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cleaned up headers and used PIMPL namespace instead, fixed whitespace, fixed homepage

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This commit is contained in:
James Michael Goff
2023-08-24 17:08:31 -06:00
parent d54fb3eb47
commit 1b86d647de
2 changed files with 38 additions and 28 deletions
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58
src/ML-PACE/compute_pace.cpp
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@ -2,7 +2,7 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
LAMMPS Development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
@ -30,13 +30,25 @@
#include "memory.h"
#include "error.h"
namespace LAMMPS_NS {
struct ACECimpl {
ACECimpl() : basis_set(nullptr), ace(nullptr) {}
~ACECimpl()
{
delete basis_set;
delete ace;
}
ACECTildeBasisSet *basis_set;
ACECTildeEvaluator *ace;
};
}
using namespace LAMMPS_NS;
enum{SCALAR,VECTOR,ARRAY};
ComputePACE::ComputePACE(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), pace(nullptr),
paceall(nullptr), pace_peratom(nullptr),
basis_set(nullptr), ace(nullptr), map(nullptr), cg(nullptr)
paceall(nullptr), pace_peratom(nullptr), map(nullptr), cg(nullptr)
{
array_flag = 1;
extarray = 0;
@ -46,6 +58,7 @@ ComputePACE::ComputePACE(LAMMPS *lmp, int narg, char **arg) :
int ntypes = atom->ntypes;
int nargmin = 4;
acecimpl = new ACECimpl;
if (narg < nargmin) error->all(FLERR,"Illegal compute pace command");
bikflag = utils::inumeric(FLERR, arg[4], false, lmp);
@ -63,9 +76,10 @@ ComputePACE::ComputePACE(LAMMPS *lmp, int narg, char **arg) :
*/
//read in file with CG coefficients or c_tilde coefficients
basis_set = new ACECTildeBasisSet(arg[3]);
double cut = basis_set->cutoffmax;
cutmax = basis_set->cutoffmax;
auto potential_file_name = utils::get_potential_file_path(arg[3]);
acecimpl -> basis_set = new ACECTildeBasisSet(potential_file_name);
double cut = acecimpl -> basis_set->cutoffmax;
cutmax = acecimpl -> basis_set->cutoffmax;
double cuti;
double radelemall = 0.5;
/*
@ -87,8 +101,8 @@ ComputePACE::ComputePACE(LAMMPS *lmp, int narg, char **arg) :
*/
//# of rank 1, rank > 1 functions
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;
//int nvalues = ncoeff;
@ -229,10 +243,10 @@ void ComputePACE::compute_array()
SPECIES_TYPE *mus;
NS_TYPE *ns;
LS_TYPE *ls;
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];
const int inum = list->inum;
const int* const ilist = list->ilist;
@ -271,21 +285,21 @@ void ComputePACE::compute_array()
const int typeoffset_local = ndims_peratom*nvalues*(itype-1);
const int typeoffset_global = nvalues*(itype-1);
ace = new ACECTildeEvaluator(*basis_set);
acecimpl -> ace = new ACECTildeEvaluator(*acecimpl -> basis_set);
int n_r1, n_rp = 0;
n_r1 = basis_set->total_basis_size_rank1[0];
n_rp = basis_set->total_basis_size[0];
int ncoeff = n_r1 + n_rp;
ace->element_type_mapping.init(ntypes+1);
acecimpl -> ace->element_type_mapping.init(ntypes+1);
for (int ik = 1; ik <= ntypes; ik++) {
for(int mu = 0; mu < basis_set->nelements; mu++){
if (mu != -1) {
if (mu == ik - 1) {
map[ik] = mu;
ace->element_type_mapping(ik) = mu;
acecimpl -> ace->element_type_mapping(ik) = mu;
}
}
}
}
}
@ -320,18 +334,18 @@ void ComputePACE::compute_array()
}
// resize the neighbor cache after setting the basis
ace->resize_neighbours_cache(max_jnum);
ace->compute_atom(i, atom->x, atom->type, list->numneigh[i], list->firstneigh[i]);
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;
for (int jj = 0; jj < jnum; jj++) {
const int j = jlist[jj];
//replace mapping of jj to j
if (!dgradflag) {
if (!dgradflag) {
double *pacedi = pace_peratom[i]+typeoffset_local;
double *pacedj = pace_peratom[j]+typeoffset_local;
Array3D<DOUBLE_TYPE> fs = ace->neighbours_dB;
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:
@ -348,7 +362,7 @@ void ComputePACE::compute_array()
}
} else {
//printf("inside dBi/dRj logical : ncoeff = %d \n", ncoeff);
Array3D<DOUBLE_TYPE> fs = ace->neighbours_dB;
Array3D<DOUBLE_TYPE> fs = acecimpl -> ace->neighbours_dB;
for (int iicoeff = 0; iicoeff < ncoeff; iicoeff++) {
// add to pace array for this proc
@ -381,10 +395,10 @@ void ComputePACE::compute_array()
pace[irow][k++] += Bs(icoeff);
}
}
delete ace;
delete acecimpl -> ace;
} //group bit
} // for ii loop
delete basis_set;
delete acecimpl -> basis_set;
// accumulate force contributions to global array
if (!dgradflag){
for (int itype = 0; itype < atom->ntypes; itype++) {