mirror of https://github.com/phonopy/phonopy.git
82 lines
4.2 KiB
C
82 lines
4.2 KiB
C
/* Copyright (C) 2015 Atsushi Togo */
|
|
/* All rights reserved. */
|
|
|
|
/* This file was originally part of spglib and is part of kspclib. */
|
|
|
|
/* 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 __kgrid_H__
|
|
#define __kgrid_H__
|
|
|
|
/* #define GRID_ORDER_XYZ */
|
|
/* This changes behaviour of index order of address. */
|
|
/* Without GRID_ORDER_XYZ, left most element of address runs first. */
|
|
/* grid_address (e.g. 4x4x4 mesh, unless GRID_ORDER_XYZ is defined) */
|
|
/* [[ 0 0 0] */
|
|
/* [ 1 0 0] */
|
|
/* [ 2 0 0] */
|
|
/* [-1 0 0] */
|
|
/* [ 0 1 0] */
|
|
/* [ 1 1 0] */
|
|
/* [ 2 1 0] */
|
|
/* [-1 1 0] */
|
|
/* .... ] */
|
|
/* */
|
|
/* With GRID_ORDER_XYZ, right most element of address runs first. */
|
|
/* grid_address (e.g. 4x4x4 mesh, if GRID_ORDER_XYZ is defined) */
|
|
/* [[ 0 0 0] */
|
|
/* [ 0 0 1] */
|
|
/* [ 0 0 2] */
|
|
/* [ 0 0 -1] */
|
|
/* [ 0 1 0] */
|
|
/* [ 0 1 1] */
|
|
/* [ 0 1 2] */
|
|
/* [ 0 1 -1] */
|
|
/* .... ] */
|
|
|
|
/* #define GRID_BOUNDARY_AS_NEGATIVE */
|
|
/* This changes the behaviour of address elements on the surface of */
|
|
/* parallelepiped. */
|
|
/* For odd mesh number, this affects nothing, e.g., [-2, -1, 0, 1, 2]. */
|
|
/* regardless of with and without GRID_BOUNDARY_AS_NEGATIVE. */
|
|
/* For even mesh number, this affects as follows: */
|
|
/* without GRID_BOUNDARY_AS_NEGATIVE, e.g., [-2, -1, 0, 1, 2, 3]. */
|
|
/* with GRID_BOUNDARY_AS_NEGATIVE, e.g., [-3, -2, -1, 0, 1, 2]. */
|
|
|
|
void kgd_get_all_grid_addresses(int grid_address[][3], const int mesh[3]);
|
|
int kgd_get_grid_point_double_mesh(const int address_double[3],
|
|
const int mesh[3]);
|
|
void kgd_get_grid_address_double_mesh(int address_double[3],
|
|
const int address[3],
|
|
const int mesh[3],
|
|
const int is_shift[3]);
|
|
|
|
#endif
|