mirror of https://github.com/phonopy/phono3py.git
73 lines
3.5 KiB
C
73 lines
3.5 KiB
C
/* Copyright (C) 2021 Atsushi Togo */
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/* All rights reserved. */
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/* 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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#include "phononcalc.h"
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#include <stdint.h>
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#include "lapack_wrapper.h"
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#include "phonon.h"
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void phcalc_get_phonons_at_gridpoints(
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double *frequencies, _lapack_complex_double *eigenvectors,
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char *phonon_done, const int64_t num_phonons, const int64_t *grid_points,
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const int64_t num_grid_points, const int64_t (*grid_address)[3],
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const double QDinv[3][3], const double *fc2, const double (*svecs_fc2)[3],
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const int64_t (*multi_fc2)[2], const double (*positions_fc2)[3],
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const int64_t num_patom, const int64_t num_satom, const double *masses_fc2,
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const int64_t *p2s_fc2, const int64_t *s2p_fc2,
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const double unit_conversion_factor, const double (*born)[3][3],
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const double dielectric[3][3], const double reciprocal_lattice[3][3],
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const double *q_direction, /* pointer */
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const double nac_factor, const double (*dd_q0)[2],
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const double (*G_list)[3], const int64_t num_G_points, const double lambda,
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const char uplo) {
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if (!dd_q0) {
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phn_get_phonons_at_gridpoints(
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frequencies, (lapack_complex_double *)eigenvectors, phonon_done,
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num_phonons, grid_points, num_grid_points, grid_address, QDinv, fc2,
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svecs_fc2, multi_fc2, num_patom, num_satom, masses_fc2, p2s_fc2,
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s2p_fc2, unit_conversion_factor, born, dielectric,
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reciprocal_lattice, q_direction, nac_factor, uplo);
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} else {
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phn_get_gonze_phonons_at_gridpoints(
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frequencies, (lapack_complex_double *)eigenvectors, phonon_done,
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num_phonons, grid_points, num_grid_points, grid_address, QDinv, fc2,
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svecs_fc2, multi_fc2, positions_fc2, num_patom, num_satom,
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masses_fc2, p2s_fc2, s2p_fc2, unit_conversion_factor, born,
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dielectric, reciprocal_lattice, q_direction, nac_factor, dd_q0,
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G_list, num_G_points, lambda, uplo);
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}
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}
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