mirror of https://github.com/phonopy/phono3py.git
102 lines
3.6 KiB
C++
102 lines
3.6 KiB
C++
#include <math.h>
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#include <nanobind/nanobind.h>
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#include <nanobind/ndarray.h>
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#include <stdint.h>
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#include "phononcalc.h"
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namespace nb = nanobind;
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void py_get_phonons_at_gridpoints(
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nb::ndarray<> py_frequencies, nb::ndarray<> py_eigenvectors,
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nb::ndarray<> py_phonon_done, nb::ndarray<> py_grid_points,
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nb::ndarray<> py_grid_address, nb::ndarray<> py_QDinv, nb::ndarray<> py_fc2,
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nb::ndarray<> py_shortest_vectors_fc2, nb::ndarray<> py_multiplicity_fc2,
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nb::ndarray<> py_positions_fc2, nb::ndarray<> py_masses_fc2,
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nb::ndarray<> py_p2s_map_fc2, nb::ndarray<> py_s2p_map_fc2,
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double unit_conversion_factor, nb::ndarray<> py_born_effective_charge,
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nb::ndarray<> py_dielectric_constant, nb::ndarray<> py_reciprocal_lattice,
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nb::ndarray<> py_q_direction, double nac_factor, nb::ndarray<> py_dd_q0,
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nb::ndarray<> py_G_list, double lambda, int64_t is_nac,
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int64_t is_nac_q_zero, int64_t use_GL_NAC, const char *uplo) {
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double(*born)[3][3];
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double(*dielectric)[3];
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double *q_dir;
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double *freqs;
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_lapack_complex_double *eigvecs;
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char *phonon_done;
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int64_t *grid_points;
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int64_t(*grid_address)[3];
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double(*QDinv)[3];
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double *fc2;
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double(*svecs_fc2)[3];
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int64_t(*multi_fc2)[2];
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double(*positions_fc2)[3];
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double *masses_fc2;
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int64_t *p2s_fc2;
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int64_t *s2p_fc2;
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double(*rec_lat)[3];
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double(*dd_q0)[2];
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double(*G_list)[3];
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int64_t num_patom, num_satom, num_phonons, num_grid_points, num_G_points;
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freqs = (double *)py_frequencies.data();
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eigvecs = (_lapack_complex_double *)py_eigenvectors.data();
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phonon_done = (char *)py_phonon_done.data();
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grid_points = (int64_t *)py_grid_points.data();
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grid_address = (int64_t(*)[3])py_grid_address.data();
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QDinv = (double(*)[3])py_QDinv.data();
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fc2 = (double *)py_fc2.data();
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svecs_fc2 = (double(*)[3])py_shortest_vectors_fc2.data();
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multi_fc2 = (int64_t(*)[2])py_multiplicity_fc2.data();
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masses_fc2 = (double *)py_masses_fc2.data();
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p2s_fc2 = (int64_t *)py_p2s_map_fc2.data();
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s2p_fc2 = (int64_t *)py_s2p_map_fc2.data();
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rec_lat = (double(*)[3])py_reciprocal_lattice.data();
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num_patom = (int64_t)py_multiplicity_fc2.shape(1);
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num_satom = (int64_t)py_multiplicity_fc2.shape(0);
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num_phonons = (int64_t)py_frequencies.shape(0);
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num_grid_points = (int64_t)py_grid_points.shape(0);
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if (is_nac) {
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born = (double(*)[3][3])py_born_effective_charge.data();
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dielectric = (double(*)[3])py_dielectric_constant.data();
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} else {
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born = NULL;
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dielectric = NULL;
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}
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if (is_nac_q_zero) {
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q_dir = (double *)py_q_direction.data();
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if (fabs(q_dir[0]) < 1e-10 && fabs(q_dir[1]) < 1e-10 &&
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fabs(q_dir[2]) < 1e-10) {
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q_dir = NULL;
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}
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} else {
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q_dir = NULL;
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}
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if (use_GL_NAC) {
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dd_q0 = (double(*)[2])py_dd_q0.data();
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G_list = (double(*)[3])py_G_list.data();
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num_G_points = (int64_t)py_G_list.shape(0);
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positions_fc2 = (double(*)[3])py_positions_fc2.data();
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} else {
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dd_q0 = NULL;
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G_list = NULL;
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num_G_points = 0;
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positions_fc2 = NULL;
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}
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phcalc_get_phonons_at_gridpoints(
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freqs, eigvecs, phonon_done, num_phonons, grid_points, num_grid_points,
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grid_address, QDinv, fc2, svecs_fc2, multi_fc2, positions_fc2,
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num_patom, num_satom, masses_fc2, p2s_fc2, s2p_fc2,
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unit_conversion_factor, born, dielectric, rec_lat, q_dir, nac_factor,
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dd_q0, G_list, num_G_points, lambda, uplo[0]);
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}
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NB_MODULE(_phononcalc, m) {
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m.def("phonons_at_gridpoints", py_get_phonons_at_gridpoints);
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}
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