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;
}
