static void real_to_normal_sym_q(double *fc3_normal_squared,
double *freqs[3],
lapack_complex_double *eigvecs[3],
const Darray *fc3,
const int *atc,
const int *atc_rec,
const char* g_skip,
const double q[9], /* q0, q1, q2 */
const Darray *shortest_vectors,
const Iarray *multiplicity,
const double *masses,
const int *p2s_map,
const int *s2p_map,
const int *band_indices,
const int num_band0,
const int num_band,
const double cutoff_frequency,
const double cutoff_hfrequency,
const double cutoff_delta)
{
int i, j, k, l;
int band_ex[3];
int band_shape[3];
int bb = num_band*num_band;
int *ie;
int pos_band0=0;
double q_ex[9];
double *fc3_normal_squared_ex;
char *g_skip_new;
// double dmax=0, dtemp;
fc3_normal_squared_ex =
(double*)malloc(sizeof(double) * num_band0 * num_band * num_band);
g_skip_new = (char*) malloc(sizeof(char)*num_band0 * num_band * num_band);
for (i = 0; i < num_band0 * num_band * num_band; i++) {
fc3_normal_squared[i] = 0;
g_skip_new[i] = 0;
}
for (i = 0; i < 6; i++) {
ie = index_exchange[i];
for (j = 0; j < 3; j++)
{
if (ie[j] == 0)
{
band_shape[j] = num_band0;
pos_band0 = j;
}
else
band_shape[j] = num_band;
}
for (j = 0; j < 3; j ++) {
for (k = 0; k < 3; k ++) {
q_ex[j * 3 + k] = q[ie[j] * 3 + k];
}
}
for (j = 0; j < num_band0; j++)
for (k = 0; k < num_band; k++)
for (l = 0; l < num_band; l++)
{
band_ex[0] = j;
band_ex[1] = k;
band_ex[2] = l;
g_skip_new[band_ex[ie[0]] * band_shape[1] * band_shape[2] + band_ex[ie[1]] * band_shape[2] + band_ex[ie[2]]] =
g_skip[j * num_band * num_band + k * num_band + l];
}
real_to_normal(fc3_normal_squared_ex,
freqs[ie[0]],
freqs[ie[1]],
freqs[ie[2]],
eigvecs[ie[0]],
eigvecs[ie[1]],
eigvecs[ie[2]],
fc3,
atc,
atc_rec,
g_skip_new,
q_ex, /* q0, q1, q2 */
shortest_vectors,
multiplicity,
masses,
p2s_map,
s2p_map,
band_indices,
num_band0,
num_band,
pos_band0,
cutoff_frequency,
cutoff_hfrequency,
cutoff_delta);
for (j = 0; j < num_band0; j++) {
for (k = 0; k < num_band; k++) {
for (l = 0; l < num_band; l++) {
band_ex[0] = j;
band_ex[1] = k;
band_ex[2] = l;
fc3_normal_squared[j * num_band * num_band +
k * num_band +
l] +=
fc3_normal_squared_ex[band_ex[ie[0]] *
band_shape[1] * band_shape[2]+
band_ex[ie[1]] * band_shape[2] +
band_ex[ie[2]]] / 6.0;
// dtemp = fabs(fc3_normal_squared[j * num_band * num_band +
// k * num_band +
// l] * 6 / (i + 1) - fc3_normal_squared_ex[band_ex[index_exchange[i][0]] *
// num_band * num_band +
// band_ex[index_exchange[i][1]] * num_band +
// band_ex[index_exchange[i][2]]]);
// dmax = (dtemp > dmax)? dtemp: dmax;
}
}
}
}
free(g_skip_new);
free(fc3_normal_squared_ex);
}
static void real_to_normal_sym_q(double *fc3_normal_squared,
const char *g_zero,
double *freqs[3],
lapack_complex_double *eigvecs[3],
const Darray *fc3,
const double q[9], /* q0, q1, q2 */
const Darray *shortest_vectors,
const Iarray *multiplicity,
const double *masses,
const int *p2s_map,
const int *s2p_map,
const int *band_indices,
const int num_band0,
const int num_band,
const double cutoff_frequency,
const int triplet_index,
const int num_triplets,
const int openmp_at_bands)
{
int i, j, k, l;
int band_ex[3];
double q_ex[9];
double *fc3_normal_squared_ex;
fc3_normal_squared_ex =
(double*)malloc(sizeof(double) * num_band * num_band * num_band);
for (i = 0; i < num_band0 * num_band * num_band; i++) {
fc3_normal_squared[i] = 0;
}
for (i = 0; i < 6; i++) {
for (j = 0; j < 3; j ++) {
for (k = 0; k < 3; k ++) {
q_ex[j * 3 + k] = q[index_exchange[i][j] * 3 + k];
}
}
real_to_normal(fc3_normal_squared_ex,
g_zero,
freqs[index_exchange[i][0]],
freqs[index_exchange[i][1]],
freqs[index_exchange[i][2]],
eigvecs[index_exchange[i][0]],
eigvecs[index_exchange[i][1]],
eigvecs[index_exchange[i][2]],
fc3,
q_ex, /* q0, q1, q2 */
shortest_vectors,
multiplicity,
masses,
p2s_map,
s2p_map,
band_indices,
num_band,
num_band,
cutoff_frequency,
triplet_index,
num_triplets,
openmp_at_bands);
for (j = 0; j < num_band0; j++) {
for (k = 0; k < num_band; k++) {
for (l = 0; l < num_band; l++) {
band_ex[0] = band_indices[j];
band_ex[1] = k;
band_ex[2] = l;
fc3_normal_squared[j * num_band * num_band +
k * num_band +
l] +=
fc3_normal_squared_ex[band_ex[index_exchange[i][0]] *
num_band * num_band +
band_ex[index_exchange[i][1]] * num_band +
band_ex[index_exchange[i][2]]] / 6;
}
}
}
}
free(fc3_normal_squared_ex);
}
/* fc3_normal_squared[num_triplets, num_band0, num_band, num_band] */
void get_interaction(Darray *fc3_normal_squared,
const Darray *frequencies,
const Carray *eigenvectors,
const Iarray *triplets,
const int *grid_address,
const int *mesh,
const Darray *fc3,
const int *atc,
const int *atc_rec,
const char* g_skip,
const Darray *shortest_vectors,
const Iarray *multiplicity,
const double *masses,
const int *p2s_map,
const int *s2p_map,
const int *band_indices,
const int symmetrize_fc3_q,
const double cutoff_frequency,
const double cutoff_hfrequency,
const double cutoff_delta)
{
int i, j, k, gp, num_band, num_band0;
double *freqs[3];
lapack_complex_double *eigvecs[3];
double q[9];
num_band = frequencies->dims[1];
num_band0 = fc3_normal_squared->dims[1];
#pragma omp parallel for private(j, k, q, gp, freqs, eigvecs)
for (i = 0; i < triplets->dims[0]; i++) {
for (j = 0; j < 3; j++) {
gp = triplets->data[i * 3 + j];
for (k = 0; k < 3; k++) {
q[j * 3 + k] = ((double)grid_address[gp * 3 + k]) / mesh[k];
}
freqs[j] = frequencies->data + gp * num_band;
eigvecs[j] = eigenvectors->data + gp * num_band * num_band;
}
if (symmetrize_fc3_q) {
real_to_normal_sym_q((fc3_normal_squared->data +
i * num_band0 * num_band * num_band),
freqs,
eigvecs,
fc3,
atc,
atc_rec,
g_skip + i * num_band0 * num_band * num_band,
q, /* q0, q1, q2 */
shortest_vectors,
multiplicity,
masses,
p2s_map,
s2p_map,
band_indices,
num_band0,
num_band,
cutoff_frequency,
cutoff_hfrequency,
cutoff_delta);
} else {
real_to_normal((fc3_normal_squared->data +
i * num_band0 * num_band * num_band),
freqs[0],
freqs[1],
freqs[2],
eigvecs[0],
eigvecs[1],
eigvecs[2],
fc3,
atc,
atc_rec,
g_skip + i * num_band0 * num_band * num_band,
q, /* q0, q1, q2 */
shortest_vectors,
multiplicity,
masses,
p2s_map,
s2p_map,
band_indices,
num_band0,
num_band,
0,
cutoff_frequency,
cutoff_hfrequency,
cutoff_delta);
}
}
}
static void get_interaction_at_triplet(Darray *fc3_normal_squared,
const int i,
const char *g_zero,
const Darray *frequencies,
const Carray *eigenvectors,
const Iarray *triplets,
const int *grid_address,
const int *mesh,
const Darray *fc3,
const Darray *shortest_vectors,
const Iarray *multiplicity,
const double *masses,
const int *p2s_map,
const int *s2p_map,
const int *band_indices,
const int symmetrize_fc3_q,
const double cutoff_frequency,
const int num_triplets,
const int openmp_at_bands)
{
int j, k, gp, num_band, num_band0;
double *freqs[3];
lapack_complex_double *eigvecs[3];
double q[9];
num_band = frequencies->dims[1];
num_band0 = fc3_normal_squared->dims[1];
for (j = 0; j < 3; j++) {
gp = triplets->data[i * 3 + j];
for (k = 0; k < 3; k++) {
q[j * 3 + k] = ((double)grid_address[gp * 3 + k]) / mesh[k];
}
freqs[j] = frequencies->data + gp * num_band;
eigvecs[j] = eigenvectors->data + gp * num_band * num_band;
}
if (symmetrize_fc3_q) {
real_to_normal_sym_q((fc3_normal_squared->data +
i * num_band0 * num_band * num_band),
g_zero + i * num_band0 * num_band * num_band,
freqs,
eigvecs,
fc3,
q, /* q0, q1, q2 */
shortest_vectors,
multiplicity,
masses,
p2s_map,
s2p_map,
band_indices,
num_band0,
num_band,
cutoff_frequency,
i,
num_triplets,
openmp_at_bands);
} else {
real_to_normal((fc3_normal_squared->data +
i * num_band0 * num_band * num_band),
g_zero + i * num_band0 * num_band * num_band,
freqs[0],
freqs[1],
freqs[2],
eigvecs[0],
eigvecs[1],
eigvecs[2],
fc3,
q, /* q0, q1, q2 */
shortest_vectors,
multiplicity,
masses,
p2s_map,
s2p_map,
band_indices,
num_band0,
num_band,
cutoff_frequency,
i,
num_triplets,
openmp_at_bands);
}
}
