scnc
/
phonopy
mirror of https://github.com/phonopy/phonopy.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

q-triplets codes in spglib were moved to phonopy

This commit is contained in:
Atsushi Togo 2015-06-17 15:27:10 +09:00
parent 7d345b5503
commit 7c707637ca
1 changed files with 75 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

75
c/anharmonic_h/triplet_h/triplet.h Normal file
View File

@ -0,0 +1,75 @@
/* Copyright (C) 2015 Atsushi Togo */
/* All rights reserved. */
/* These codes were originally parts of spglib, but only develped */
/* and used for phono3py. Therefore these were moved from spglib to */
/* phono3py. 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 __triplet_H__
#define __triplet_H__
/* SPGCONST is used instead of 'const' so to avoid gcc warning. */
/* However there should be better way than this way.... */
#ifndef SPGCONST
#define SPGCONST
#endif
/* Irreducible triplets of k-points are searched under conservation of */
/* :math:``\mathbf{k}_1 + \mathbf{k}_2 + \mathbf{k}_3 = \mathbf{G}``. */
/* Memory spaces of grid_address[prod(mesh)][3], map_triplets[prod(mesh)] */
/* and map_q[prod(mesh)] are required. rotations are point-group- */
/* operations in real space for which duplicate operations are allowed */
/* in the input. */
int spg_get_triplets_reciprocal_mesh_at_q(int map_triplets[],
int map_q[],
int grid_address[][3],
const int grid_point,
const int mesh[3],
const int is_time_reversal,
const int num_rot,
SPGCONST int rotations[][3][3]);
/* Irreducible grid-point-triplets in BZ are stored. */
/* triplets are recovered from grid_point and triplet_weights. */
/* BZ boundary is considered in this recovery. Therefore grid addresses */
/* are given not by grid_address, but by bz_grid_address. */
/* triplets[num_ir_triplets][3] = number of non-zero triplets weights*/
/* Number of ir-triplets is returned. */
int spg_get_BZ_triplets_at_q(int triplets[][3],
const int grid_point,
SPGCONST int bz_grid_address[][3],
const int bz_map[],
const int map_triplets[],
const int num_map_triplets,
const int mesh[3]);
#endif