mirror of https://github.com/phonopy/phono3py.git
59 lines
2.3 KiB
C
59 lines
2.3 KiB
C
/* Copyright (C) 2015 Atsushi Togo */
|
|
/* All rights reserved. */
|
|
|
|
/* This file is part of phonopy. */
|
|
|
|
/* Redistribution and use in source and binary forms, with or without */
|
|
/* modification, are permitted provided that the following conditions */
|
|
/* are met: */
|
|
|
|
/* * Redistributions of source code must retain the above copyright */
|
|
/* notice, this list of conditions and the following disclaimer. */
|
|
|
|
/* * Redistributions in binary form must reproduce the above copyright */
|
|
/* notice, this list of conditions and the following disclaimer in */
|
|
/* the documentation and/or other materials provided with the */
|
|
/* distribution. */
|
|
|
|
/* * Neither the name of the phonopy project nor the names of its */
|
|
/* contributors may be used to endorse or promote products derived */
|
|
/* from this software without specific prior written permission. */
|
|
|
|
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
|
|
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
|
|
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
|
|
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
|
|
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
|
|
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
|
|
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
|
|
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
|
|
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
|
|
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
|
|
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
|
|
/* POSSIBILITY OF SUCH DAMAGE. */
|
|
|
|
#ifndef __real_to_reciprocal_H__
|
|
#define __real_to_reciprocal_H__
|
|
|
|
#include <stdint.h>
|
|
|
|
#include "lapack_wrapper.h"
|
|
#include "phonoc_array.h"
|
|
|
|
typedef struct {
|
|
const double (*svecs)[3];
|
|
int64_t multi_dims[2];
|
|
const int64_t (*multiplicity)[2];
|
|
const int64_t *p2s_map;
|
|
const int64_t *s2p_map;
|
|
int64_t make_r0_average;
|
|
const char *all_shortest;
|
|
} AtomTriplets;
|
|
|
|
void r2r_real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
|
|
const double q_vecs[3][3], const double *fc3,
|
|
const int64_t is_compact_fc3,
|
|
const AtomTriplets *atom_triplets,
|
|
const int64_t openmp_per_triplets);
|
|
#endif
|