diff --git a/src/ML-PACE/pair_pace_extrapolation.cpp b/src/ML-PACE/pair_pace_extrapolation.cpp index 890a09df99..7144b403b3 100644 --- a/src/ML-PACE/pair_pace_extrapolation.cpp +++ b/src/ML-PACE/pair_pace_extrapolation.cpp @@ -37,10 +37,10 @@ Copyright 2022 Yury Lysogorskiy^1, Anton Bochkarev^1, Matous Mrovec^1, Ralf Drau #include #include -#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 &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++) {