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Separate collision matrix function for each gp

This commit is contained in:
Atsushi Togo 2025-02-01 15:51:50 +09:00
parent e3421cf466
commit c6f5cab9cb
1 changed files with 137 additions and 92 deletions
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229
c/collision_matrix.c
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@ -51,6 +51,15 @@ static void get_collision_matrix(
const double *rotations_cartesian, const double *g,
const double temperature, const double unit_conversion_factor,
const double cutoff_frequency);
static void get_collision_matrix_at_gp(
double *collision_matrix, const double *fc3_normal_squared,
const int64_t num_band0, const int64_t num_band, const double *frequencies,
const int64_t (*triplets)[3], const int64_t *triplets_map,
const int64_t *map_q, const int64_t *rot_grid_points,
const int64_t num_ir_gp, const int64_t num_rot,
const double *rotations_cartesian, const double *g,
const double temperature, const double unit_conversion_factor,
const double cutoff_frequency, const int64_t *gp2tp_map, const int64_t i);
static void get_reducible_collision_matrix(
double *collision_matrix, const double *fc3_normal_squared,
const int64_t num_band0, const int64_t num_band, const double *frequencies,
@ -58,6 +67,13 @@ static void get_reducible_collision_matrix(
const int64_t num_gp, const int64_t *map_q, const double *g,
const double temperature, const double unit_conversion_factor,
const double cutoff_frequency);
static void get_reducible_collision_matrix_at_gp(
double *collision_matrix, const double *fc3_normal_squared,
const int64_t num_band0, const int64_t num_band, const double *frequencies,
const int64_t (*triplets)[3], const int64_t *triplets_map,
const int64_t num_gp, const int64_t *map_q, const double *g,
const double temperature, const double unit_conversion_factor,
const double cutoff_frequency, const int64_t *gp2tp_map, const int64_t i);
static int64_t get_inv_sinh(double *inv_sinh, const int64_t gp,
const double temperature, const double *frequencies,
const int64_t triplet[3],
@ -117,70 +133,87 @@ static void get_collision_matrix(
const double *rotations_cartesian, const double *g,
const double temperature, const double unit_conversion_factor,
const double cutoff_frequency) {
int64_t i, j, k, l, m, n, ti, r_gp, swapped;
int64_t i;
int64_t *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, \
swapped)
#pragma omp parallel for
#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;
get_collision_matrix_at_gp(
collision_matrix, fc3_normal_squared, num_band0, num_band,
frequencies, triplets, triplets_map, map_q, rot_grid_points,
num_ir_gp, num_rot, rotations_cartesian, g, temperature,
unit_conversion_factor, cutoff_frequency, gp2tp_map, i);
}
free(gp2tp_map);
gp2tp_map = NULL;
}
static void get_collision_matrix_at_gp(
double *collision_matrix, const double *fc3_normal_squared,
const int64_t num_band0, const int64_t num_band, const double *frequencies,
const int64_t (*triplets)[3], const int64_t *triplets_map,
const int64_t *map_q, const int64_t *rot_grid_points,
const int64_t num_ir_gp, const int64_t num_rot,
const double *rotations_cartesian, const double *g,
const double temperature, const double unit_conversion_factor,
const double cutoff_frequency, const int64_t *gp2tp_map, const int64_t i) {
int64_t j, k, l, m, n, ti, r_gp, swapped;
double collision;
double *inv_sinh;
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;
}
static void get_reducible_collision_matrix(
double *collision_matrix, const double *fc3_normal_squared,
const int64_t num_band0, const int64_t num_band, const double *frequencies,
@ -188,60 +221,72 @@ static void get_reducible_collision_matrix(
const int64_t num_gp, const int64_t *map_q, const double *g,
const double temperature, const double unit_conversion_factor,
const double cutoff_frequency) {
int64_t i, j, k, l, ti, swapped;
int64_t i;
int64_t *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, swapped)
#pragma omp parallel for
#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;
get_reducible_collision_matrix_at_gp(
collision_matrix, fc3_normal_squared, num_band0, num_band,
frequencies, triplets, triplets_map, num_gp, map_q, g, temperature,
unit_conversion_factor, cutoff_frequency, gp2tp_map, i);
}
free(gp2tp_map);
gp2tp_map = NULL;
}
static void get_reducible_collision_matrix_at_gp(
double *collision_matrix, const double *fc3_normal_squared,
const int64_t num_band0, const int64_t num_band, const double *frequencies,
const int64_t (*triplets)[3], const int64_t *triplets_map,
const int64_t num_gp, const int64_t *map_q, const double *g,
const double temperature, const double unit_conversion_factor,
const double cutoff_frequency, const int64_t *gp2tp_map, const int64_t i) {
int64_t j, k, l, ti, swapped;
double collision;
double *inv_sinh;
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;
}
static int64_t get_inv_sinh(double *inv_sinh, const int64_t gp,
const double temperature, const double *frequencies,
const int64_t triplet[3],