apply clang-format
This commit is contained in:
Axel Kohlmeyer
@ -47,10 +47,11 @@ Copyright 2022 Yury Lysogorskiy^1, Anton Bochkarev^1, Matous Mrovec^1, Ralf Drau
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//#include "compute_pace_extrapolation.h"
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namespace LAMMPS_NS {
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struct ACEALImpl {
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struct ACEALImpl {
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ACEALImpl() : basis_set(nullptr), ace(nullptr), ctilde_basis_set(nullptr), rec_ace(nullptr) {}
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~ACEALImpl() {
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~ACEALImpl()
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{
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delete basis_set;
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delete ace;
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@ -62,7 +63,7 @@ namespace LAMMPS_NS {
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ACEBEvaluator *ace;
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ACECTildeBasisSet *ctilde_basis_set;
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ACERecursiveEvaluator *rec_ace;
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};
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};
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} // namespace LAMMPS_NS
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using namespace LAMMPS_NS;
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@ -78,14 +79,16 @@ static char const *const elements_pace_al[] = {
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"Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr"};
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static constexpr int elements_num_pace_al = sizeof(elements_pace_al) / sizeof(const char *);
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int AtomicNumberByName_pace_al(char *elname) {
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int AtomicNumberByName_pace_al(char *elname)
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{
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for (int i = 1; i < elements_num_pace_al; i++)
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if (strcmp(elname, elements_pace_al[i]) == 0) return i;
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return -1;
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}
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/* ---------------------------------------------------------------------- */
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PairPACEExtrapolation::PairPACEExtrapolation(LAMMPS *lmp) : Pair(lmp) {
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PairPACEExtrapolation::PairPACEExtrapolation(LAMMPS *lmp) : Pair(lmp)
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{
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single_enable = 0;
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restartinfo = 0;
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one_coeff = 1;
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@ -102,7 +105,8 @@ PairPACEExtrapolation::PairPACEExtrapolation(LAMMPS *lmp) : Pair(lmp) {
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check if allocated, since class can be destructed when incomplete
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------------------------------------------------------------------------- */
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PairPACEExtrapolation::~PairPACEExtrapolation() {
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PairPACEExtrapolation::~PairPACEExtrapolation()
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{
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if (copymode) return;
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delete aceimpl;
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@ -118,7 +122,8 @@ PairPACEExtrapolation::~PairPACEExtrapolation() {
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/* ---------------------------------------------------------------------- */
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void PairPACEExtrapolation::compute(int eflag, int vflag) {
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void PairPACEExtrapolation::compute(int eflag, int vflag)
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{
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int i, j, ii, jj, inum, jnum;
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double delx, dely, delz, evdwl;
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double fij[3];
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@ -175,7 +180,6 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) {
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if (jnum > max_jnum) max_jnum = jnum;
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}
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if (flag_compute_extrapolation_grade)
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aceimpl->ace->resize_neighbours_cache(max_jnum);
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else
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@ -211,7 +215,8 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) {
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// 'compute_atom' will update the `ace->e_atom` and `ace->neighbours_forces(jj, alpha)` arrays and max_gamma_grade
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if (flag_compute_extrapolation_grade) {
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extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade;;
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extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade;
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;
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}
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Array2D<DOUBLE_TYPE> &neighbours_forces =
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@ -244,7 +249,6 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) {
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-delz);
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}
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// tally energy contribution
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if (eflag) {
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// evdwl = energy of atom I
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@ -265,7 +269,8 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) {
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/* ---------------------------------------------------------------------- */
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void PairPACEExtrapolation::allocate() {
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void PairPACEExtrapolation::allocate()
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{
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allocated = 1;
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int n = atom->ntypes;
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@ -279,7 +284,8 @@ void PairPACEExtrapolation::allocate() {
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global settings
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------------------------------------------------------------------------- */
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void PairPACEExtrapolation::settings(int narg, char **arg) {
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void PairPACEExtrapolation::settings(int narg, char **arg)
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{
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if (narg > 0) {
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error->all(FLERR,
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"Illegal pair_style command. Correct form:\n\tpair_style pace/extrapolation ");
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@ -294,7 +300,8 @@ void PairPACEExtrapolation::settings(int narg, char **arg) {
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set coeffs for one or more type pairs
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------------------------------------------------------------------------- */
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void PairPACEExtrapolation::coeff(int narg, char **arg) {
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void PairPACEExtrapolation::coeff(int narg, char **arg)
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{
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if (narg < 5)
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error->all(FLERR,
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@ -394,7 +401,8 @@ void PairPACEExtrapolation::coeff(int narg, char **arg) {
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init specific to this pair style
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------------------------------------------------------------------------- */
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void PairPACEExtrapolation::init_style() {
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void PairPACEExtrapolation::init_style()
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{
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if (atom->tag_enable == 0) error->all(FLERR, "Pair style PACE requires atom IDs");
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if (force->newton_pair == 0) error->all(FLERR, "Pair style PACE requires newton pair on");
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@ -406,7 +414,8 @@ void PairPACEExtrapolation::init_style() {
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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double PairPACEExtrapolation::init_one(int i, int j) {
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double PairPACEExtrapolation::init_one(int i, int j)
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{
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if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
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//cutoff from the basis set's radial functions settings
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scale[j][i] = scale[i][j];
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@ -416,11 +425,11 @@ double PairPACEExtrapolation::init_one(int i, int j) {
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/* ----------------------------------------------------------------------
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extract method for extracting value of scale variable
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---------------------------------------------------------------------- */
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void *PairPACEExtrapolation::extract(const char *str, int &dim) {
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void *PairPACEExtrapolation::extract(const char *str, int &dim)
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{
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//check if str=="gamma_flag" then compute extrapolation grades on this iteration
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dim = 0;
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if (strcmp(str, "gamma_flag")==0)
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return (void *) &flag_compute_extrapolation_grade;
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if (strcmp(str, "gamma_flag") == 0) return (void *) &flag_compute_extrapolation_grade;
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dim = 2;
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if (strcmp(str, "scale") == 0) return (void *) scale;
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@ -435,7 +444,8 @@ void *PairPACEExtrapolation::extract(const char *str, int &dim) {
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1 or more = # of columns in per-atom array
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return NULL if str is not recognized
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---------------------------------------------------------------------- */
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void *PairPACEExtrapolation::extract_peratom(const char *str, int &ncol) {
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void *PairPACEExtrapolation::extract_peratom(const char *str, int &ncol)
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{
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if (strcmp(str, "gamma") == 0) {
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ncol = 0;
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return (void *) extrapolation_grade_gamma;
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