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apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2025-06-28 02:01:32 -04:00
parent e78d85725b
commit be5602c44f
1 changed files with 15 additions and 15 deletions
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30
src/ML-PACE/pair_pace_extrapolation.cpp
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@ -37,10 +37,10 @@ Copyright 2022 Yury Lysogorskiy^1, Anton Bochkarev^1, Matous Mrovec^1, Ralf Drau
#include <cstring>
#include <exception>
#include "ace/ace_b_basis.h"
#include "ace/ace_b_evaluator.h"
#include "ace-evaluator/ace_recursive.h"
#include "ace-evaluator/ace_version.h"
#include "ace/ace_b_basis.h"
#include "ace/ace_b_evaluator.h"
namespace LAMMPS_NS {
struct ACEALImpl {
@ -134,8 +134,10 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
double fij[3];
int *ilist, *jlist, *numneigh, **firstneigh;
if (copymode) ev_init(eflag, vflag, 0);
else ev_init(eflag, vflag, 1);
if (copymode)
ev_init(eflag, vflag, 0);
else
ev_init(eflag, vflag, 1);
// downwards modified by YL
@ -218,8 +220,7 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
if (flag_compute_extrapolation_grade) {
aceimpl->ace->compute_projections = true;
aceimpl->ace->compute_atom(i, x, type, jnum, jlist);
}
else
} else
aceimpl->rec_ace->compute_atom(i, x, type, jnum, jlist);
} catch (std::exception &e) {
error->one(FLERR, e.what());
@ -230,8 +231,8 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade;
if (flag_corerep_factor) {
corerep_factor[i] = 1 - (flag_compute_extrapolation_grade ? aceimpl->ace->ace_fcut
: aceimpl->rec_ace->ace_fcut);
corerep_factor[i] = 1 -
(flag_compute_extrapolation_grade ? aceimpl->ace->ace_fcut : aceimpl->rec_ace->ace_fcut);
}
Array2D<DOUBLE_TYPE> &neighbours_forces =
@ -301,7 +302,7 @@ void PairPACEExtrapolation::allocate()
void PairPACEExtrapolation::settings(int narg, char **arg)
{
// if (narg > 2) error->all(FLERR, "Pair style pace/extrapolation supports no keywords");
// if (narg > 2) error->all(FLERR, "Pair style pace/extrapolation supports no keywords");
if (narg > 2) utils::missing_cmd_args(FLERR, "pair_style pace/extrapolation", error);
// ACE potentials are parameterized in metal units
if (strcmp("metal", update->unit_style) != 0)
@ -309,11 +310,11 @@ void PairPACEExtrapolation::settings(int narg, char **arg)
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg], "chunksize") == 0) {
chunksize = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2;
} else
error->all(FLERR, "Unknown pair_style pace keyword: {}", arg[iarg]);
if (strcmp(arg[iarg], "chunksize") == 0) {
chunksize = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2;
} else
error->all(FLERR, "Unknown pair_style pace keyword: {}", arg[iarg]);
}
if (comm->me == 0)
@ -374,7 +375,6 @@ void PairPACEExtrapolation::coeff(int narg, char **arg)
aceimpl->rec_ace->element_type_mapping.init(atom->ntypes + 1);
aceimpl->rec_ace->element_type_mapping.fill(-1); //-1 means atom not included into potential
const int n = atom->ntypes;
element_names.resize(n);
for (int i = 1; i <= n; i++) {