mirror of https://github.com/phonopy/phonopy.git
q-triplets codes in spglib were moved to phonopy
This commit is contained in:
Atsushi Togo
parent
57e9eb63d7
commit
470f6eb440
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@ -0,0 +1,115 @@
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/* Copyright (C) 2015 Atsushi Togo */
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/* All rights reserved. */
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/* These codes were originally parts of spglib, but only develped */
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/* and used for phono3py. Therefore these were moved from spglib to */
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/* phono3py. This file is part of phonopy. */
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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 */
|
||||
/* notice, this list of conditions and the following disclaimer. */
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||||
|
||||
/* * 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. */
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||||
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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 */
|
||||
/* 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 */
|
||||
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
|
||||
/* 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 "spglib_h/mathfunc.h"
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#include "triplet_h/triplet.h"
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#include "triplet_h/triplet_kpoint.h"
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static int get_triplets_reciprocal_mesh_at_q(int map_triplets[],
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int map_q[],
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int grid_address[][3],
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const int grid_point,
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const int mesh[3],
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const int is_time_reversal,
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const int num_rot,
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SPGCONST int rotations[][3][3]);
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int spg_get_BZ_triplets_at_q(int triplets[][3],
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const int grid_point,
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SPGCONST int bz_grid_address[][3],
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const int bz_map[],
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const int map_triplets[],
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const int num_map_triplets,
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const int mesh[3])
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{
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return tpk_get_BZ_triplets_at_q(triplets,
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grid_point,
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bz_grid_address,
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bz_map,
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map_triplets,
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num_map_triplets,
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mesh);
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}
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int spg_get_triplets_reciprocal_mesh_at_q(int map_triplets[],
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int map_q[],
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int grid_address[][3],
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const int grid_point,
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const int mesh[3],
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const int is_time_reversal,
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const int num_rot,
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SPGCONST int rotations[][3][3])
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{
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return get_triplets_reciprocal_mesh_at_q(map_triplets,
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map_q,
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grid_address,
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grid_point,
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mesh,
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is_time_reversal,
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num_rot,
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rotations);
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}
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static int get_triplets_reciprocal_mesh_at_q(int map_triplets[],
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int map_q[],
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int grid_address[][3],
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const int grid_point,
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const int mesh[3],
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const int is_time_reversal,
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const int num_rot,
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SPGCONST int rotations[][3][3])
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{
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MatINT *rot_real;
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int i, num_ir;
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rot_real = mat_alloc_MatINT(num_rot);
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for (i = 0; i < num_rot; i++) {
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mat_copy_matrix_i3(rot_real->mat[i], rotations[i]);
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}
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num_ir = tpk_get_ir_triplets_at_q(map_triplets,
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map_q,
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grid_address,
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grid_point,
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mesh,
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is_time_reversal,
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rot_real);
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mat_free_MatINT(rot_real);
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return num_ir;
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}
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@ -0,0 +1,330 @@
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/* Copyright (C) 2015 Atsushi Togo */
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/* All rights reserved. */
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/* These codes were originally parts of spglib, but only develped */
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/* and used for phono3py. Therefore these were moved from spglib to */
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/* phono3py. This file is part of phonopy. */
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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 */
|
||||
/* are met: */
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||||
|
||||
/* * 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. */
|
||||
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/* * 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 */
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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 "spglib_h/mathfunc.h"
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#include "spglib_h/kpoint.h"
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#include "triplet_h/triplet_kpoint.h"
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static void grid_point_to_address_double(int address_double[3],
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const int grid_point,
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const int mesh[3],
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const int is_shift[3]);
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static int get_ir_triplets_at_q(int map_triplets[],
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int map_q[],
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int grid_address[][3],
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const int grid_point,
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const int mesh[3],
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const MatINT * rot_reciprocal);
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static int get_BZ_triplets_at_q(int triplets[][3],
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const int grid_point,
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SPGCONST int bz_grid_address[][3],
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const int bz_map[],
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const int map_triplets[],
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const int num_map_triplets,
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const int mesh[3]);
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static int get_third_q_of_triplets_at_q(int bz_address[3][3],
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const int q_index,
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const int bz_map[],
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const int mesh[3],
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const int bzmesh[3]);
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int tpk_get_ir_triplets_at_q(int map_triplets[],
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int map_q[],
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int grid_address[][3],
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const int grid_point,
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const int mesh[3],
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const int is_time_reversal,
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const MatINT * rotations)
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{
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int num_ir;
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MatINT *rot_reciprocal;
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rot_reciprocal = kpt_get_point_group_reciprocal(rotations, is_time_reversal);
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num_ir = get_ir_triplets_at_q(map_triplets,
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map_q,
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grid_address,
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grid_point,
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mesh,
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rot_reciprocal);
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mat_free_MatINT(rot_reciprocal);
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return num_ir;
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}
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int tpk_get_BZ_triplets_at_q(int triplets[][3],
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const int grid_point,
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SPGCONST int bz_grid_address[][3],
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const int bz_map[],
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const int map_triplets[],
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const int num_map_triplets,
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const int mesh[3])
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{
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return get_BZ_triplets_at_q(triplets,
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grid_point,
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bz_grid_address,
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bz_map,
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map_triplets,
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num_map_triplets,
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mesh);
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}
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static int get_ir_triplets_at_q(int map_triplets[],
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int map_q[],
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int grid_address[][3],
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const int grid_point,
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const int mesh[3],
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const MatINT * rot_reciprocal)
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{
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int i, j, num_grid, q_2, num_ir_q, num_ir_triplets, ir_grid_point;
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int mesh_double[3], is_shift[3];
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int address_double0[3], address_double1[3], address_double2[3];
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int *ir_grid_points, *third_q;
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double tolerance;
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double stabilizer_q[1][3];
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MatINT *rot_reciprocal_q;
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tolerance = 0.01 / (mesh[0] + mesh[1] + mesh[2]);
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num_grid = mesh[0] * mesh[1] * mesh[2];
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for (i = 0; i < 3; i++) {
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/* Only consider the gamma-point */
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is_shift[i] = 0;
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mesh_double[i] = mesh[i] * 2;
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}
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/* Search irreducible q-points (map_q) with a stabilizer */
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/* q */
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grid_point_to_address_double(address_double0, grid_point, mesh, is_shift);
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for (i = 0; i < 3; i++) {
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stabilizer_q[0][i] =
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(double)address_double0[i] / mesh_double[i] - (address_double0[i] > mesh[i]);
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}
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rot_reciprocal_q = kpt_get_point_group_reciprocal_with_q(rot_reciprocal,
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tolerance,
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1,
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stabilizer_q);
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num_ir_q = kpt_get_irreducible_reciprocal_mesh(grid_address,
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map_q,
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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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third_q = (int*) malloc(sizeof(int) * num_ir_q);
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ir_grid_points = (int*) malloc(sizeof(int) * num_ir_q);
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num_ir_q = 0;
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for (i = 0; i < num_grid; i++) {
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if (map_q[i] == i) {
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ir_grid_points[num_ir_q] = i;
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num_ir_q++;
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}
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map_triplets[i] = -1;
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}
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#pragma omp parallel for private(j, address_double1, address_double2)
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for (i = 0; i < num_ir_q; i++) {
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grid_point_to_address_double(address_double1,
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ir_grid_points[i],
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mesh,
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is_shift); /* q' */
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for (j = 0; j < 3; j++) { /* q'' */
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address_double2[j] = - address_double0[j] - address_double1[j];
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}
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third_q[i] = kpt_get_grid_point_double_mesh(address_double2, mesh);
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}
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num_ir_triplets = 0;
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for (i = 0; i < num_ir_q; i++) {
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ir_grid_point = ir_grid_points[i];
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q_2 = third_q[i];
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if (map_triplets[map_q[q_2]] > -1) {
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map_triplets[ir_grid_point] = map_q[q_2];
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} else {
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map_triplets[ir_grid_point] = ir_grid_point;
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num_ir_triplets++;
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}
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}
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#pragma omp parallel for
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for (i = 0; i < num_grid; i++) {
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map_triplets[i] = map_triplets[map_q[i]];
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}
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free(third_q);
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third_q = NULL;
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free(ir_grid_points);
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ir_grid_points = NULL;
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return num_ir_triplets;
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}
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static int get_BZ_triplets_at_q(int triplets[][3],
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const int grid_point,
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SPGCONST int bz_grid_address[][3],
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const int bz_map[],
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const int map_triplets[],
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const int num_map_triplets,
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const int mesh[3])
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{
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int i, j, k, num_ir;
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int bz_address[3][3], bz_address_double[3], bzmesh[3];
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int *ir_grid_points;
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for (i = 0; i < 3; i++) {
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bzmesh[i] = mesh[i] * 2;
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}
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num_ir = 0;
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ir_grid_points = (int*) malloc(sizeof(int) * num_map_triplets);
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for (i = 0; i < num_map_triplets; i++) {
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if (map_triplets[i] == i) {
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ir_grid_points[num_ir] = i;
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num_ir++;
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}
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}
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#pragma omp parallel for private(j, k, bz_address, bz_address_double)
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for (i = 0; i < num_ir; i++) {
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for (j = 0; j < 3; j++) {
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bz_address[0][j] = bz_grid_address[grid_point][j];
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bz_address[1][j] = bz_grid_address[ir_grid_points[i]][j];
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bz_address[2][j] = - bz_address[0][j] - bz_address[1][j];
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}
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for (j = 2; j > -1; j--) {
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if (get_third_q_of_triplets_at_q(bz_address,
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j,
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bz_map,
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mesh,
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bzmesh) == 0) {
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break;
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}
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}
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for (j = 0; j < 3; j++) {
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for (k = 0; k < 3; k++) {
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bz_address_double[k] = bz_address[j][k] * 2;
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}
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triplets[i][j] =
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bz_map[kpt_get_grid_point_double_mesh(bz_address_double, bzmesh)];
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}
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}
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free(ir_grid_points);
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return num_ir;
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}
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static int get_third_q_of_triplets_at_q(int bz_address[3][3],
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const int q_index,
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const int bz_map[],
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const int mesh[3],
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const int bzmesh[3])
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{
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int i, j, smallest_g, smallest_index, sum_g, delta_g[3];
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int bzgp[KPT_NUM_BZ_SEARCH_SPACE], bz_address_double[3];
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mat_modulo_i3(bz_address[q_index], mesh);
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for (i = 0; i < 3; i++) {
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delta_g[i] = 0;
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for (j = 0; j < 3; j++) {
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delta_g[i] += bz_address[j][i];
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}
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delta_g[i] /= mesh[i];
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}
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for (i = 0; i < KPT_NUM_BZ_SEARCH_SPACE; i++) {
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for (j = 0; j < 3; j++) {
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bz_address_double[j] = (bz_address[q_index][j] +
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kpt_bz_search_space[i][j] * mesh[j]) * 2;
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}
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bzgp[i] = bz_map[kpt_get_grid_point_double_mesh(bz_address_double, bzmesh)];
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}
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for (i = 0; i < KPT_NUM_BZ_SEARCH_SPACE; i++) {
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if (bzgp[i] != -1) {
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goto escape;
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}
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}
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escape:
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smallest_g = 4;
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smallest_index = 0;
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||||
|
||||
for (i = 0; i < KPT_NUM_BZ_SEARCH_SPACE; i++) {
|
||||
if (bzgp[i] > -1) { /* q'' is in BZ */
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||||
sum_g = (abs(delta_g[0] + kpt_bz_search_space[i][0]) +
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abs(delta_g[1] + kpt_bz_search_space[i][1]) +
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abs(delta_g[2] + kpt_bz_search_space[i][2]));
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if (sum_g < smallest_g) {
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smallest_index = i;
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smallest_g = sum_g;
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||||
}
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}
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}
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for (i = 0; i < 3; i++) {
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bz_address[q_index][i] += kpt_bz_search_space[smallest_index][i] * mesh[i];
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}
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||||
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return smallest_g;
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||||
}
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|
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static void grid_point_to_address_double(int address_double[3],
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const int grid_point,
|
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const int mesh[3],
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||||
const int is_shift[3])
|
||||
{
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int i;
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int address[3];
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|
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#ifndef GRID_ORDER_XYZ
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||||
address[2] = grid_point / (mesh[0] * mesh[1]);
|
||||
address[1] = (grid_point - address[2] * mesh[0] * mesh[1]) / mesh[0];
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||||
address[0] = grid_point % mesh[0];
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#else
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||||
address[0] = grid_point / (mesh[1] * mesh[2]);
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address[1] = (grid_point - address[0] * mesh[1] * mesh[2]) / mesh[2];
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address[2] = grid_point % mesh[2];
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#endif
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||||
|
||||
for (i = 0; i < 3; i++) {
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||||
address_double[i] = address[i] * 2 + is_shift[i];
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -0,0 +1,57 @@
|
|||
/* 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_kpoint_H__
|
||||
#define __triplet_kpoint_H__
|
||||
|
||||
#include "mathfunc.h"
|
||||
|
||||
int tpk_get_ir_triplets_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 MatINT * rotations);
|
||||
int tpk_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
|
||||
Loading…
Reference in New Issue