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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 <cstring>
#include <exception> #include <exception>
#include "ace/ace_b_basis.h"
#include "ace/ace_b_evaluator.h"
#include "ace-evaluator/ace_recursive.h" #include "ace-evaluator/ace_recursive.h"
#include "ace-evaluator/ace_version.h" #include "ace-evaluator/ace_version.h"
#include "ace/ace_b_basis.h"
#include "ace/ace_b_evaluator.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
struct ACEALImpl { struct ACEALImpl {
@ -134,8 +134,10 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
double fij[3]; double fij[3];
int *ilist, *jlist, *numneigh, **firstneigh; int *ilist, *jlist, *numneigh, **firstneigh;
if (copymode) ev_init(eflag, vflag, 0); if (copymode)
else ev_init(eflag, vflag, 1); ev_init(eflag, vflag, 0);
else
ev_init(eflag, vflag, 1);
// downwards modified by YL // downwards modified by YL
@ -218,8 +220,7 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
if (flag_compute_extrapolation_grade) { if (flag_compute_extrapolation_grade) {
aceimpl->ace->compute_projections = true; aceimpl->ace->compute_projections = true;
aceimpl->ace->compute_atom(i, x, type, jnum, jlist); aceimpl->ace->compute_atom(i, x, type, jnum, jlist);
} } else
else
aceimpl->rec_ace->compute_atom(i, x, type, jnum, jlist); aceimpl->rec_ace->compute_atom(i, x, type, jnum, jlist);
} catch (std::exception &e) { } catch (std::exception &e) {
error->one(FLERR, e.what()); 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; extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade;
if (flag_corerep_factor) { if (flag_corerep_factor) {
corerep_factor[i] = 1 - (flag_compute_extrapolation_grade ? aceimpl->ace->ace_fcut corerep_factor[i] = 1 -
: aceimpl->rec_ace->ace_fcut); (flag_compute_extrapolation_grade ? aceimpl->ace->ace_fcut : aceimpl->rec_ace->ace_fcut);
} }
Array2D<DOUBLE_TYPE> &neighbours_forces = Array2D<DOUBLE_TYPE> &neighbours_forces =
@ -301,7 +302,7 @@ void PairPACEExtrapolation::allocate()
void PairPACEExtrapolation::settings(int narg, char **arg) 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); if (narg > 2) utils::missing_cmd_args(FLERR, "pair_style pace/extrapolation", error);
// ACE potentials are parameterized in metal units // ACE potentials are parameterized in metal units
if (strcmp("metal", update->unit_style) != 0) if (strcmp("metal", update->unit_style) != 0)
@ -309,11 +310,11 @@ void PairPACEExtrapolation::settings(int narg, char **arg)
int iarg = 0; int iarg = 0;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg], "chunksize") == 0) { 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; iarg += 2;
} else } else
error->all(FLERR, "Unknown pair_style pace keyword: {}", arg[iarg]); error->all(FLERR, "Unknown pair_style pace keyword: {}", arg[iarg]);
} }
if (comm->me == 0) 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.init(atom->ntypes + 1);
aceimpl->rec_ace->element_type_mapping.fill(-1); //-1 means atom not included into potential aceimpl->rec_ace->element_type_mapping.fill(-1); //-1 means atom not included into potential
const int n = atom->ntypes; const int n = atom->ntypes;
element_names.resize(n); element_names.resize(n);
for (int i = 1; i <= n; i++) { for (int i = 1; i <= n; i++) {