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@atztogo
atztogo committed Feb 1, 2025
2 parents 46259fb + 64432ef commit b63c5c6
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Showing 7 changed files with 184 additions and 113 deletions.
204 changes: 125 additions & 79 deletions c/collision_matrix.c
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Original file line number Diff line number Diff line change
Expand Up @@ -51,13 +51,29 @@ 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,
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);
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],
Expand Down Expand Up @@ -117,130 +133,160 @@ 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)
#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_reducible_collision_matrix(
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 num_gp, const int64_t *map_q, const double *g,
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) {
int64_t i, j, k, l, ti, swapped;
int64_t *gp2tp_map;
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;

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]];
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, i, temperature, frequencies, triplets[ti],
get_inv_sinh(inv_sinh, r_gp, 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++) {
for (k = 0; k < num_band0; k++) {
for (l = 0; l < num_band; l++) {
collision = 0;
for (l = 0; l < num_band; l++) {
for (m = 0; m < num_band; m++) {
if (swapped) {
collision +=
fc3_normal_squared[ti * num_band0 * num_band *
num_band +
j * num_band * num_band +
l * num_band + k] *
k * num_band * num_band +
m * num_band + l] *
g[ti * num_band0 * num_band * num_band +
j * num_band * num_band + l * num_band + k] *
inv_sinh[l] * unit_conversion_factor;
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 +
j * num_band * num_band +
k * num_band + l] *
k * num_band * num_band +
l * num_band + m] *
g[ti * num_band0 * num_band * num_band +
j * num_band * num_band + k * num_band + l] *
inv_sinh[l] * unit_conversion_factor;
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];
}
}
collision_matrix[j * num_gp * num_band + i * num_band + k] +=
collision;
}
}
}
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,
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) {
int64_t i;
int64_t *gp2tp_map;

gp2tp_map = create_gp2tp_map(triplets_map, num_gp);

free(inv_sinh);
inv_sinh = NULL;
#ifdef _OPENMP
#pragma omp parallel for
#endif
for (i = 0; i < num_gp; i++) {
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],
Expand Down
14 changes: 9 additions & 5 deletions doc/changelog.md
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Original file line number Diff line number Diff line change
Expand Up @@ -2,27 +2,31 @@

# Change Log

## Jan-28-2024: Version 3.12.1
## Feb-1-2025: Version 3.12.2

- Fix an openmp related bug in computing collision matrix in C

## Jan-28-2025: Version 3.12.1

- Update `pyproject.toml`.

## Jan-28-2024: Version 3.12.0
## Jan-28-2025: Version 3.12.0

- `dtype="long"` was replaced by `dtype="int64"` aiming making Windows build. In
C, `long` was replaced by `int64_t`.
- Fix `phono3py-kaccum`.

## Jan-18-2024: Version 3.11.2
## Jan-18-2025: Version 3.11.2

- Maintenance release.

## Jan-12-2024: Version 3.11.1
## Jan-12-2025: Version 3.11.1

- `-i`, `-o`, `--io` options have been deprecated.
- The `--amplitude` option can now be used to specify the displacement distance
for `phono3py-load --pypolymlp`.

## Jan-2-2024: Version 3.11.0
## Jan-2-2025: Version 3.11.0

- Release to follow the change of phonopy
- Add `--rd auto` and `--rd-fc2 auto` options
Expand Down
2 changes: 1 addition & 1 deletion doc/conf.py
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Expand Up @@ -60,7 +60,7 @@
# The short X.Y version.
version = "3.12"
# The full version, including alpha/beta/rc tags.
release = "3.12.1"
release = "3.12.2"

# The language for content autogenerated by Sphinx. Refer to documentation
# for a list of supported languages.
Expand Down
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