mirror of https://github.com/phonopy/phono3py.git
287 lines
12 KiB
C
287 lines
12 KiB
C
/* Copyright (C) 2015 Atsushi Togo */
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/* All rights reserved. */
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/* 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 */
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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 "collision_matrix.h"
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#include <math.h>
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#include <stdio.h>
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#include <stdlib.h>
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#include "funcs.h"
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#include "phonoc_array.h"
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static void get_collision_matrix(
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double *collision_matrix, const double *fc3_normal_squared,
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const long num_band0, const long num_band, const double *frequencies,
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const long (*triplets)[3], const long *triplets_map, const long num_gp,
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const long *map_q, const long *rot_grid_points, const long num_ir_gp,
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const long num_rot, const double *rotations_cartesian, const double *g,
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const double temperature, const double unit_conversion_factor,
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const double cutoff_frequency);
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static void get_reducible_collision_matrix(
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double *collision_matrix, const double *fc3_normal_squared,
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const long num_band0, const long num_band, const double *frequencies,
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const long (*triplets)[3], const long *triplets_map, const long num_gp,
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const long *map_q, const double *g, const double temperature,
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const double unit_conversion_factor, const double cutoff_frequency);
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static long get_inv_sinh(double *inv_sinh, const long gp,
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const double temperature, const double *frequencies,
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const long triplet[3], const long *triplets_map,
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const long *map_q, const long num_band,
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const double cutoff_frequency);
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static long *create_gp2tp_map(const long *triplets_map, const long num_gp);
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void col_get_collision_matrix(
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double *collision_matrix, const Darray *fc3_normal_squared,
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const double *frequencies, const long (*triplets)[3],
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const long *triplets_map, const long *map_q, const long *rot_grid_points,
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const double *rotations_cartesian, const double *g, const long num_ir_gp,
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const long num_gp, const long num_rot, const double temperature,
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const double unit_conversion_factor, const double cutoff_frequency) {
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long num_triplets, num_band0, num_band;
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num_triplets = fc3_normal_squared->dims[0];
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num_band0 = fc3_normal_squared->dims[1];
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num_band = fc3_normal_squared->dims[2];
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get_collision_matrix(collision_matrix, fc3_normal_squared->data, num_band0,
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num_band, frequencies, triplets, triplets_map, num_gp,
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map_q, rot_grid_points, num_ir_gp, num_rot,
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rotations_cartesian,
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g + 2 * num_triplets * num_band0 * num_band * num_band,
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temperature, unit_conversion_factor, cutoff_frequency);
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}
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void col_get_reducible_collision_matrix(
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double *collision_matrix, const Darray *fc3_normal_squared,
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const double *frequencies, const long (*triplets)[3],
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const long *triplets_map, const long *map_q, const double *g,
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const long num_gp, const double temperature,
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const double unit_conversion_factor, const double cutoff_frequency) {
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long num_triplets, num_band, num_band0;
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num_triplets = fc3_normal_squared->dims[0];
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num_band0 = fc3_normal_squared->dims[1];
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num_band = fc3_normal_squared->dims[2];
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get_reducible_collision_matrix(
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collision_matrix, fc3_normal_squared->data, num_band0, num_band,
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frequencies, triplets, triplets_map, num_gp, map_q,
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g + 2 * num_triplets * num_band0 * num_band * num_band, temperature,
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unit_conversion_factor, cutoff_frequency);
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}
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static void get_collision_matrix(
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double *collision_matrix, const double *fc3_normal_squared,
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const long num_band0, const long num_band, const double *frequencies,
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const long (*triplets)[3], const long *triplets_map, const long num_gp,
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const long *map_q, const long *rot_grid_points, const long num_ir_gp,
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const long num_rot, const double *rotations_cartesian, const double *g,
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const double temperature, const double unit_conversion_factor,
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const double cutoff_frequency) {
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long i, j, k, l, m, n, ti, r_gp, swapped;
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long *gp2tp_map;
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double collision;
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double *inv_sinh;
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gp2tp_map = create_gp2tp_map(triplets_map, num_gp);
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#ifdef _OPENMP
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#pragma omp parallel for private(j, k, l, m, n, ti, r_gp, collision, inv_sinh)
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#endif
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for (i = 0; i < num_ir_gp; i++) {
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inv_sinh = (double *)malloc(sizeof(double) * num_band);
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for (j = 0; j < num_rot; j++) {
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r_gp = rot_grid_points[i * num_rot + j];
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ti = gp2tp_map[triplets_map[r_gp]];
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swapped = get_inv_sinh(inv_sinh, r_gp, temperature, frequencies,
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triplets[ti], triplets_map, map_q, num_band,
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cutoff_frequency);
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for (k = 0; k < num_band0; k++) {
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for (l = 0; l < num_band; l++) {
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collision = 0;
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for (m = 0; m < num_band; m++) {
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if (swapped) {
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collision +=
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fc3_normal_squared[ti * num_band0 * num_band *
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num_band +
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k * num_band * num_band +
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m * num_band + l] *
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g[ti * num_band0 * num_band * num_band +
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k * num_band * num_band + m * num_band + l] *
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inv_sinh[m] * unit_conversion_factor;
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} else {
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collision +=
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fc3_normal_squared[ti * num_band0 * num_band *
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num_band +
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k * num_band * num_band +
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l * num_band + m] *
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g[ti * num_band0 * num_band * num_band +
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k * num_band * num_band + l * num_band + m] *
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inv_sinh[m] * unit_conversion_factor;
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}
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}
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for (m = 0; m < 3; m++) {
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for (n = 0; n < 3; n++) {
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collision_matrix[k * 3 * num_ir_gp * num_band * 3 +
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m * num_ir_gp * num_band * 3 +
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i * num_band * 3 + l * 3 + n] +=
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collision *
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rotations_cartesian[j * 9 + m * 3 + n];
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}
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}
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}
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}
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}
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free(inv_sinh);
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inv_sinh = NULL;
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}
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free(gp2tp_map);
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gp2tp_map = NULL;
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}
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static void get_reducible_collision_matrix(
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double *collision_matrix, const double *fc3_normal_squared,
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const long num_band0, const long num_band, const double *frequencies,
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const long (*triplets)[3], const long *triplets_map, const long num_gp,
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const long *map_q, const double *g, const double temperature,
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const double unit_conversion_factor, const double cutoff_frequency) {
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long i, j, k, l, ti, swapped;
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long *gp2tp_map;
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double collision;
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double *inv_sinh;
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gp2tp_map = create_gp2tp_map(triplets_map, num_gp);
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#ifdef _OPENMP
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#pragma omp parallel for private(j, k, l, ti, collision, inv_sinh)
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#endif
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for (i = 0; i < num_gp; i++) {
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inv_sinh = (double *)malloc(sizeof(double) * num_band);
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ti = gp2tp_map[triplets_map[i]];
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swapped =
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get_inv_sinh(inv_sinh, i, temperature, frequencies, triplets[ti],
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triplets_map, map_q, num_band, cutoff_frequency);
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for (j = 0; j < num_band0; j++) {
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for (k = 0; k < num_band; k++) {
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collision = 0;
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for (l = 0; l < num_band; l++) {
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if (swapped) {
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collision +=
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fc3_normal_squared[ti * num_band0 * num_band *
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num_band +
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j * num_band * num_band +
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l * num_band + k] *
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g[ti * num_band0 * num_band * num_band +
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j * num_band * num_band + l * num_band + k] *
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inv_sinh[l] * unit_conversion_factor;
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} else {
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collision +=
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fc3_normal_squared[ti * num_band0 * num_band *
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num_band +
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j * num_band * num_band +
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k * num_band + l] *
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g[ti * num_band0 * num_band * num_band +
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j * num_band * num_band + k * num_band + l] *
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inv_sinh[l] * unit_conversion_factor;
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}
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}
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collision_matrix[j * num_gp * num_band + i * num_band + k] +=
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collision;
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}
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}
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free(inv_sinh);
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inv_sinh = NULL;
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}
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free(gp2tp_map);
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gp2tp_map = NULL;
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}
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static long get_inv_sinh(double *inv_sinh, const long gp,
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const double temperature, const double *frequencies,
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const long triplet[3], const long *triplets_map,
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const long *map_q, const long num_band,
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const double cutoff_frequency) {
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long i, gp2, swapped;
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double f;
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/* This assumes the algorithm of get_ir_triplets_at_q_perm_q1q2, */
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/* where defined triplets_map[gp] == triplets_map[map_q[gp]]. */
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/* If triplets_map[map_q[gp]] != map_q[gp], q1 and q2 are permuted. */
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if (triplets_map[gp] == map_q[gp]) {
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gp2 = triplet[2];
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swapped = 0;
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} else {
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gp2 = triplet[1];
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swapped = 1;
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}
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for (i = 0; i < num_band; i++) {
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f = frequencies[gp2 * num_band + i];
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if (f > cutoff_frequency) {
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inv_sinh[i] = funcs_inv_sinh_occupation(f, temperature);
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} else {
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inv_sinh[i] = 0;
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}
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}
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return swapped;
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}
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/* Symmetrically independent triplets are indexed. */
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/* Inverse definition of ir_grid_points in get_BZ_triplets_at_q */
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/* in triplet_grid.c. */
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static long *create_gp2tp_map(const long *triplets_map, const long num_gp) {
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long i, num_ir;
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long *gp2tp_map;
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gp2tp_map = (long *)malloc(sizeof(long) * num_gp);
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num_ir = 0;
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for (i = 0; i < num_gp; i++) {
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if (triplets_map[i] == i) {
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gp2tp_map[i] = num_ir;
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num_ir++;
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} else { /* This should not be used. */
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gp2tp_map[i] = -1;
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}
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}
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return gp2tp_map;
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}
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