void spg_get_neighboring_grid_points(int relative_grid_points[],
const int grid_point,
SPGCONST int relative_grid_address[][3],
const int num_relative_grid_address,
const int mesh[3],
SPGCONST int bz_grid_address[][3],
const int bz_map[])
{
kpt_get_neighboring_grid_points(relative_grid_points,
grid_point,
relative_grid_address,
num_relative_grid_address,
mesh,
bz_grid_address,
bz_map);
}
static PyObject * py_get_neighboring_gird_points(PyObject *self, PyObject *args)
{
PyArrayObject* relative_grid_points_py;
PyArrayObject* grid_points_py;
PyArrayObject* relative_grid_address_py;
PyArrayObject* mesh_py;
PyArrayObject* bz_grid_address_py;
PyArrayObject* bz_map_py;
if (!PyArg_ParseTuple(args, "OOOOOO",
&relative_grid_points_py,
&grid_points_py,
&relative_grid_address_py,
&mesh_py,
&bz_grid_address_py,
&bz_map_py)) {
return NULL;
}
int* relative_grid_points = (int*)relative_grid_points_py->data;
const int *grid_points = (int*)grid_points_py->data;
const int num_grid_points = (int)grid_points_py->dimensions[0];
SPGCONST int (*relative_grid_address)[3] =
(int(*)[3])relative_grid_address_py->data;
const int num_relative_grid_address = relative_grid_address_py->dimensions[0];
const int *mesh = (int*)mesh_py->data;
SPGCONST int (*bz_grid_address)[3] = (int(*)[3])bz_grid_address_py->data;
const int *bz_map = (int*)bz_map_py->data;
int i;
#pragma omp parallel for
for (i = 0; i < num_grid_points; i++) {
kpt_get_neighboring_grid_points
(relative_grid_points + i * num_relative_grid_address,
grid_points[i],
relative_grid_address,
num_relative_grid_address,
mesh,
bz_grid_address,
bz_map);
}
Py_RETURN_NONE;
}
static void get_triplet_tetrahedra_vertices
(int vertices[2][24][4],
SPGCONST int relative_grid_address[2][24][4][3],
const int mesh[3],
const int triplet[3],
SPGCONST int bz_grid_address[][3],
const int bz_map[])
{
int i, j;
for (i = 0; i < 2; i++) {
for (j = 0; j < 24; j++) {
kpt_get_neighboring_grid_points(vertices[i][j],
triplet[i + 1],
relative_grid_address[i][j],
4,
mesh,
bz_grid_address,
bz_map);
}
}
}
static PyObject * py_set_integration_weights(PyObject *self, PyObject *args)
{
PyArrayObject* iw_py;
PyArrayObject* frequency_points_py;
PyArrayObject* relative_grid_address_py;
PyArrayObject* mesh_py;
PyArrayObject* grid_points_py;
PyArrayObject* frequencies_py;
PyArrayObject* bz_grid_address_py;
PyArrayObject* bz_map_py;
if (!PyArg_ParseTuple(args, "OOOOOOOO",
&iw_py,
&frequency_points_py,
&relative_grid_address_py,
&mesh_py,
&grid_points_py,
&frequencies_py,
&bz_grid_address_py,
&bz_map_py)) {
return NULL;
}
double *iw = (double*)iw_py->data;
const double *frequency_points = (double*)frequency_points_py->data;
const int num_band0 = frequency_points_py->dimensions[0];
SPGCONST int (*relative_grid_address)[4][3] =
(int(*)[4][3])relative_grid_address_py->data;
const int *mesh = (int*)mesh_py->data;
SPGCONST int *grid_points = (int*)grid_points_py->data;
const int num_gp = (int)grid_points_py->dimensions[0];
SPGCONST int (*bz_grid_address)[3] = (int(*)[3])bz_grid_address_py->data;
const int *bz_map = (int*)bz_map_py->data;
const double *frequencies = (double*)frequencies_py->data;
const int num_band = (int)frequencies_py->dimensions[1];
int i, j, k, bi;
int vertices[24][4];
double freq_vertices[24][4];
#pragma omp parallel for private(j, k, bi, vertices, freq_vertices)
for (i = 0; i < num_gp; i++) {
for (j = 0; j < 24; j++) {
kpt_get_neighboring_grid_points(vertices[j],
grid_points[i],
relative_grid_address[j],
4,
mesh,
bz_grid_address,
bz_map);
}
for (bi = 0; bi < num_band; bi++) {
for (j = 0; j < 24; j++) {
for (k = 0; k < 4; k++) {
freq_vertices[j][k] = frequencies[vertices[j][k] * num_band + bi];
}
}
for (j = 0; j < num_band0; j++) {
iw[i * num_band0 * num_band + j * num_band + bi] =
thm_get_integration_weight(frequency_points[j], freq_vertices, 'I');
}
}
}
Py_RETURN_NONE;
}
