mirror of https://github.com/phonopy/phonopy.git
1110 lines
38 KiB
C
1110 lines
38 KiB
C
/* Copyright (C) 2008 Atsushi Togo */
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/* All rights reserved. */
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/* This file is part of spglib. */
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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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#include <stdio.h>
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#include <stdlib.h>
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#include "mathfunc.h"
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#include "kpoint.h"
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#include "kgrid.h"
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#ifdef KPTWARNING
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#include <stdio.h>
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#define warning_print(...) fprintf(stderr,__VA_ARGS__)
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#else
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#define warning_print(...)
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#endif
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#define KPT_NUM_BZ_SEARCH_SPACE 125
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static int bz_search_space[KPT_NUM_BZ_SEARCH_SPACE][3] = {
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{ 0, 0, 0},
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{ 0, 0, 1},
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{ 0, 0, 2},
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{ 0, 0, -2},
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{ 0, 0, -1},
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{ 0, 1, 0},
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{ 0, 1, 1},
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{ 0, 1, 2},
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{ 0, 1, -2},
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{ 0, 1, -1},
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{ 0, 2, 0},
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{ 0, 2, 1},
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{ 0, 2, 2},
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{ 0, 2, -2},
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{ 0, 2, -1},
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{ 0, -2, 0},
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{ 0, -2, 1},
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{ 0, -2, 2},
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{ 0, -2, -2},
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{ 0, -2, -1},
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{ 0, -1, 0},
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{ 0, -1, 1},
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{ 0, -1, 2},
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{ 0, -1, -2},
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{ 0, -1, -1},
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{ 1, 0, 0},
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{ 1, 0, 1},
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{ 1, 0, 2},
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{ 1, 0, -2},
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{ 1, 0, -1},
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{ 1, 1, 0},
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{ 1, 1, 1},
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{ 1, 1, 2},
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{ 1, 1, -2},
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{ 1, 1, -1},
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{ 1, 2, 0},
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{ 1, 2, 1},
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{ 1, 2, 2},
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{ 1, 2, -2},
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{ 1, 2, -1},
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{ 1, -2, 0},
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{ 1, -2, 1},
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{ 1, -2, 2},
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{ 1, -2, -2},
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{ 1, -2, -1},
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{ 1, -1, 0},
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{ 1, -1, 1},
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{ 1, -1, 2},
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{ 1, -1, -2},
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{ 1, -1, -1},
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{ 2, 0, 0},
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{ 2, 0, 1},
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{ 2, 0, 2},
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{ 2, 0, -2},
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{ 2, 0, -1},
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{ 2, 1, 0},
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{ 2, 1, 1},
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{ 2, 1, 2},
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{ 2, 1, -2},
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{ 2, 1, -1},
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{ 2, 2, 0},
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{ 2, 2, 1},
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{ 2, 2, 2},
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{ 2, 2, -2},
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{ 2, 2, -1},
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{ 2, -2, 0},
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{ 2, -2, 1},
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{ 2, -2, 2},
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{ 2, -2, -2},
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{ 2, -2, -1},
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{ 2, -1, 0},
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{ 2, -1, 1},
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{ 2, -1, 2},
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{ 2, -1, -2},
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{ 2, -1, -1},
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{-2, 0, 0},
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{-2, 0, 1},
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{-2, 0, 2},
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{-2, 0, -2},
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{-2, 0, -1},
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{-2, 1, 0},
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{-2, 1, 1},
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{-2, 1, 2},
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{-2, 1, -2},
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{-2, 1, -1},
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{-2, 2, 0},
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{-2, 2, 1},
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{-2, 2, 2},
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{-2, 2, -2},
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{-2, 2, -1},
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{-2, -2, 0},
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{-2, -2, 1},
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{-2, -2, 2},
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{-2, -2, -2},
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{-2, -2, -1},
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{-2, -1, 0},
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{-2, -1, 1},
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{-2, -1, 2},
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{-2, -1, -2},
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{-2, -1, -1},
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{-1, 0, 0},
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{-1, 0, 1},
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{-1, 0, 2},
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{-1, 0, -2},
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{-1, 0, -1},
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{-1, 1, 0},
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{-1, 1, 1},
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{-1, 1, 2},
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{-1, 1, -2},
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{-1, 1, -1},
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{-1, 2, 0},
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{-1, 2, 1},
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{-1, 2, 2},
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{-1, 2, -2},
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{-1, 2, -1},
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{-1, -2, 0},
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{-1, -2, 1},
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{-1, -2, 2},
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{-1, -2, -2},
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{-1, -2, -1},
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{-1, -1, 0},
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{-1, -1, 1},
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{-1, -1, 2},
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{-1, -1, -2},
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{-1, -1, -1}
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};
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static MatINT *get_point_group_reciprocal(const MatINT * rotations,
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const int is_time_reversal);
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static MatINT *get_point_group_reciprocal_with_q(const MatINT * rot_reciprocal,
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const double symprec,
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const int num_q,
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SPGCONST double qpoints[][3]);
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static int get_ir_reciprocal_mesh(int grid_address[][3],
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int map[],
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const int mesh[3],
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const int is_shift[3],
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const MatINT * rot_reciprocal);
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static long get_long_ir_reciprocal_mesh(int grid_address[][3],
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long ir_mapping_table[],
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const int mesh[3],
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const int is_shift[3],
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const MatINT *rot_reciprocal);
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static int get_ir_reciprocal_mesh_normal(int grid_address[][3],
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int ir_mapping_table[],
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const int mesh[3],
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const int is_shift[3],
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const MatINT *rot_reciprocal);
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static long get_long_ir_reciprocal_mesh_normal(int grid_address[][3],
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long ir_mapping_table[],
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const int mesh[3],
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const int is_shift[3],
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const MatINT *rot_reciprocal);
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static int get_ir_reciprocal_mesh_distortion(int grid_address[][3],
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int ir_mapping_table[],
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const int mesh[3],
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const int is_shift[3],
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const MatINT *rot_reciprocal);
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static long get_long_ir_reciprocal_mesh_distortion(int grid_address[][3],
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long ir_mapping_table[],
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const int mesh[3],
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const int is_shift[3],
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const MatINT *rot_reciprocal);
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static int get_num_ir(int ir_mapping_table[], const int mesh[3]);
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static long get_long_num_ir(long ir_mapping_table[], const int mesh[3]);
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static int relocate_BZ_grid_address(int bz_grid_address[][3],
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int bz_map[],
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SPGCONST int grid_address[][3],
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const int mesh[3],
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SPGCONST double rec_lattice[3][3],
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const int is_shift[3]);
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static long relocate_long_BZ_grid_address(int bz_grid_address[][3],
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long bz_map[],
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SPGCONST int grid_address[][3],
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const int mesh[3],
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SPGCONST double rec_lattice[3][3],
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const int is_shift[3]);
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static double get_tolerance_for_BZ_reduction(SPGCONST double rec_lattice[3][3],
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const int mesh[3]);
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static int check_mesh_symmetry(const int mesh[3],
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const int is_shift[3],
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const MatINT *rot_reciprocal);
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/* grid_address (e.g. 4x4x4 mesh, unless GRID_ORDER_XYZ is defined) */
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/* [[ 0 0 0] */
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/* [ 1 0 0] */
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/* [ 2 0 0] */
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/* [-1 0 0] */
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/* [ 0 1 0] */
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/* [ 1 1 0] */
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/* [ 2 1 0] */
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/* [-1 1 0] */
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/* .... ] */
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/* */
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/* Each value of 'map' correspnds to the index of grid_point. */
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int kpt_get_irreducible_reciprocal_mesh(int grid_address[][3],
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int ir_mapping_table[],
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const int mesh[3],
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const int is_shift[3],
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const MatINT *rot_reciprocal)
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{
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int num_ir;
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num_ir = get_ir_reciprocal_mesh(grid_address,
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ir_mapping_table,
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mesh,
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is_shift,
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rot_reciprocal);
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return num_ir;
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}
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long kpt_get_long_irreducible_reciprocal_mesh(int grid_address[][3],
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long ir_mapping_table[],
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const int mesh[3],
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const int is_shift[3],
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const MatINT *rot_reciprocal)
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{
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long num_ir;
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num_ir = get_long_ir_reciprocal_mesh(grid_address,
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ir_mapping_table,
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mesh,
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is_shift,
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rot_reciprocal);
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return num_ir;
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}
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int kpt_get_stabilized_reciprocal_mesh(int grid_address[][3],
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int ir_mapping_table[],
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const int mesh[3],
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const int is_shift[3],
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const int is_time_reversal,
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const MatINT * rotations,
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const int num_q,
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SPGCONST double qpoints[][3])
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{
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int num_ir;
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MatINT *rot_reciprocal, *rot_reciprocal_q;
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double tolerance;
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rot_reciprocal = NULL;
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rot_reciprocal_q = NULL;
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rot_reciprocal = get_point_group_reciprocal(rotations, is_time_reversal);
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tolerance = 0.01 / (mesh[0] + mesh[1] + mesh[2]);
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rot_reciprocal_q = get_point_group_reciprocal_with_q(rot_reciprocal,
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tolerance,
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num_q,
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qpoints);
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num_ir = get_ir_reciprocal_mesh(grid_address,
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ir_mapping_table,
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mesh,
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is_shift,
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rot_reciprocal_q);
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mat_free_MatINT(rot_reciprocal_q);
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rot_reciprocal_q = NULL;
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mat_free_MatINT(rot_reciprocal);
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rot_reciprocal = NULL;
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return num_ir;
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}
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long kpt_get_long_stabilized_reciprocal_mesh(int grid_address[][3],
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long ir_mapping_table[],
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const int mesh[3],
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const int is_shift[3],
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const int is_time_reversal,
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const MatINT * rotations,
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const int num_q,
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SPGCONST double qpoints[][3])
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{
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long num_ir;
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MatINT *rot_reciprocal, *rot_reciprocal_q;
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double tolerance;
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rot_reciprocal = NULL;
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rot_reciprocal_q = NULL;
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rot_reciprocal = get_point_group_reciprocal(rotations, is_time_reversal);
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tolerance = 0.01 / (mesh[0] + mesh[1] + mesh[2]);
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rot_reciprocal_q = get_point_group_reciprocal_with_q(rot_reciprocal,
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tolerance,
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num_q,
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qpoints);
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num_ir = get_long_ir_reciprocal_mesh(grid_address,
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ir_mapping_table,
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mesh,
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is_shift,
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rot_reciprocal_q);
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mat_free_MatINT(rot_reciprocal_q);
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rot_reciprocal_q = NULL;
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mat_free_MatINT(rot_reciprocal);
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rot_reciprocal = NULL;
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return num_ir;
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}
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void kpt_get_grid_points_by_rotations(int rot_grid_points[],
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const int address_orig[3],
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const MatINT * rot_reciprocal,
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const int mesh[3],
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const int is_shift[3])
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{
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int i;
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int address_double_orig[3], address_double[3];
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for (i = 0; i < 3; i++) {
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address_double_orig[i] = address_orig[i] * 2 + is_shift[i];
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}
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for (i = 0; i < rot_reciprocal->size; i++) {
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mat_multiply_matrix_vector_i3(address_double,
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rot_reciprocal->mat[i],
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address_double_orig);
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rot_grid_points[i] = kgd_get_grid_point_double_mesh(address_double, mesh);
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}
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}
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void kpt_get_long_grid_points_by_rotations(long rot_grid_points[],
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const int address_orig[3],
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const MatINT * rot_reciprocal,
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const int mesh[3],
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const int is_shift[3])
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{
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int i;
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int address_double_orig[3], address_double[3];
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for (i = 0; i < 3; i++) {
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address_double_orig[i] = address_orig[i] * 2 + is_shift[i];
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}
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for (i = 0; i < rot_reciprocal->size; i++) {
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mat_multiply_matrix_vector_i3(address_double,
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rot_reciprocal->mat[i],
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address_double_orig);
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rot_grid_points[i] = kgd_get_long_grid_point_double_mesh(address_double, mesh);
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}
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}
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void kpt_get_BZ_grid_points_by_rotations(int rot_grid_points[],
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const int address_orig[3],
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const MatINT * rot_reciprocal,
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const int mesh[3],
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const int is_shift[3],
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const int bz_map[])
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{
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int i;
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int address_double_orig[3], address_double[3], bzmesh[3];
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for (i = 0; i < 3; i++) {
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bzmesh[i] = mesh[i] * 2;
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address_double_orig[i] = address_orig[i] * 2 + is_shift[i];
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}
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for (i = 0; i < rot_reciprocal->size; i++) {
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mat_multiply_matrix_vector_i3(address_double,
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rot_reciprocal->mat[i],
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address_double_orig);
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rot_grid_points[i] =
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bz_map[kgd_get_grid_point_double_mesh(address_double, bzmesh)];
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}
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}
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void kpt_get_long_BZ_grid_points_by_rotations(long rot_grid_points[],
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const int address_orig[3],
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const MatINT * rot_reciprocal,
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const int mesh[3],
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const int is_shift[3],
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const long bz_map[])
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{
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int i;
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int address_double_orig[3], address_double[3], bzmesh[3];
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for (i = 0; i < 3; i++) {
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bzmesh[i] = mesh[i] * 2;
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address_double_orig[i] = address_orig[i] * 2 + is_shift[i];
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}
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for (i = 0; i < rot_reciprocal->size; i++) {
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mat_multiply_matrix_vector_i3(address_double,
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rot_reciprocal->mat[i],
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address_double_orig);
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rot_grid_points[i] =
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bz_map[kgd_get_long_grid_point_double_mesh(address_double, bzmesh)];
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}
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}
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int kpt_relocate_BZ_grid_address(int bz_grid_address[][3],
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int bz_map[],
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SPGCONST int grid_address[][3],
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const int mesh[3],
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SPGCONST double rec_lattice[3][3],
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const int is_shift[3])
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{
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return relocate_BZ_grid_address(bz_grid_address,
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bz_map,
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grid_address,
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mesh,
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rec_lattice,
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is_shift);
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}
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long kpt_relocate_long_BZ_grid_address(int bz_grid_address[][3],
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long bz_map[],
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SPGCONST int grid_address[][3],
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const int mesh[3],
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SPGCONST double rec_lattice[3][3],
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const int is_shift[3])
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{
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return relocate_long_BZ_grid_address(bz_grid_address,
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bz_map,
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grid_address,
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mesh,
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rec_lattice,
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is_shift);
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}
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MatINT *kpt_get_point_group_reciprocal(const MatINT * rotations,
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const int is_time_reversal)
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{
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return get_point_group_reciprocal(rotations, is_time_reversal);
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}
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MatINT *kpt_get_point_group_reciprocal_with_q(const MatINT * rot_reciprocal,
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const double symprec,
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const int num_q,
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SPGCONST double qpoints[][3])
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{
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return get_point_group_reciprocal_with_q(rot_reciprocal,
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symprec,
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num_q,
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qpoints);
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}
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/* Return NULL if failed */
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static MatINT *get_point_group_reciprocal(const MatINT * rotations,
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const int is_time_reversal)
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{
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int i, j, num_rot;
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MatINT *rot_reciprocal, *rot_return;
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int *unique_rot;
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SPGCONST int inversion[3][3] = {
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{-1, 0, 0 },
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{ 0,-1, 0 },
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{ 0, 0,-1 }
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};
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|
|
rot_reciprocal = NULL;
|
|
rot_return = NULL;
|
|
unique_rot = NULL;
|
|
|
|
if (is_time_reversal) {
|
|
if ((rot_reciprocal = mat_alloc_MatINT(rotations->size * 2)) == NULL) {
|
|
return NULL;
|
|
}
|
|
} else {
|
|
if ((rot_reciprocal = mat_alloc_MatINT(rotations->size)) == NULL) {
|
|
return NULL;
|
|
}
|
|
}
|
|
|
|
if ((unique_rot = (int*)malloc(sizeof(int) * rot_reciprocal->size)) == NULL) {
|
|
warning_print("spglib: Memory of unique_rot could not be allocated.");
|
|
mat_free_MatINT(rot_reciprocal);
|
|
rot_reciprocal = NULL;
|
|
return NULL;
|
|
}
|
|
|
|
for (i = 0; i < rot_reciprocal->size; i++) {
|
|
unique_rot[i] = -1;
|
|
}
|
|
|
|
for (i = 0; i < rotations->size; i++) {
|
|
mat_transpose_matrix_i3(rot_reciprocal->mat[i], rotations->mat[i]);
|
|
|
|
if (is_time_reversal) {
|
|
mat_multiply_matrix_i3(rot_reciprocal->mat[rotations->size+i],
|
|
inversion,
|
|
rot_reciprocal->mat[i]);
|
|
}
|
|
}
|
|
|
|
num_rot = 0;
|
|
for (i = 0; i < rot_reciprocal->size; i++) {
|
|
for (j = 0; j < num_rot; j++) {
|
|
if (mat_check_identity_matrix_i3(rot_reciprocal->mat[unique_rot[j]],
|
|
rot_reciprocal->mat[i])) {
|
|
goto escape;
|
|
}
|
|
}
|
|
unique_rot[num_rot] = i;
|
|
num_rot++;
|
|
escape:
|
|
;
|
|
}
|
|
|
|
if ((rot_return = mat_alloc_MatINT(num_rot)) != NULL) {
|
|
for (i = 0; i < num_rot; i++) {
|
|
mat_copy_matrix_i3(rot_return->mat[i], rot_reciprocal->mat[unique_rot[i]]);
|
|
}
|
|
}
|
|
|
|
free(unique_rot);
|
|
unique_rot = NULL;
|
|
mat_free_MatINT(rot_reciprocal);
|
|
rot_reciprocal = NULL;
|
|
|
|
return rot_return;
|
|
}
|
|
|
|
/* Return NULL if failed */
|
|
static MatINT *get_point_group_reciprocal_with_q(const MatINT * rot_reciprocal,
|
|
const double symprec,
|
|
const int num_q,
|
|
SPGCONST double qpoints[][3])
|
|
{
|
|
int i, j, k, l, is_all_ok, num_rot;
|
|
int *ir_rot;
|
|
double q_rot[3], diff[3];
|
|
MatINT * rot_reciprocal_q;
|
|
|
|
ir_rot = NULL;
|
|
rot_reciprocal_q = NULL;
|
|
is_all_ok = 0;
|
|
num_rot = 0;
|
|
|
|
if ((ir_rot = (int*)malloc(sizeof(int) * rot_reciprocal->size)) == NULL) {
|
|
warning_print("spglib: Memory of ir_rot could not be allocated.");
|
|
return NULL;
|
|
}
|
|
|
|
for (i = 0; i < rot_reciprocal->size; i++) {
|
|
ir_rot[i] = -1;
|
|
}
|
|
for (i = 0; i < rot_reciprocal->size; i++) {
|
|
for (j = 0; j < num_q; j++) {
|
|
is_all_ok = 0;
|
|
mat_multiply_matrix_vector_id3(q_rot,
|
|
rot_reciprocal->mat[i],
|
|
qpoints[j]);
|
|
|
|
for (k = 0; k < num_q; k++) {
|
|
for (l = 0; l < 3; l++) {
|
|
diff[l] = q_rot[l] - qpoints[k][l];
|
|
diff[l] -= mat_Nint(diff[l]);
|
|
}
|
|
|
|
if (mat_Dabs(diff[0]) < symprec &&
|
|
mat_Dabs(diff[1]) < symprec &&
|
|
mat_Dabs(diff[2]) < symprec) {
|
|
is_all_ok = 1;
|
|
break;
|
|
}
|
|
}
|
|
|
|
if (! is_all_ok) {
|
|
break;
|
|
}
|
|
}
|
|
|
|
if (is_all_ok) {
|
|
ir_rot[num_rot] = i;
|
|
num_rot++;
|
|
}
|
|
}
|
|
|
|
if ((rot_reciprocal_q = mat_alloc_MatINT(num_rot)) != NULL) {
|
|
for (i = 0; i < num_rot; i++) {
|
|
mat_copy_matrix_i3(rot_reciprocal_q->mat[i],
|
|
rot_reciprocal->mat[ir_rot[i]]);
|
|
}
|
|
}
|
|
|
|
free(ir_rot);
|
|
ir_rot = NULL;
|
|
|
|
return rot_reciprocal_q;
|
|
}
|
|
|
|
static int get_ir_reciprocal_mesh(int grid_address[][3],
|
|
int ir_mapping_table[],
|
|
const int mesh[3],
|
|
const int is_shift[3],
|
|
const MatINT *rot_reciprocal)
|
|
{
|
|
if (check_mesh_symmetry(mesh, is_shift, rot_reciprocal)) {
|
|
return get_ir_reciprocal_mesh_normal(grid_address,
|
|
ir_mapping_table,
|
|
mesh,
|
|
is_shift,
|
|
rot_reciprocal);
|
|
} else {
|
|
return get_ir_reciprocal_mesh_distortion(grid_address,
|
|
ir_mapping_table,
|
|
mesh,
|
|
is_shift,
|
|
rot_reciprocal);
|
|
}
|
|
}
|
|
|
|
static long get_long_ir_reciprocal_mesh(int grid_address[][3],
|
|
long ir_mapping_table[],
|
|
const int mesh[3],
|
|
const int is_shift[3],
|
|
const MatINT *rot_reciprocal)
|
|
{
|
|
if (check_mesh_symmetry(mesh, is_shift, rot_reciprocal)) {
|
|
return get_long_ir_reciprocal_mesh_normal(grid_address,
|
|
ir_mapping_table,
|
|
mesh,
|
|
is_shift,
|
|
rot_reciprocal);
|
|
} else {
|
|
return get_long_ir_reciprocal_mesh_distortion(grid_address,
|
|
ir_mapping_table,
|
|
mesh,
|
|
is_shift,
|
|
rot_reciprocal);
|
|
}
|
|
}
|
|
|
|
static int get_ir_reciprocal_mesh_normal(int grid_address[][3],
|
|
int ir_mapping_table[],
|
|
const int mesh[3],
|
|
const int is_shift[3],
|
|
const MatINT *rot_reciprocal)
|
|
{
|
|
/* In the following loop, mesh is doubled. */
|
|
/* Even and odd mesh numbers correspond to */
|
|
/* is_shift[i] are 0 or 1, respectively. */
|
|
/* is_shift = [0,0,0] gives Gamma center mesh. */
|
|
/* grid: reducible grid points */
|
|
/* ir_mapping_table: the mapping from each point to ir-point. */
|
|
|
|
int i, j, grid_point_rot;
|
|
int address_double[3], address_double_rot[3];
|
|
|
|
kgd_get_all_grid_addresses(grid_address, mesh);
|
|
|
|
#pragma omp parallel for private(j, grid_point_rot, address_double, address_double_rot)
|
|
for (i = 0; i < mesh[0] * mesh[1] * mesh[2]; i++) {
|
|
kgd_get_grid_address_double_mesh(address_double,
|
|
grid_address[i],
|
|
mesh,
|
|
is_shift);
|
|
ir_mapping_table[i] = i;
|
|
for (j = 0; j < rot_reciprocal->size; j++) {
|
|
mat_multiply_matrix_vector_i3(address_double_rot,
|
|
rot_reciprocal->mat[j],
|
|
address_double);
|
|
grid_point_rot = kgd_get_grid_point_double_mesh(address_double_rot, mesh);
|
|
if (grid_point_rot < ir_mapping_table[i]) {
|
|
#ifdef _OPENMP
|
|
ir_mapping_table[i] = grid_point_rot;
|
|
#else
|
|
ir_mapping_table[i] = ir_mapping_table[grid_point_rot];
|
|
break;
|
|
#endif
|
|
}
|
|
}
|
|
}
|
|
|
|
return get_num_ir(ir_mapping_table, mesh);
|
|
}
|
|
|
|
static long get_long_ir_reciprocal_mesh_normal(int grid_address[][3],
|
|
long ir_mapping_table[],
|
|
const int mesh[3],
|
|
const int is_shift[3],
|
|
const MatINT *rot_reciprocal)
|
|
{
|
|
/* In the following loop, mesh is doubled. */
|
|
/* Even and odd mesh numbers correspond to */
|
|
/* is_shift[i] are 0 or 1, respectively. */
|
|
/* is_shift = [0,0,0] gives Gamma center mesh. */
|
|
/* grid: reducible grid points */
|
|
/* ir_mapping_table: the mapping from each point to ir-point. */
|
|
|
|
int j;
|
|
long i, grid_point_rot;
|
|
int address_double[3], address_double_rot[3];
|
|
|
|
kgd_get_all_grid_addresses(grid_address, mesh);
|
|
|
|
#pragma omp parallel for private(j, grid_point_rot, address_double, address_double_rot)
|
|
for (i = 0; i < mesh[0] * mesh[1] * mesh[2]; i++) {
|
|
kgd_get_grid_address_double_mesh(address_double,
|
|
grid_address[i],
|
|
mesh,
|
|
is_shift);
|
|
ir_mapping_table[i] = i;
|
|
for (j = 0; j < rot_reciprocal->size; j++) {
|
|
mat_multiply_matrix_vector_i3(address_double_rot,
|
|
rot_reciprocal->mat[j],
|
|
address_double);
|
|
grid_point_rot = kgd_get_long_grid_point_double_mesh(address_double_rot, mesh);
|
|
if (grid_point_rot < ir_mapping_table[i]) {
|
|
#ifdef _OPENMP
|
|
ir_mapping_table[i] = grid_point_rot;
|
|
#else
|
|
ir_mapping_table[i] = ir_mapping_table[grid_point_rot];
|
|
break;
|
|
#endif
|
|
}
|
|
}
|
|
}
|
|
|
|
return get_long_num_ir(ir_mapping_table, mesh);
|
|
}
|
|
|
|
static int get_ir_reciprocal_mesh_distortion(int grid_address[][3],
|
|
int ir_mapping_table[],
|
|
const int mesh[3],
|
|
const int is_shift[3],
|
|
const MatINT *rot_reciprocal)
|
|
{
|
|
int i, j, k, grid_point_rot, indivisible;
|
|
int address_double[3], address_double_rot[3], divisor[3];
|
|
|
|
kgd_get_all_grid_addresses(grid_address, mesh);
|
|
|
|
for (i = 0; i < 3; i++) {
|
|
divisor[i] = mesh[(i + 1) % 3] * mesh[(i + 2) % 3];
|
|
}
|
|
|
|
#pragma omp parallel for private(j, k, grid_point_rot, address_double, address_double_rot)
|
|
for (i = 0; i < mesh[0] * mesh[1] * mesh[2]; i++) {
|
|
kgd_get_grid_address_double_mesh(address_double,
|
|
grid_address[i],
|
|
mesh,
|
|
is_shift);
|
|
for (j = 0; j < 3; j++) {
|
|
address_double[j] *= divisor[j];
|
|
}
|
|
ir_mapping_table[i] = i;
|
|
for (j = 0; j < rot_reciprocal->size; j++) {
|
|
mat_multiply_matrix_vector_i3(address_double_rot,
|
|
rot_reciprocal->mat[j],
|
|
address_double);
|
|
for (k = 0; k < 3; k++) {
|
|
indivisible = address_double_rot[k] % divisor[k];
|
|
if (indivisible) {break;}
|
|
address_double_rot[k] /= divisor[k];
|
|
if ((address_double_rot[k] % 2 != 0 && is_shift[k] == 0) ||
|
|
(address_double_rot[k] % 2 == 0 && is_shift[k] == 1)) {
|
|
indivisible = 1;
|
|
break;
|
|
}
|
|
}
|
|
if (indivisible) {continue;}
|
|
grid_point_rot = kgd_get_grid_point_double_mesh(address_double_rot, mesh);
|
|
if (grid_point_rot < ir_mapping_table[i]) {
|
|
#ifdef _OPENMP
|
|
ir_mapping_table[i] = grid_point_rot;
|
|
#else
|
|
ir_mapping_table[i] = ir_mapping_table[grid_point_rot];
|
|
break;
|
|
#endif
|
|
}
|
|
}
|
|
}
|
|
|
|
return get_num_ir(ir_mapping_table, mesh);
|
|
}
|
|
|
|
static long get_long_ir_reciprocal_mesh_distortion(int grid_address[][3],
|
|
long ir_mapping_table[],
|
|
const int mesh[3],
|
|
const int is_shift[3],
|
|
const MatINT *rot_reciprocal)
|
|
{
|
|
int j, k, indivisible;
|
|
long i, grid_point_rot;
|
|
int address_double[3], address_double_rot[3], divisor[3];
|
|
|
|
kgd_get_all_grid_addresses(grid_address, mesh);
|
|
|
|
for (j = 0; j < 3; j++) {
|
|
divisor[j] = mesh[(j + 1) % 3] * mesh[(j + 2) % 3];
|
|
}
|
|
|
|
#pragma omp parallel for private(j, k, grid_point_rot, address_double, address_double_rot)
|
|
for (i = 0; i < mesh[0] * mesh[1] * mesh[2]; i++) {
|
|
kgd_get_grid_address_double_mesh(address_double,
|
|
grid_address[i],
|
|
mesh,
|
|
is_shift);
|
|
for (j = 0; j < 3; j++) {
|
|
address_double[j] *= divisor[j];
|
|
}
|
|
ir_mapping_table[i] = i;
|
|
for (j = 0; j < rot_reciprocal->size; j++) {
|
|
mat_multiply_matrix_vector_i3(address_double_rot,
|
|
rot_reciprocal->mat[j],
|
|
address_double);
|
|
for (k = 0; k < 3; k++) {
|
|
indivisible = address_double_rot[k] % divisor[k];
|
|
if (indivisible) {break;}
|
|
address_double_rot[k] /= divisor[k];
|
|
if ((address_double_rot[k] % 2 != 0 && is_shift[k] == 0) ||
|
|
(address_double_rot[k] % 2 == 0 && is_shift[k] == 1)) {
|
|
indivisible = 1;
|
|
break;
|
|
}
|
|
}
|
|
if (indivisible) {continue;}
|
|
grid_point_rot = kgd_get_grid_point_double_mesh(address_double_rot, mesh);
|
|
if (grid_point_rot < ir_mapping_table[i]) {
|
|
#ifdef _OPENMP
|
|
ir_mapping_table[i] = grid_point_rot;
|
|
#else
|
|
ir_mapping_table[i] = ir_mapping_table[grid_point_rot];
|
|
break;
|
|
#endif
|
|
}
|
|
}
|
|
}
|
|
|
|
return get_long_num_ir(ir_mapping_table, mesh);
|
|
}
|
|
|
|
static int get_num_ir(int ir_mapping_table[], const int mesh[3])
|
|
{
|
|
int i, num_ir;
|
|
|
|
num_ir = 0;
|
|
|
|
#pragma omp parallel for reduction(+:num_ir)
|
|
for (i = 0; i < mesh[0] * mesh[1] * mesh[2]; i++) {
|
|
if (ir_mapping_table[i] == i) {
|
|
num_ir++;
|
|
}
|
|
}
|
|
|
|
#ifdef _OPENMP
|
|
for (i = 0; i < mesh[0] * mesh[1] * mesh[2]; i++) {
|
|
ir_mapping_table[i] = ir_mapping_table[ir_mapping_table[i]];
|
|
}
|
|
#endif
|
|
|
|
return num_ir;
|
|
}
|
|
|
|
static long get_long_num_ir(long ir_mapping_table[], const int mesh[3])
|
|
{
|
|
long i, num_ir;
|
|
|
|
num_ir = 0;
|
|
|
|
#pragma omp parallel for reduction(+:num_ir)
|
|
for (i = 0; i < mesh[0] * mesh[1] * mesh[2]; i++) {
|
|
if (ir_mapping_table[i] == i) {
|
|
num_ir++;
|
|
}
|
|
}
|
|
|
|
#ifdef _OPENMP
|
|
for (i = 0; i < mesh[0] * mesh[1] * mesh[2]; i++) {
|
|
ir_mapping_table[i] = ir_mapping_table[ir_mapping_table[i]];
|
|
}
|
|
#endif
|
|
|
|
return num_ir;
|
|
}
|
|
|
|
/* Relocate grid addresses to first Brillouin zone */
|
|
/* bz_grid_address[prod(mesh + 1)][3] */
|
|
/* bz_map[prod(mesh * 2)] */
|
|
static int relocate_BZ_grid_address(int bz_grid_address[][3],
|
|
int bz_map[],
|
|
SPGCONST int grid_address[][3],
|
|
const int mesh[3],
|
|
SPGCONST double rec_lattice[3][3],
|
|
const int is_shift[3])
|
|
{
|
|
double tolerance, min_distance;
|
|
double q_vector[3], distance[KPT_NUM_BZ_SEARCH_SPACE];
|
|
int bzmesh[3], bz_address_double[3];
|
|
int i, j, k, min_index, boundary_num_gp, total_num_gp, bzgp, gp;
|
|
|
|
tolerance = get_tolerance_for_BZ_reduction(rec_lattice, mesh);
|
|
for (i = 0; i < 3; i++) {
|
|
bzmesh[i] = mesh[i] * 2;
|
|
}
|
|
for (i = 0; i < bzmesh[0] * bzmesh[1] * bzmesh[2]; i++) {
|
|
bz_map[i] = -1;
|
|
}
|
|
|
|
boundary_num_gp = 0;
|
|
total_num_gp = mesh[0] * mesh[1] * mesh[2];
|
|
|
|
/* Multithreading doesn't work for this loop since gp calculated */
|
|
/* with boundary_num_gp is unstable to store bz_grid_address. */
|
|
for (i = 0; i < total_num_gp; i++) {
|
|
for (j = 0; j < KPT_NUM_BZ_SEARCH_SPACE; j++) {
|
|
for (k = 0; k < 3; k++) {
|
|
q_vector[k] =
|
|
((grid_address[i][k] + bz_search_space[j][k] * mesh[k]) * 2 +
|
|
is_shift[k]) / ((double)mesh[k]) / 2;
|
|
}
|
|
mat_multiply_matrix_vector_d3(q_vector, rec_lattice, q_vector);
|
|
distance[j] = mat_norm_squared_d3(q_vector);
|
|
}
|
|
min_distance = distance[0];
|
|
min_index = 0;
|
|
for (j = 1; j < KPT_NUM_BZ_SEARCH_SPACE; j++) {
|
|
if (distance[j] < min_distance) {
|
|
min_distance = distance[j];
|
|
min_index = j;
|
|
}
|
|
}
|
|
|
|
for (j = 0; j < KPT_NUM_BZ_SEARCH_SPACE; j++) {
|
|
if (distance[j] < min_distance + tolerance) {
|
|
if (j == min_index) {
|
|
gp = i;
|
|
} else {
|
|
gp = boundary_num_gp + total_num_gp;
|
|
}
|
|
|
|
for (k = 0; k < 3; k++) {
|
|
bz_grid_address[gp][k] =
|
|
grid_address[i][k] + bz_search_space[j][k] * mesh[k];
|
|
bz_address_double[k] = bz_grid_address[gp][k] * 2 + is_shift[k];
|
|
}
|
|
bzgp = kgd_get_grid_point_double_mesh(bz_address_double, bzmesh);
|
|
bz_map[bzgp] = gp;
|
|
if (j != min_index) {
|
|
boundary_num_gp++;
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
return boundary_num_gp + total_num_gp;
|
|
}
|
|
|
|
static long relocate_long_BZ_grid_address(int bz_grid_address[][3],
|
|
long bz_map[],
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SPGCONST int grid_address[][3],
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const int mesh[3],
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SPGCONST double rec_lattice[3][3],
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const int is_shift[3])
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{
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double tolerance, min_distance;
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double q_vector[3], distance[KPT_NUM_BZ_SEARCH_SPACE];
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int bzmesh[3], bz_address_double[3];
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long i, boundary_num_gp, total_num_gp, bzgp, gp;
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int j, k, min_index;
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tolerance = get_tolerance_for_BZ_reduction(rec_lattice, mesh);
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for (j = 0; j < 3; j++) {
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bzmesh[j] = mesh[j] * 2;
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}
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for (i = 0; i < bzmesh[0] * bzmesh[1] * bzmesh[2]; i++) {
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bz_map[i] = -1;
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}
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boundary_num_gp = 0;
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total_num_gp = mesh[0] * mesh[1] * mesh[2];
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/* Multithreading doesn't work for this loop since gp calculated */
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/* with boundary_num_gp is unstable to store bz_grid_address. */
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for (i = 0; i < total_num_gp; i++) {
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for (j = 0; j < KPT_NUM_BZ_SEARCH_SPACE; j++) {
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for (k = 0; k < 3; k++) {
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q_vector[k] =
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((grid_address[i][k] + bz_search_space[j][k] * mesh[k]) * 2 +
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is_shift[k]) / ((double)mesh[k]) / 2;
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}
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mat_multiply_matrix_vector_d3(q_vector, rec_lattice, q_vector);
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distance[j] = mat_norm_squared_d3(q_vector);
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}
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min_distance = distance[0];
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min_index = 0;
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for (j = 1; j < KPT_NUM_BZ_SEARCH_SPACE; j++) {
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if (distance[j] < min_distance) {
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min_distance = distance[j];
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min_index = j;
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}
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}
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for (j = 0; j < KPT_NUM_BZ_SEARCH_SPACE; j++) {
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if (distance[j] < min_distance + tolerance) {
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if (j == min_index) {
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gp = i;
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} else {
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gp = boundary_num_gp + total_num_gp;
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}
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for (k = 0; k < 3; k++) {
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bz_grid_address[gp][k] =
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grid_address[i][k] + bz_search_space[j][k] * mesh[k];
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bz_address_double[k] = bz_grid_address[gp][k] * 2 + is_shift[k];
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}
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bzgp = kgd_get_long_grid_point_double_mesh(bz_address_double, bzmesh);
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bz_map[bzgp] = gp;
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if (j != min_index) {
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boundary_num_gp++;
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}
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}
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}
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}
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return boundary_num_gp + total_num_gp;
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}
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static double get_tolerance_for_BZ_reduction(SPGCONST double rec_lattice[3][3],
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const int mesh[3])
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{
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int i, j;
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double tolerance;
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double length[3];
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for (i = 0; i < 3; i++) {
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length[i] = 0;
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for (j = 0; j < 3; j++) {
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length[i] += rec_lattice[j][i] * rec_lattice[j][i];
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}
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length[i] /= mesh[i] * mesh[i];
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}
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tolerance = length[0];
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for (i = 1; i < 3; i++) {
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if (tolerance < length[i]) {
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tolerance = length[i];
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}
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}
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tolerance *= 0.01;
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return tolerance;
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}
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static int check_mesh_symmetry(const int mesh[3],
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const int is_shift[3],
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const MatINT *rot_reciprocal)
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{
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int i;
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int eq[3];
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eq[0] = 0; /* a=b */
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eq[1] = 0; /* b=c */
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eq[2] = 0; /* c=a */
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for (i = 0; i < rot_reciprocal->size; i++) {
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if (rot_reciprocal->mat[i][0][0] == 0 &&
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rot_reciprocal->mat[i][1][0] == 1 &&
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rot_reciprocal->mat[i][2][0] == 0) {eq[0] = 1;}
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if (rot_reciprocal->mat[i][0][0] == 0 &&
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rot_reciprocal->mat[i][1][0] == 0 &&
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rot_reciprocal->mat[i][2][0] == 1) {eq[2] = 1;}
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if (rot_reciprocal->mat[i][0][1] == 0 &&
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rot_reciprocal->mat[i][1][1] == 0 &&
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rot_reciprocal->mat[i][2][1] == 1) {eq[1] = 1;}
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}
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return (((eq[0] && mesh[0] == mesh[1] && is_shift[0] == is_shift[1]) || (!eq[0])) &&
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((eq[1] && mesh[1] == mesh[2] && is_shift[1] == is_shift[2]) || (!eq[1])) &&
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((eq[2] && mesh[2] == mesh[0] && is_shift[2] == is_shift[0]) || (!eq[2])));
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}
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