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rename confusing "natoms" variable. align with pair style pace.

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This commit is contained in:
Axel Kohlmeyer
2022-07-09 02:01:09 -04:00
parent 70d8146b69
commit 81e5560682
2 changed files with 9 additions and 14 deletions
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21
src/ML-PACE/pair_pace_extrapolation.cpp
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@ -22,6 +22,7 @@ Copyright 2022 Yury Lysogorskiy^1, Anton Bochkarev^1, Matous Mrovec^1, Ralf Drau
//
#include "pair_pace_extrapolation.h"
#include "atom.h"
#include "comm.h"
#include "dump_custom.h"
@ -65,13 +66,7 @@ struct ACEALImpl {
using namespace LAMMPS_NS;
using namespace MathConst;
#define MAXLINE 1024
#define DELTA 4
//added YL
int elements_num_pace_al = 104;
char const *const elements_pace_al[104] = {
static char const *const elements_pace_al[] = {
"X", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si",
"P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu",
"Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru",
@ -79,6 +74,7 @@ char const *const elements_pace_al[104] = {
"Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W",
"Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac",
"Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr"};
static constexpr int elements_num_pace_al = sizeof(elements_pace_al) / sizeof(const char *);
int AtomicNumberByName_pace_al(char *elname)
{
@ -95,7 +91,7 @@ PairPACEExtrapolation::PairPACEExtrapolation(LAMMPS *lmp) : Pair(lmp)
one_coeff = 1;
manybody_flag = 1;
natoms = 0;
nmax = 0;
aceimpl = new ACEALImpl;
scale = nullptr;
@ -164,10 +160,10 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
if (inum != nlocal) { error->all(FLERR, "inum: {} nlocal: {} are different", inum, nlocal); }
//grow extrapolation_grade_gamma array, that store per-atom extrapolation grades
if (atom->nlocal > natoms) {
if (atom->nlocal > nmax) {
memory->destroy(extrapolation_grade_gamma);
natoms = atom->nlocal;
memory->create(extrapolation_grade_gamma, natoms, "pace/atom:gamma");
nmax = atom->nlocal;
memory->create(extrapolation_grade_gamma, nmax, "pace/atom:gamma");
}
//determine the maximum number of neighbours
@ -213,8 +209,7 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
else
aceimpl->rec_ace->compute_atom(i, x, type, jnum, jlist);
} catch (std::exception &e) {
error->all(FLERR, e.what());
exit(EXIT_FAILURE);
error->one(FLERR, e.what());
}
// 'compute_atom' will update the `ace->e_atom` and `ace->neighbours_forces(jj, alpha)` arrays and max_gamma_grade