeff; iicoeff++) {
// add to pace array for this proc
//printf("inside dBi/dRj loop\n");
// dBi/dRj
DOUBLE_TYPE fx_dB = fs(iicoeff,jj,0);
DOUBLE_TYPE fy_dB = fs(iicoeff,jj,1);
DOUBLE_TYPE fz_dB = fs(iicoeff,jj,2);
DOUBLE_TYPE fx_dB = acecimpl -> ace -> neighbours_dB(iicoeff,jj,0);
DOUBLE_TYPE fy_dB = acecimpl -> ace -> neighbours_dB(iicoeff,jj,1);
DOUBLE_TYPE fz_dB = acecimpl -> ace -> neighbours_dB(iicoeff,jj,2);
pace[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][iicoeff+3] -= fx_dB;
pace[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][iicoeff+3] -= fy_dB;
pace[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][iicoeff+3] -= fz_dB;
@ -395,10 +394,8 @@ void ComputePACE::compute_array()
pace[irow][k++] += Bs(icoeff);
}
}
delete acecimpl -> ace;
} //group bit
} // for ii loop
delete acecimpl -> basis_set;
// accumulate force contributions to global array
if (!dgradflag){
for (int itype = 0; itype < atom->ntypes; itype++) {