phono3py/c/collision_matrix.c

/* Copyright (C) 2015 Atsushi Togo */
/* All rights reserved. */

/* This file is part of phonopy. */

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/* modification, are permitted provided that the following conditions */
/* are met: */

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/* * Redistributions in binary form must reproduce the above copyright */
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/*   from this software without specific prior written permission. */

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#include "collision_matrix.h"

#include <math.h>
#include <stdio.h>
#include <stdlib.h>

#include "funcs.h"
#include "phonoc_array.h"

static void get_collision_matrix(
    double *collision_matrix, const double *fc3_normal_squared,
    const long num_band0, const long num_band, const double *frequencies,
    const long (*triplets)[3], const long *triplets_map, const long num_gp,
    const long *map_q, const long *rot_grid_points, const long num_ir_gp,
    const long num_rot, const double *rotations_cartesian, const double *g,
    const double temperature, const double unit_conversion_factor,
    const double cutoff_frequency);
static void get_reducible_collision_matrix(
    double *collision_matrix, const double *fc3_normal_squared,
    const long num_band0, const long num_band, const double *frequencies,
    const long (*triplets)[3], const long *triplets_map, const long num_gp,
    const long *map_q, const double *g, const double temperature,
    const double unit_conversion_factor, const double cutoff_frequency);
static long get_inv_sinh(double *inv_sinh, const long gp,
                         const double temperature, const double *frequencies,
                         const long triplet[3], const long *triplets_map,
                         const long *map_q, const long num_band,
                         const double cutoff_frequency);
static long *create_gp2tp_map(const long *triplets_map, const long num_gp);

void col_get_collision_matrix(
    double *collision_matrix, const Darray *fc3_normal_squared,
    const double *frequencies, const long (*triplets)[3],
    const long *triplets_map, const long *map_q, const long *rot_grid_points,
    const double *rotations_cartesian, const double *g, const long num_ir_gp,
    const long num_gp, const long num_rot, const double temperature,
    const double unit_conversion_factor, const double cutoff_frequency) {
    long num_triplets, num_band0, num_band;

    num_triplets = fc3_normal_squared->dims[0];
    num_band0 = fc3_normal_squared->dims[1];
    num_band = fc3_normal_squared->dims[2];

    get_collision_matrix(collision_matrix, fc3_normal_squared->data, num_band0,
                         num_band, frequencies, triplets, triplets_map, num_gp,
                         map_q, rot_grid_points, num_ir_gp, num_rot,
                         rotations_cartesian,
                         g + 2 * num_triplets * num_band0 * num_band * num_band,
                         temperature, unit_conversion_factor, cutoff_frequency);
}

void col_get_reducible_collision_matrix(
    double *collision_matrix, const Darray *fc3_normal_squared,
    const double *frequencies, const long (*triplets)[3],
    const long *triplets_map, const long *map_q, const double *g,
    const long num_gp, const double temperature,
    const double unit_conversion_factor, const double cutoff_frequency) {
    long num_triplets, num_band, num_band0;

    num_triplets = fc3_normal_squared->dims[0];
    num_band0 = fc3_normal_squared->dims[1];
    num_band = fc3_normal_squared->dims[2];

    get_reducible_collision_matrix(
        collision_matrix, fc3_normal_squared->data, num_band0, num_band,
        frequencies, triplets, triplets_map, num_gp, map_q,
        g + 2 * num_triplets * num_band0 * num_band * num_band, temperature,
        unit_conversion_factor, cutoff_frequency);
}

static void get_collision_matrix(
    double *collision_matrix, const double *fc3_normal_squared,
    const long num_band0, const long num_band, const double *frequencies,
    const long (*triplets)[3], const long *triplets_map, const long num_gp,
    const long *map_q, const long *rot_grid_points, const long num_ir_gp,
    const long num_rot, const double *rotations_cartesian, const double *g,
    const double temperature, const double unit_conversion_factor,
    const double cutoff_frequency) {
    long i, j, k, l, m, n, ti, r_gp, swapped;
    long *gp2tp_map;
    double collision;
    double *inv_sinh;

    gp2tp_map = create_gp2tp_map(triplets_map, num_gp);

#ifdef _OPENMP
#pragma omp parallel for private(j, k, l, m, n, ti, r_gp, collision, inv_sinh)
#endif
    for (i = 0; i < num_ir_gp; i++) {
        inv_sinh = (double *)malloc(sizeof(double) * num_band);
        for (j = 0; j < num_rot; j++) {
            r_gp = rot_grid_points[i * num_rot + j];
            ti = gp2tp_map[triplets_map[r_gp]];
            swapped = get_inv_sinh(inv_sinh, r_gp, temperature, frequencies,
                                   triplets[ti], triplets_map, map_q, num_band,
                                   cutoff_frequency);

            for (k = 0; k < num_band0; k++) {
                for (l = 0; l < num_band; l++) {
                    collision = 0;
                    for (m = 0; m < num_band; m++) {
                        if (swapped) {
                            collision +=
                                fc3_normal_squared[ti * num_band0 * num_band *
                                                       num_band +
                                                   k * num_band * num_band +
                                                   m * num_band + l] *
                                g[ti * num_band0 * num_band * num_band +
                                  k * num_band * num_band + m * num_band + l] *
                                inv_sinh[m] * unit_conversion_factor;
                        } else {
                            collision +=
                                fc3_normal_squared[ti * num_band0 * num_band *
                                                       num_band +
                                                   k * num_band * num_band +
                                                   l * num_band + m] *
                                g[ti * num_band0 * num_band * num_band +
                                  k * num_band * num_band + l * num_band + m] *
                                inv_sinh[m] * unit_conversion_factor;
                        }
                    }
                    for (m = 0; m < 3; m++) {
                        for (n = 0; n < 3; n++) {
                            collision_matrix[k * 3 * num_ir_gp * num_band * 3 +
                                             m * num_ir_gp * num_band * 3 +
                                             i * num_band * 3 + l * 3 + n] +=
                                collision *
                                rotations_cartesian[j * 9 + m * 3 + n];
                        }
                    }
                }
            }
        }
        free(inv_sinh);
        inv_sinh = NULL;
    }

    free(gp2tp_map);
    gp2tp_map = NULL;
}

static void get_reducible_collision_matrix(
    double *collision_matrix, const double *fc3_normal_squared,
    const long num_band0, const long num_band, const double *frequencies,
    const long (*triplets)[3], const long *triplets_map, const long num_gp,
    const long *map_q, const double *g, const double temperature,
    const double unit_conversion_factor, const double cutoff_frequency) {
    long i, j, k, l, ti, swapped;
    long *gp2tp_map;
    double collision;
    double *inv_sinh;

    gp2tp_map = create_gp2tp_map(triplets_map, num_gp);

#ifdef _OPENMP
#pragma omp parallel for private(j, k, l, ti, collision, inv_sinh)
#endif
    for (i = 0; i < num_gp; i++) {
        inv_sinh = (double *)malloc(sizeof(double) * num_band);
        ti = gp2tp_map[triplets_map[i]];
        swapped =
            get_inv_sinh(inv_sinh, i, temperature, frequencies, triplets[ti],
                         triplets_map, map_q, num_band, cutoff_frequency);

        for (j = 0; j < num_band0; j++) {
            for (k = 0; k < num_band; k++) {
                collision = 0;
                for (l = 0; l < num_band; l++) {
                    if (swapped) {
                        collision +=
                            fc3_normal_squared[ti * num_band0 * num_band *
                                                   num_band +
                                               j * num_band * num_band +
                                               l * num_band + k] *
                            g[ti * num_band0 * num_band * num_band +
                              j * num_band * num_band + l * num_band + k] *
                            inv_sinh[l] * unit_conversion_factor;
                    } else {
                        collision +=
                            fc3_normal_squared[ti * num_band0 * num_band *
                                                   num_band +
                                               j * num_band * num_band +
                                               k * num_band + l] *
                            g[ti * num_band0 * num_band * num_band +
                              j * num_band * num_band + k * num_band + l] *
                            inv_sinh[l] * unit_conversion_factor;
                    }
                }
                collision_matrix[j * num_gp * num_band + i * num_band + k] +=
                    collision;
            }
        }

        free(inv_sinh);
        inv_sinh = NULL;
    }

    free(gp2tp_map);
    gp2tp_map = NULL;
}

static long get_inv_sinh(double *inv_sinh, const long gp,
                         const double temperature, const double *frequencies,
                         const long triplet[3], const long *triplets_map,
                         const long *map_q, const long num_band,
                         const double cutoff_frequency) {
    long i, gp2, swapped;
    double f;

    /* This assumes the algorithm of get_ir_triplets_at_q_perm_q1q2, */
    /* where defined triplets_map[gp] == triplets_map[map_q[gp]]. */
    /* If triplets_map[map_q[gp]] != map_q[gp], q1 and q2 are permuted. */
    if (triplets_map[gp] == map_q[gp]) {
        gp2 = triplet[2];
        swapped = 0;
    } else {
        gp2 = triplet[1];
        swapped = 1;
    }

    for (i = 0; i < num_band; i++) {
        f = frequencies[gp2 * num_band + i];
        if (f > cutoff_frequency) {
            inv_sinh[i] = funcs_inv_sinh_occupation(f, temperature);
        } else {
            inv_sinh[i] = 0;
        }
    }

    return swapped;
}

/* Symmetrically independent triplets are indexed. */
/* Inverse definition of ir_grid_points in get_BZ_triplets_at_q */
/* in triplet_grid.c. */
static long *create_gp2tp_map(const long *triplets_map, const long num_gp) {
    long i, num_ir;
    long *gp2tp_map;

    gp2tp_map = (long *)malloc(sizeof(long) * num_gp);
    num_ir = 0;
    for (i = 0; i < num_gp; i++) {
        if (triplets_map[i] == i) {
            gp2tp_map[i] = num_ir;
            num_ir++;
        } else { /* This should not be used. */
            gp2tp_map[i] = -1;
        }
    }

    return gp2tp_map;
}