mirror of https://github.com/phonopy/phono3py.git
87 lines
4.2 KiB
C
87 lines
4.2 KiB
C
/* Copyright (C) 2015 Atsushi Togo */
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/* All rights reserved. */
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/* Some of these codes were originally parts of spglib, but only developed */
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/* and used for phono3py. Therefore these were moved from spglib to */
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/* phono3py. This file is part of phonopy. */
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/* Redistribution and use in source and binary forms, with or without */
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/* modification, are permitted provided that the following conditions */
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/* are met: */
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/* * Redistributions of source code must retain the above copyright */
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/* notice, this list of conditions and the following disclaimer. */
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/* * Redistributions in binary form must reproduce the above copyright */
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/* notice, this list of conditions and the following disclaimer in */
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/* the documentation and/or other materials provided with the */
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/* distribution. */
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/* * Neither the name of the phonopy project nor the names of its */
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/* contributors may be used to endorse or promote products derived */
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/* from this software without specific prior written permission. */
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/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
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/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
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/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
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/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
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/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
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/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
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/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
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/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
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/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
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/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
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/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
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/* POSSIBILITY OF SUCH DAMAGE. */
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#ifndef __triplet_H__
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#define __triplet_H__
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#include <stddef.h>
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#include <stdint.h>
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#include "recgrid.h"
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/* Irreducible triplets of k-points are searched under conservation of */
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/* :math:``\mathbf{k}_1 + \mathbf{k}_2 + \mathbf{k}_3 = \mathbf{G}``. */
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/* Memory spaces of grid_address[prod(mesh)][3], map_triplets[prod(mesh)] */
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/* and map_q[prod(mesh)] are required. rotations are point-group- */
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/* operations in real space for which duplicate operations are allowed */
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/* in the input. */
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int64_t tpl_get_triplets_reciprocal_mesh_at_q(
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int64_t *map_triplets, int64_t *map_q, const int64_t grid_point,
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const int64_t mesh[3], const int64_t is_time_reversal,
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const int64_t num_rot, const int64_t (*rec_rotations)[3][3],
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const int64_t swappable);
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/* Irreducible grid-point-triplets in BZ are stored. */
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/* triplets are recovered from grid_point and triplet_weights. */
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/* BZ boundary is considered in this recovery. Therefore grid addresses */
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/* are given not by grid_address, but by bz_grid_address. */
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/* triplets[num_ir_triplets][3] = number of non-zero triplets weights*/
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/* Number of ir-triplets is returned. */
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int64_t tpl_get_BZ_triplets_at_q(int64_t (*triplets)[3],
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const int64_t grid_point,
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const RecgridConstBZGrid *bzgrid,
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const int64_t *map_triplets);
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void tpl_get_integration_weight(
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double *iw, char *iw_zero, const double *frequency_points,
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const int64_t num_band0, const int64_t relative_grid_address[24][4][3],
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const int64_t (*triplets)[3], const int64_t num_triplets,
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const RecgridConstBZGrid *bzgrid, const double *frequencies1,
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const int64_t num_band1, const double *frequencies2,
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const int64_t num_band2, const int64_t tp_type,
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const int64_t openmp_per_triplets);
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void tpl_get_integration_weight_with_sigma(
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double *iw, char *iw_zero, const double sigma, const double sigma_cutoff,
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const double *frequency_points, const int64_t num_band0,
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const int64_t (*triplets)[3], const int64_t num_triplets,
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const double *frequencies, const int64_t num_band, const int64_t tp_type);
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int64_t tpl_is_N(const int64_t triplet[3],
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const int64_t (*bz_grid_addresses)[3]);
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void tpl_set_relative_grid_address(
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int64_t tp_relative_grid_address[2][24][4][3],
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const int64_t relative_grid_address[24][4][3], const int64_t tp_type);
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#endif
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