mirror of https://github.com/phonopy/phono3py.git
72 lines
3.6 KiB
C
72 lines
3.6 KiB
C
/* Copyright (C) 2020 Atsushi Togo */
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/* All rights reserved. */
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/* This file is part of kspclib. */
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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 kspclib 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 __grgrid_H__
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#define __grgrid_H__
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#include <stddef.h>
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#include <stdint.h>
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int64_t grg_get_snf3x3(int64_t D_diag[3], int64_t P[3][3], int64_t Q[3][3],
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const int64_t A[3][3]);
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int64_t grg_transform_rotations(int64_t (*transformed_rots)[3][3],
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const int64_t (*rotations)[3][3],
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const int64_t num_rot, const int64_t D_diag[3],
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const int64_t Q[3][3]);
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void grg_get_all_grid_addresses(int64_t (*grid_address)[3],
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const int64_t D_diag[3]);
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void grg_get_double_grid_address(int64_t address_double[3],
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const int64_t address[3], const int64_t PS[3]);
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void grg_get_grid_address(int64_t address[3], const int64_t address_double[3],
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const int64_t PS[3]);
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int64_t grg_get_grid_index(const int64_t address[3], const int64_t D_diag[3]);
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int64_t grg_get_double_grid_index(const int64_t address_double[3],
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const int64_t D_diag[3], const int64_t PS[3]);
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void grg_get_grid_address_from_index(int64_t address[3],
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const int64_t grid_index,
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const int64_t D_diag[3]);
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int64_t grg_rotate_grid_index(const int64_t grid_index,
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const int64_t rotations[3][3],
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const int64_t D_diag[3], const int64_t PS[3]);
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void grg_get_ir_grid_map(int64_t *ir_grid_map, const int64_t (*rotations)[3][3],
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const int64_t num_rot, const int64_t D_diag[3],
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const int64_t PS[3]);
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int64_t grg_get_reciprocal_point_group(int64_t rec_rotations[48][3][3],
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const int64_t (*rotations)[3][3],
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const int64_t num_rot,
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const int64_t is_time_reversal,
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const int64_t is_transpose);
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#endif
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