mirror of https://github.com/phonopy/phono3py.git
60 lines
3.0 KiB
C
60 lines
3.0 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 __fc3_H__
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#define __fc3_H__
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#include <stdint.h>
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void fc3_distribute_fc3(double *fc3, const int64_t target, const int64_t source,
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const int64_t *atom_mapping, const int64_t num_atom,
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const double *rot_cart);
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void fc3_rotate_delta_fc2(double (*fc3)[3][3][3],
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const double (*delta_fc2s)[3][3], const double *inv_U,
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const double (*site_sym_cart)[3][3],
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const int64_t *rot_map_syms, const int64_t num_atom,
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const int64_t num_site_sym, const int64_t num_disp);
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void fc3_set_permutation_symmetry_fc3(double *fc3, const int64_t num_atom);
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void fc3_set_permutation_symmetry_compact_fc3(double *fc3, const int64_t p2s[],
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const int64_t s2pp[],
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const int64_t nsym_list[],
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const int64_t perms[],
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const int64_t n_satom,
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const int64_t n_patom);
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void fc3_transpose_compact_fc3(double *fc3, const int64_t p2s[],
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const int64_t s2pp[], const int64_t nsym_list[],
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const int64_t perms[], const int64_t n_satom,
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const int64_t n_patom, const int64_t t_type);
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#endif
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