tx258/lammps-gran-kokkos
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simplify, apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2022-06-01 22:08:35 -04:00
parent 866391e830
commit e36620059d
1 changed files with 4 additions and 5 deletions
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9
src/ML-PACE/pair_pace.cpp
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@ -272,7 +272,7 @@ void PairPACE::settings(int narg, char **arg)
recursive = false;
iarg += 1;
} else if (strcmp(arg[iarg], "chunksize") == 0) {
chunksize = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
chunksize = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2;
} else
error->all(FLERR, "Illegal pair_style command");
@ -328,8 +328,7 @@ void PairPACE::coeff(int narg, char **arg)
const int n = atom->ntypes;
for (int i = 1; i <= n; i++) {
SPECIES_TYPE mu = -1;
char *elemname = arg[2+i];
char *elemname = arg[2 + i];
if (strcmp(elemname, "NULL") == 0) {
aceimpl->ace->element_type_mapping(i) = 0;
map[i] = -1;
@ -337,7 +336,7 @@ void PairPACE::coeff(int narg, char **arg)
} else {
int atomic_number = AtomicNumberByName_pace(elemname);
if (atomic_number == -1) error->all(FLERR, "'{}' is not a valid element\n", elemname);
mu = aceimpl->basis_set->get_species_index_by_name(elemname);
SPECIES_TYPE mu = aceimpl->basis_set->get_species_index_by_name(elemname);
if (mu != -1) {
if (comm->me == 0)
utils::logmesg(lmp, "Mapping LAMMPS atom type #{}({}) -> ACE species type #{}\n", i,
@ -354,7 +353,7 @@ void PairPACE::coeff(int narg, char **arg)
// initialize scale factor
for (int i = 1; i <= n; i++) {
for (int j = i; j <= n; j++) { scale[i][j] = 1.0; }
for (int j = i; j <= n; j++) scale[i][j] = 1.0;
}
aceimpl->ace->set_basis(*aceimpl->basis_set, 1);