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/* Copyright (C) 2021 Atsushi Togo */
/* All rights reserved. */
/* This file is part of phonopy. */
/* Redistribution and use in source and binary forms, with or without */
/* modification, are permitted provided that the following conditions */
/* are met: */
/* * Redistributions of source code must retain the above copyright */
/* notice, this list of conditions and the following disclaimer. */
/* * Redistributions in binary form must reproduce the above copyright */
/* notice, this list of conditions and the following disclaimer in */
/* the documentation and/or other materials provided with the */
/* distribution. */
/* * Neither the name of the phonopy project nor the names of its */
/* contributors may be used to endorse or promote products derived */
/* from this software without specific prior written permission. */
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __phonopy_H__
#define __phonopy_H__
#ifdef __cplusplus
extern "C" {
#endif
#include <stddef.h>
#include <stdint.h>
void phpy_transform_dynmat_to_fc(
double *fc, const double (*dm)[2], const double (*comm_points)[3],
const double (*svecs)[3], const int64_t (*multi)[2], const double *masses,
const int64_t *s2pp_map, const int64_t *fc_index_map,
const int64_t num_patom, const int64_t num_satomconst, int64_t use_openmp);
int64_t phpy_dynamical_matrices_with_dd_openmp_over_qpoints(
double (*dynamical_matrices)[2], const double (*qpoints)[3],
const int64_t n_qpoints, const double *fc, const double (*svecs)[3],
const int64_t (*multi)[2], const double (*positions)[3],
const int64_t num_patom, const int64_t num_satom, const double *masses,
const int64_t *p2s_map, const int64_t *s2p_map, const double (*born)[3][3],
const double dielectric[3][3], const double (*reciprocal_lattice)[3],
const double *q_direction, const double nac_factor,
const double (*dd_q0)[2], const double (*G_list)[3],
const int64_t num_G_points, const double lambda, const int64_t use_Wang_NAC,
const int64_t hermitianize);
void phpy_get_charge_sum(
double (*charge_sum)[3][3], const int64_t num_patom,
const double factor, /* 4pi/V*unit-conv and denominator */
const double q_cart[3], const double (*born)[3][3]);
void phpy_get_recip_dipole_dipole(
double (*dd)[2], /* [natom, 3, natom, 3, (real,imag)] */
const double (*dd_q0)[2], /* [natom, 3, 3, (real,imag)] */
const double (*G_list)[3], /* [num_G, 3] */
const int64_t num_G, const int64_t num_patom, const double q_cart[3],
const double *q_direction_cart, /* must be pointer */
const double (*born)[3][3], const double dielectric[3][3],
const double (*pos)[3], /* [num_patom, 3] */
const double factor, /* 4pi/V*unit-conv */
const double lambda, const double tolerance, const int64_t use_openmp);
void phpy_get_recip_dipole_dipole_q0(
double (*dd_q0)[2], /* [natom, 3, 3, (real,imag)] */
const double (*G_list)[3], /* [num_G, 3] */
const int64_t num_G, const int64_t num_patom, const double (*born)[3][3],
const double dielectric[3][3], const double (*pos)[3], /* [num_patom, 3] */
const double lambda, const double tolerance, const int64_t use_openmp);
void phpy_get_derivative_dynmat_at_q(
double (*derivative_dynmat)[2], const int64_t num_patom,
const int64_t num_satom, const double *fc, const double *q,
const double *lattice, /* column vector */
const double *reclat, /* column vector */
const double (*svecs)[3], const int64_t (*multi)[2], const double *mass,
const int64_t *s2p_map, const int64_t *p2s_map, const double nac_factor,
const double *born, const double *dielectric, const double *q_direction,
const int64_t is_nac, const int64_t use_openmp);
void phpy_get_neighboring_grid_points(
size_t neighboring_grid_points[], const size_t grid_point,
const int relative_grid_address[][3], const int num_relative_grid_address,
const int mesh[3], const int bz_grid_address[][3], const size_t bz_map[]);
void phpy_get_relative_grid_address(int64_t relative_grid_address[24][4][3],
const double reciprocal_lattice[3][3]);
void phpy_get_all_relative_grid_address(
int64_t relative_grid_address[4][24][4][3]);
double phpy_get_integration_weight(const double omega,
const double tetrahedra_omegas[24][4],
const char function);
void phpy_get_tetrahedra_frequenies(
double *freq_tetras, const int64_t mesh[3], const int64_t *grid_points,
const int64_t (*grid_address)[3], const int64_t (*relative_grid_address)[3],
const int64_t *gp_ir_index, const double *frequencies,
const int64_t num_band, const int64_t num_gp);
void phpy_tetrahedron_method_dos(
double *dos, const int64_t mesh[3], const int64_t (*grid_address)[3],
const int64_t (*relative_grid_address)[4][3],
const int64_t *grid_mapping_table, const double *freq_points,
const double *frequencies, const double *coef,
const int64_t num_freq_points, const int64_t num_ir_gp,
const int64_t num_band, const int64_t num_coef, const int64_t num_gp);
void phpy_get_thermal_properties(
double *thermal_props, const double *temperatures, const double *freqs,
const int64_t *weights, const int64_t num_temp, const int64_t num_qpoints,
const int64_t num_bands, const double cutoff_frequency, const double KB,
const int classical);
void phpy_distribute_fc2(double (*fc2)[3][3], const int *atom_list,
const int len_atom_list,
const int *fc_indices_of_atom_list,
const double (*r_carts)[3][3], const int *permutations,
const int *map_atoms, const int *map_syms,
const int num_rot, const int num_pos);
int phpy_compute_permutation(int *rot_atom, const double lat[3][3],
const double (*pos)[3], const double (*rot_pos)[3],
const int num_pos, const double symprec);
void phpy_set_smallest_vectors_sparse(
double (*smallest_vectors)[27][3], int *multiplicity,
const double (*pos_to)[3], const int num_pos_to,
const double (*pos_from)[3], const int num_pos_from,
const int (*lattice_points)[3], const int num_lattice_points,
const double reduced_basis[3][3], const int trans_mat[3][3],
const double symprec);
void phpy_set_smallest_vectors_dense(
double (*smallest_vectors)[3], int64_t (*multiplicity)[2],
const double (*pos_to)[3], const int64_t num_pos_to,
const double (*pos_from)[3], const int64_t num_pos_from,
const int64_t (*lattice_points)[3], const int64_t num_lattice_points,
const double reduced_basis[3][3], const int64_t trans_mat[3][3],
const int64_t initialize, const double symprec);
void phpy_perm_trans_symmetrize_fc(double *fc, const int nsatom,
const int level);
void phpy_perm_trans_symmetrize_compact_fc(double *fc, const int p2s[],
const int s2pp[],
const int nsym_list[],
const int perms[], const int n_satom,
const int n_patom, const int level);
void phpy_set_index_permutation_symmetry_compact_fc(
double *fc, const int p2s[], const int s2pp[], const int nsym_list[],
const int perms[], const int n_satom, const int n_patom,
const int is_transpose);
int64_t phpy_use_openmp(void);
int64_t phpy_get_max_threads(void);
#ifdef __cplusplus
}
#endif
#endif
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