static PyObject * py_get_reducible_collision_matrix(PyObject *self, PyObject *args)
{
PyArrayObject* collision_matrix_py;
PyArrayObject* fc3_normal_squared_py;
PyArrayObject* frequencies_py;
PyArrayObject* triplets_py;
PyArrayObject* triplets_map_py;
PyArrayObject* stabilized_gp_map_py;
PyArrayObject* g_py;
double temperature, unit_conversion_factor, cutoff_frequency;
if (!PyArg_ParseTuple(args, "OOOOOOOddd",
&collision_matrix_py,
&fc3_normal_squared_py,
&frequencies_py,
&g_py,
&triplets_py,
&triplets_map_py,
&stabilized_gp_map_py,
&temperature,
&unit_conversion_factor,
&cutoff_frequency)) {
return NULL;
}
Darray* fc3_normal_squared = convert_to_darray(fc3_normal_squared_py);
double* collision_matrix = (double*)collision_matrix_py->data;
const double* g = (double*)g_py->data;
const double* frequencies = (double*)frequencies_py->data;
const int* triplets = (int*)triplets_py->data;
Iarray* triplets_map = convert_to_iarray(triplets_map_py);
const int* stabilized_gp_map = (int*)stabilized_gp_map_py->data;
get_reducible_collision_matrix(collision_matrix,
fc3_normal_squared,
frequencies,
triplets,
triplets_map,
stabilized_gp_map,
g,
temperature,
unit_conversion_factor,
cutoff_frequency);
free(fc3_normal_squared);
free(triplets_map);
Py_RETURN_NONE;
}
static PyObject * py_get_frequency_shift_at_bands(PyObject *self,
PyObject *args)
{
PyArrayObject* shift_py;
PyArrayObject* fc3_normal_squared_py;
PyArrayObject* frequencies_py;
PyArrayObject* grid_point_triplets_py;
PyArrayObject* triplet_weights_py;
PyArrayObject* band_indices_py;
double epsilon, unit_conversion_factor, cutoff_frequency, temperature;
if (!PyArg_ParseTuple(args, "OOOOOOdddd",
&shift_py,
&fc3_normal_squared_py,
&grid_point_triplets_py,
&triplet_weights_py,
&frequencies_py,
&band_indices_py,
&temperature,
&epsilon,
&unit_conversion_factor,
&cutoff_frequency)) {
return NULL;
}
Darray* fc3_normal_squared = convert_to_darray(fc3_normal_squared_py);
double* shift = (double*)shift_py->data;
const double* frequencies = (double*)frequencies_py->data;
const int* band_indices = (int*)band_indices_py->data;
const int* grid_point_triplets = (int*)grid_point_triplets_py->data;
const int* triplet_weights = (int*)triplet_weights_py->data;
get_frequency_shift_at_bands(shift,
fc3_normal_squared,
band_indices,
frequencies,
grid_point_triplets,
triplet_weights,
epsilon,
temperature,
unit_conversion_factor,
cutoff_frequency);
free(fc3_normal_squared);
Py_RETURN_NONE;
}
static PyObject * py_get_fc4_frequency_shifts(PyObject *self, PyObject *args)
{
PyArrayObject* frequency_shifts_py;
PyArrayObject* fc4_normal_py;
PyArrayObject* frequencies_py;
PyArrayObject* grid_points1_py;
PyArrayObject* temperatures_py;
PyArrayObject* band_indicies_py;
double unit_conversion_factor;
if (!PyArg_ParseTuple(args, "OOOOOOd",
&frequency_shifts_py,
&fc4_normal_py,
&frequencies_py,
&grid_points1_py,
&temperatures_py,
&band_indicies_py,
&unit_conversion_factor)) {
return NULL;
}
double* freq_shifts = (double*)frequency_shifts_py->data;
double* fc4_normal = (double*)fc4_normal_py->data;
double* freqs = (double*)frequencies_py->data;
Iarray* grid_points1 = convert_to_iarray(grid_points1_py);
Darray* temperatures = convert_to_darray(temperatures_py);
int* band_indicies = (int*)band_indicies_py->data;
const int num_band0 = (int)band_indicies_py->dimensions[0];
const int num_band = (int)frequencies_py->dimensions[1];
get_fc4_frequency_shifts(freq_shifts,
fc4_normal,
freqs,
grid_points1,
temperatures,
band_indicies,
num_band0,
num_band,
unit_conversion_factor);
free(grid_points1);
free(temperatures);
Py_RETURN_NONE;
}
static PyObject * py_get_imag_self_energy(PyObject *self, PyObject *args)
{
PyArrayObject* gamma_py;
PyArrayObject* fc3_normal_squared_py;
PyArrayObject* frequencies_py;
PyArrayObject* grid_point_triplets_py;
PyArrayObject* triplet_weights_py;
double sigma, unit_conversion_factor, cutoff_frequency, temperature, fpoint;
if (!PyArg_ParseTuple(args, "OOOOOddddd",
&gamma_py,
&fc3_normal_squared_py,
&grid_point_triplets_py,
&triplet_weights_py,
&frequencies_py,
&fpoint,
&temperature,
&sigma,
&unit_conversion_factor,
&cutoff_frequency)) {
return NULL;
}
Darray* fc3_normal_squared = convert_to_darray(fc3_normal_squared_py);
double* gamma = (double*)gamma_py->data;
const double* frequencies = (double*)frequencies_py->data;
const int* grid_point_triplets = (int*)grid_point_triplets_py->data;
const int* triplet_weights = (int*)triplet_weights_py->data;
get_imag_self_energy(gamma,
fc3_normal_squared,
fpoint,
frequencies,
grid_point_triplets,
triplet_weights,
sigma,
temperature,
unit_conversion_factor,
cutoff_frequency);
free(fc3_normal_squared);
Py_RETURN_NONE;
}
static PyObject * py_real_to_reciprocal4(PyObject *self, PyObject *args)
{
PyArrayObject* fc4_py;
PyArrayObject* fc4_reciprocal_py;
PyArrayObject* q_py;
PyArrayObject* shortest_vectors;
PyArrayObject* multiplicity;
PyArrayObject* p2s_map;
PyArrayObject* s2p_map;
if (!PyArg_ParseTuple(args, "OOOOOOO",
&fc4_reciprocal_py,
&fc4_py,
&q_py,
&shortest_vectors,
&multiplicity,
&p2s_map,
&s2p_map)) {
return NULL;
}
double* fc4 = (double*)fc4_py->data;
lapack_complex_double* fc4_reciprocal =
(lapack_complex_double*)fc4_reciprocal_py->data;
Darray* svecs = convert_to_darray(shortest_vectors);
Iarray* multi = convert_to_iarray(multiplicity);
const int* p2s = (int*)p2s_map->data;
const int* s2p = (int*)s2p_map->data;
const double* q = (double*)q_py->data;
real_to_reciprocal4(fc4_reciprocal,
q,
fc4,
svecs,
multi,
p2s,
s2p);
free(svecs);
free(multi);
Py_RETURN_NONE;
}
static PyObject * py_get_fc4_normal_for_frequency_shift(PyObject *self,
PyObject *args)
{
PyArrayObject* fc4_normal_py;
PyArrayObject* frequencies_py;
PyArrayObject* eigenvectors_py;
PyArrayObject* grid_points1_py;
PyArrayObject* grid_address_py;
PyArrayObject* mesh_py;
PyArrayObject* fc4_py;
PyArrayObject* shortest_vectors_py;
PyArrayObject* multiplicity_py;
PyArrayObject* masses_py;
PyArrayObject* p2s_map_py;
PyArrayObject* s2p_map_py;
PyArrayObject* band_indicies_py;
double cutoff_frequency;
int grid_point0;
if (!PyArg_ParseTuple(args, "OOOiOOOOOOOOOOd",
&fc4_normal_py,
&frequencies_py,
&eigenvectors_py,
&grid_point0,
&grid_points1_py,
&grid_address_py,
&mesh_py,
&fc4_py,
&shortest_vectors_py,
&multiplicity_py,
&masses_py,
&p2s_map_py,
&s2p_map_py,
&band_indicies_py,
&cutoff_frequency)) {
return NULL;
}
double* fc4_normal = (double*)fc4_normal_py->data;
double* freqs = (double*)frequencies_py->data;
/* npy_cdouble and lapack_complex_double may not be compatible. */
/* So eigenvectors should not be used in Python side */
lapack_complex_double* eigvecs =
(lapack_complex_double*)eigenvectors_py->data;
Iarray* grid_points1 = convert_to_iarray(grid_points1_py);
const int* grid_address = (int*)grid_address_py->data;
const int* mesh = (int*)mesh_py->data;
double* fc4 = (double*)fc4_py->data;
Darray* svecs = convert_to_darray(shortest_vectors_py);
Iarray* multi = convert_to_iarray(multiplicity_py);
const double* masses = (double*)masses_py->data;
const int* p2s = (int*)p2s_map_py->data;
const int* s2p = (int*)s2p_map_py->data;
Iarray* band_indicies = convert_to_iarray(band_indicies_py);
get_fc4_normal_for_frequency_shift(fc4_normal,
freqs,
eigvecs,
grid_point0,
grid_points1,
grid_address,
mesh,
fc4,
svecs,
multi,
masses,
p2s,
s2p,
band_indicies,
cutoff_frequency);
free(grid_points1);
free(svecs);
free(multi);
free(band_indicies);
Py_RETURN_NONE;
}
static PyObject * py_set_phonons_grid_points(PyObject *self, PyObject *args)
{
PyArrayObject* frequencies;
PyArrayObject* eigenvectors;
PyArrayObject* phonon_done_py;
PyArrayObject* grid_points_py;
PyArrayObject* grid_address_py;
PyArrayObject* mesh_py;
PyArrayObject* shortest_vectors_fc2;
PyArrayObject* multiplicity_fc2;
PyArrayObject* fc2_py;
PyArrayObject* atomic_masses_fc2;
PyArrayObject* p2s_map_fc2;
PyArrayObject* s2p_map_fc2;
PyArrayObject* reciprocal_lattice;
PyArrayObject* born_effective_charge;
PyArrayObject* q_direction;
PyArrayObject* dielectric_constant;
double nac_factor, unit_conversion_factor;
char uplo;
if (!PyArg_ParseTuple(args, "OOOOOOOOOOOOdOOOOdc",
&frequencies,
&eigenvectors,
&phonon_done_py,
&grid_points_py,
&grid_address_py,
&mesh_py,
&fc2_py,
&shortest_vectors_fc2,
&multiplicity_fc2,
&atomic_masses_fc2,
&p2s_map_fc2,
&s2p_map_fc2,
&unit_conversion_factor,
&born_effective_charge,
&dielectric_constant,
&reciprocal_lattice,
&q_direction,
&nac_factor,
&uplo)) {
return NULL;
}
double* born;
double* dielectric;
double *q_dir;
Darray* freqs = convert_to_darray(frequencies);
/* npy_cdouble and lapack_complex_double may not be compatible. */
/* So eigenvectors should not be used in Python side */
Carray* eigvecs = convert_to_carray(eigenvectors);
char* phonon_done = (char*)phonon_done_py->data;
Iarray* grid_points = convert_to_iarray(grid_points_py);
const int* grid_address = (int*)grid_address_py->data;
const int* mesh = (int*)mesh_py->data;
Darray* fc2 = convert_to_darray(fc2_py);
Darray* svecs_fc2 = convert_to_darray(shortest_vectors_fc2);
Iarray* multi_fc2 = convert_to_iarray(multiplicity_fc2);
const double* masses_fc2 = (double*)atomic_masses_fc2->data;
const int* p2s_fc2 = (int*)p2s_map_fc2->data;
const int* s2p_fc2 = (int*)s2p_map_fc2->data;
const double* rec_lat = (double*)reciprocal_lattice->data;
if ((PyObject*)born_effective_charge == Py_None) {
born = NULL;
} else {
born = (double*)born_effective_charge->data;
}
if ((PyObject*)dielectric_constant == Py_None) {
dielectric = NULL;
} else {
dielectric = (double*)dielectric_constant->data;
}
if ((PyObject*)q_direction == Py_None) {
q_dir = NULL;
} else {
q_dir = (double*)q_direction->data;
}
set_phonons_for_frequency_shift(freqs,
eigvecs,
phonon_done,
grid_points,
grid_address,
mesh,
fc2,
svecs_fc2,
multi_fc2,
masses_fc2,
p2s_fc2,
s2p_fc2,
unit_conversion_factor,
born,
dielectric,
rec_lat,
q_dir,
nac_factor,
uplo);
free(freqs);
free(eigvecs);
free(grid_points);
free(fc2);
free(svecs_fc2);
free(multi_fc2);
Py_RETURN_NONE;
}
static PyObject * py_get_interaction(PyObject *self, PyObject *args)
{
PyArrayObject* fc3_normal_squared_py;
PyArrayObject* frequencies;
PyArrayObject* eigenvectors;
PyArrayObject* grid_point_triplets;
PyArrayObject* grid_address_py;
PyArrayObject* mesh_py;
PyArrayObject* shortest_vectors;
PyArrayObject* multiplicity;
PyArrayObject* fc3_py;
PyArrayObject* atomic_masses;
PyArrayObject* p2s_map;
PyArrayObject* s2p_map;
PyArrayObject* band_indicies_py;
double cutoff_frequency;
int symmetrize_fc3_q;
if (!PyArg_ParseTuple(args, "OOOOOOOOOOOOOid",
&fc3_normal_squared_py,
&frequencies,
&eigenvectors,
&grid_point_triplets,
&grid_address_py,
&mesh_py,
&fc3_py,
&shortest_vectors,
&multiplicity,
&atomic_masses,
&p2s_map,
&s2p_map,
&band_indicies_py,
&symmetrize_fc3_q,
&cutoff_frequency)) {
return NULL;
}
Darray* fc3_normal_squared = convert_to_darray(fc3_normal_squared_py);
Darray* freqs = convert_to_darray(frequencies);
/* npy_cdouble and lapack_complex_double may not be compatible. */
/* So eigenvectors should not be used in Python side */
Carray* eigvecs = convert_to_carray(eigenvectors);
Iarray* triplets = convert_to_iarray(grid_point_triplets);
const int* grid_address = (int*)grid_address_py->data;
const int* mesh = (int*)mesh_py->data;
Darray* fc3 = convert_to_darray(fc3_py);
Darray* svecs = convert_to_darray(shortest_vectors);
Iarray* multi = convert_to_iarray(multiplicity);
const double* masses = (double*)atomic_masses->data;
const int* p2s = (int*)p2s_map->data;
const int* s2p = (int*)s2p_map->data;
const int* band_indicies = (int*)band_indicies_py->data;
get_interaction(fc3_normal_squared,
freqs,
eigvecs,
triplets,
grid_address,
mesh,
fc3,
svecs,
multi,
masses,
p2s,
s2p,
band_indicies,
symmetrize_fc3_q,
cutoff_frequency);
free(fc3_normal_squared);
free(freqs);
free(eigvecs);
free(triplets);
free(fc3);
free(svecs);
free(multi);
Py_RETURN_NONE;
}
static PyObject * py_get_phonon(PyObject *self, PyObject *args)
{
PyArrayObject* frequencies_py;
PyArrayObject* eigenvectors_py;
PyArrayObject* q_py;
PyArrayObject* shortest_vectors_py;
PyArrayObject* multiplicity_py;
PyArrayObject* fc2_py;
PyArrayObject* atomic_masses_py;
PyArrayObject* p2s_map_py;
PyArrayObject* s2p_map_py;
PyArrayObject* reciprocal_lattice_py;
PyArrayObject* born_effective_charge_py;
PyArrayObject* q_direction_py;
PyArrayObject* dielectric_constant_py;
double nac_factor, unit_conversion_factor;
char uplo;
if (!PyArg_ParseTuple(args, "OOOOOOOOOdOOOOdc",
&frequencies_py,
&eigenvectors_py,
&q_py,
&fc2_py,
&shortest_vectors_py,
&multiplicity_py,
&atomic_masses_py,
&p2s_map_py,
&s2p_map_py,
&unit_conversion_factor,
&born_effective_charge_py,
&dielectric_constant_py,
&reciprocal_lattice_py,
&q_direction_py,
&nac_factor,
&uplo)) {
return NULL;
}
double* born;
double* dielectric;
double *q_dir;
double* freqs = (double*)frequencies_py->data;
/* npy_cdouble and lapack_complex_double may not be compatible. */
/* So eigenvectors should not be used in Python side */
lapack_complex_double* eigvecs =
(lapack_complex_double*)eigenvectors_py->data;
const double* q = (double*) q_py->data;
Darray* fc2 = convert_to_darray(fc2_py);
Darray* svecs = convert_to_darray(shortest_vectors_py);
Iarray* multi = convert_to_iarray(multiplicity_py);
const double* masses = (double*)atomic_masses_py->data;
const int* p2s = (int*)p2s_map_py->data;
const int* s2p = (int*)s2p_map_py->data;
const double* rec_lat = (double*)reciprocal_lattice_py->data;
if ((PyObject*)born_effective_charge_py == Py_None) {
born = NULL;
} else {
born = (double*)born_effective_charge_py->data;
}
if ((PyObject*)dielectric_constant_py == Py_None) {
dielectric = NULL;
} else {
dielectric = (double*)dielectric_constant_py->data;
}
if ((PyObject*)q_direction_py == Py_None) {
q_dir = NULL;
} else {
q_dir = (double*)q_direction_py->data;
}
get_phonons(eigvecs,
freqs,
q,
fc2,
masses,
p2s,
s2p,
multi,
svecs,
born,
dielectric,
rec_lat,
q_dir,
nac_factor,
unit_conversion_factor,
uplo);
free(fc2);
free(svecs);
free(multi);
Py_RETURN_NONE;
}
