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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/*   distribution. */

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/*   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 */
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#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "phonoc_array.h"
#include "phonoc_utils.h"
#include "collision_matrix.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 void 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;
  long *gp2tp_map;
  double collision;
  double *inv_sinh;

  gp2tp_map = create_gp2tp_map(triplets_map, num_gp);

#ifdef PHPYOPENMP
#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]];
      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++)
          {
            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;
  long *gp2tp_map;
  double collision;
  double *inv_sinh;

  gp2tp_map = create_gp2tp_map(triplets_map, num_gp);

#ifdef PHPYOPENMP
#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]];
    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++)
        {
          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 void 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;
  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];
  }
  else
  {
    gp2 = triplet[1];
  }

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

/* 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;
}