static int test_spg_relocate_BZ_grid_address(void)
{
double rec_lattice[3][3] = {{-0.17573761, 0.17573761, 0.17573761},
{ 0.17573761, -0.17573761, 0.17573761},
{ 0.17573761, 0.17573761, -0.17573761}};
int rotations[][3][3] = {{{1, 0, 0},
{0, 1, 0},
{0, 0, 1}}};
int m = 40;
int mesh[] = {m, m, m};
int is_shift[] = {0, 0, 0};
int bz_grid_address[(m + 1) * (m + 1) * (m + 1)][3];
int bz_map[m * m * m * 8];
int grid_address[m * m * m][3];
int grid_mapping_table[m * m * m];
double q[] = {0, 0, 0};
int num_ir = spg_get_stabilized_reciprocal_mesh(grid_address,
grid_mapping_table,
mesh,
is_shift,
1,
1,
rotations,
1,
(double(*)[3])q);
if (num_ir) {
printf("*** spg_relocate_BZ_grid_address of NaCl structure ***:\n");
int num_q = spg_relocate_BZ_grid_address(bz_grid_address,
bz_map,
grid_address,
mesh,
rec_lattice,
is_shift);
printf("Number of k-points of NaCl Brillouin zone\n");
printf("with Gamma-centered 40x40x40 Monkhorst-Pack mesh is %d (65861).\n", num_q);
return 0;
} else {
return 1;
}
}
static PyObject * relocate_BZ_grid_address(PyObject *self, PyObject *args)
{
PyArrayObject* bz_grid_address_py;
PyArrayObject* bz_map_py;
PyArrayObject* grid_address_py;
PyArrayObject* mesh_py;
PyArrayObject* is_shift_py;
PyArrayObject* reciprocal_lattice_py;
if (!PyArg_ParseTuple(args, "OOOOOO",
&bz_grid_address_py,
&bz_map_py,
&grid_address_py,
&mesh_py,
&reciprocal_lattice_py,
&is_shift_py)) {
return NULL;
}
int (*bz_grid_address)[3] = (int(*)[3])PyArray_DATA(bz_grid_address_py);
int *bz_map = (int*)PyArray_DATA(bz_map_py);
SPGCONST int (*grid_address)[3] = (int(*)[3])PyArray_DATA(grid_address_py);
const int* mesh = (int*)PyArray_DATA(mesh_py);
const int* is_shift = (int*)PyArray_DATA(is_shift_py);
SPGCONST double (*reciprocal_lattice)[3] =
(double(*)[3])PyArray_DATA(reciprocal_lattice_py);
int num_ir_gp;
num_ir_gp = spg_relocate_BZ_grid_address(bz_grid_address,
bz_map,
grid_address,
mesh,
reciprocal_lattice,
is_shift);
return PyLong_FromLong((long) num_ir_gp);
}