mirror of https://github.com/phonopy/phono3py.git
87 lines
4.4 KiB
C
87 lines
4.4 KiB
C
/* Copyright (C) 2015 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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#ifndef __dynmat_H__
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#define __dynmat_H__
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#include <stdint.h>
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int64_t dym_dynamical_matrices_with_dd_openmp_over_qpoints(
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double (*dynamical_matrices)[2], const double (*qpoints)[3],
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const int64_t n_qpoints, const double *fc, const double (*svecs)[3],
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const int64_t (*multi)[2], const double (*positions)[3],
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const int64_t num_patom, const int64_t num_satom, const double *masses,
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const int64_t *p2s_map, const int64_t *s2p_map, const double (*born)[3][3],
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const double dielectric[3][3], const double (*reciprocal_lattice)[3],
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const double *q_direction, const double nac_factor,
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const double (*dd_q0)[2], const double (*G_list)[3],
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const int64_t num_G_points, const double lambda,
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const int64_t use_Wang_NAC);
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int64_t dym_get_dynamical_matrix_at_q(
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double (*dynamical_matrix)[2], const int64_t num_patom,
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const int64_t num_satom, const double *fc, const double q[3],
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const double (*svecs)[3], const int64_t (*multi)[2], const double *mass,
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const int64_t *s2p_map, const int64_t *p2s_map,
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const double (*charge_sum)[3][3], const int64_t use_openmp);
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void dym_get_recip_dipole_dipole(
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double (*dd)[2], /* [natom, 3, natom, 3, (real,imag)] */
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const double (*dd_q0)[2], /* [natom, 3, 3, (real,imag)] */
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const double (*G_list)[3], /* [num_G, 3] */
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const int64_t num_G, const int64_t num_patom, const double q_cart[3],
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const double *q_direction_cart, /* must be pointer */
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const double (*born)[3][3], const double dielectric[3][3],
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const double (*pos)[3], /* [num_patom, 3] */
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const double factor, /* 4pi/V*unit-conv */
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const double lambda, const double tolerance, const int64_t use_openmp);
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void dym_get_recip_dipole_dipole_q0(
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double (*dd_q0)[2], /* [natom, 3, 3, (real,imag)] */
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const double (*G_list)[3], /* [num_G, 3] */
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const int64_t num_G, const int64_t num_patom, const double (*born)[3][3],
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const double dielectric[3][3], const double (*pos)[3], /* [natom, 3] */
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const double lambda, const double tolerance, const int64_t use_openmp);
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void dym_get_charge_sum(double (*charge_sum)[3][3], const int64_t num_patom,
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const double factor, const double q_cart[3],
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const double (*born)[3][3]);
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/* fc[num_patom, num_satom, 3, 3] */
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/* dm[num_comm_points, num_patom * 3, num_patom *3] */
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/* comm_points[num_satom / num_patom, 3] */
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/* shortest_vectors[:, 3] */
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/* multiplicities[num_satom, num_patom, 2] */
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void dym_transform_dynmat_to_fc(
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double *fc, const double (*dm)[2], const double (*comm_points)[3],
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const double (*svecs)[3], const int64_t (*multi)[2], const double *masses,
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const int64_t *s2pp_map, const int64_t *fc_index_map,
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const int64_t num_patom, const int64_t num_satom, const int64_t use_openmp);
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#endif
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