static int test_spg_get_stabilized_reciprocal_mesh(void)
{
SpglibDataset *dataset;
double lattice[3][3] = {{4, 0, 0}, {0, 4, 0}, {0, 0, 3}};
double position[][3] =
{
{0, 0, 0},
{0.5, 0.5, 0.5},
{0.3, 0.3, 0},
{0.7, 0.7, 0},
{0.2, 0.8, 0.5},
{0.8, 0.2, 0.5},
};
int types[] = {1, 1, 2, 2, 2, 2};
int num_atom = 6;
dataset = spg_get_dataset(lattice,
position,
types,
num_atom,
1e-5);
if (dataset == NULL) {
return 1;
}
int m = 40;
int mesh[] = {m, m, m};
int is_shift[] = {1, 1, 1};
int grid_address[m * m * m][3];
int grid_mapping_table[m * m * m];
double q[] = {0, 0.5, 0.5};
printf("*** spg_get_stabilized_reciprocal_mesh of Rutile structure ***:\n");
int num_ir = spg_get_stabilized_reciprocal_mesh(grid_address,
grid_mapping_table,
mesh,
is_shift,
1,
dataset->n_operations,
dataset->rotations,
1,
(double(*)[3])q);
spg_free_dataset(dataset);
if (num_ir) {
printf("Number of irreducible k-points stabilized by q=(0, 1/2, 1/2) of Rutile with\n");
printf("40x40x40 Monkhorst-Pack mesh is %d (8000).\n", num_ir);
return 0;
} else {
return 1;
}
}
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 * get_stabilized_reciprocal_mesh(PyObject *self, PyObject *args)
{
PyArrayObject* grid_address_py;
PyArrayObject* map;
PyArrayObject* mesh;
PyArrayObject* is_shift;
int is_time_reversal;
PyArrayObject* rotations;
PyArrayObject* qpoints;
if (!PyArg_ParseTuple(args, "OOOOiOO",
&grid_address_py,
&map,
&mesh,
&is_shift,
&is_time_reversal,
&rotations,
&qpoints)) {
return NULL;
}
int (*grid_address)[3] = (int(*)[3])PyArray_DATA(grid_address_py);
int *map_int = (int*)PyArray_DATA(map);
const int* mesh_int = (int*)PyArray_DATA(mesh);
const int* is_shift_int = (int*)PyArray_DATA(is_shift);
SPGCONST int (*rot)[3][3] = (int(*)[3][3])PyArray_DATA(rotations);
const int num_rot = PyArray_DIMS(rotations)[0];
SPGCONST double (*q)[3] = (double(*)[3])PyArray_DATA(qpoints);
const int num_q = PyArray_DIMS(qpoints)[0];
const int num_ir = spg_get_stabilized_reciprocal_mesh(grid_address,
map_int,
mesh_int,
is_shift_int,
is_time_reversal,
num_rot,
rot,
num_q,
q);
return PyLong_FromLong((long) num_ir);
}
static PyObject * get_stabilized_reciprocal_mesh(PyObject *self, PyObject *args)
{
PyArrayObject* grid_address_py;
PyArrayObject* map;
PyArrayObject* mesh;
PyArrayObject* is_shift;
int is_time_reversal;
PyArrayObject* rotations;
PyArrayObject* qpoints;
if (!PyArg_ParseTuple(args, "OOOOiOO",
&grid_address_py,
&map,
&mesh,
&is_shift,
&is_time_reversal,
&rotations,
&qpoints)) {
return NULL;
}
int (*grid_address)[3] = (int(*)[3])grid_address_py->data;
int *map_int = (int*)map->data;
const int* mesh_int = (int*)mesh->data;
const int* is_shift_int = (int*)is_shift->data;
SPGCONST int (*rot)[3][3] = (int(*)[3][3])rotations->data;
const int num_rot = rotations->dimensions[0];
SPGCONST double (*q)[3] = (double(*)[3])qpoints->data;
const int num_q = qpoints->dimensions[0];
const int num_ir = spg_get_stabilized_reciprocal_mesh(grid_address,
map_int,
mesh_int,
is_shift_int,
is_time_reversal,
num_rot,
rot,
num_q,
q);
return PyInt_FromLong((long) num_ir);
}
static PyObject * get_stabilized_reciprocal_mesh(PyObject *self, PyObject *args)
{
int i, j, k;
PyArrayObject* grid_point;
PyArrayObject* map;
PyArrayObject* mesh;
PyArrayObject* is_shift;
int is_time_reversal;
PyArrayObject* rotations;
PyArrayObject* qpoints;
if (!PyArg_ParseTuple(args, "OOOOiOO",
&grid_point,
&map,
&mesh,
&is_shift,
&is_time_reversal,
&rotations,
&qpoints)) {
return NULL;
}
long *grid_long = (long*)grid_point->data;
const int num_grid = grid_point->dimensions[0];
int grid_int[num_grid][3];
long *map_long = (long*)map->data;
int map_int[num_grid];
int mesh_int[3];
int is_shift_int[3];
const long* mesh_long = (long*)mesh->data;
const long* is_shift_long = (long*)is_shift->data;
for (i = 0; i < 3; i++) {
mesh_int[i] = (int) mesh_long[i];
is_shift_int[i] = (int) is_shift_long[i];
}
const long* rot_long = (long*)rotations->data;
const int num_rot = rotations->dimensions[0];
int rot[num_rot][3][3];
for (i = 0; i < num_rot; i++) {
for (j = 0; j < 3; j++) {
for (k = 0; k < 3; k++) {
rot[i][j][k] = (int) rot_long[ i*9 + j*3 + k ];
}
}
}
SPGCONST double (*q)[3] = (double(*)[3])qpoints->data;
const int num_q = qpoints->dimensions[0];
/* Check memory space */
if (mesh_int[0]*mesh_int[1]*mesh_int[2] > num_grid) {
return NULL;
}
const int num_ir = spg_get_stabilized_reciprocal_mesh(grid_int,
map_int,
mesh_int,
is_shift_int,
is_time_reversal,
num_rot,
rot,
num_q,
q);
for (i = 0; i < mesh_int[0] * mesh_int[1] * mesh_int[2]; i++) {
for (j = 0; j < 3; j++) {
grid_long[ i*3 + j ] = (long) grid_int[i][j];
}
map_long[i] = (long) map_int[i];
}
return PyInt_FromLong((long) num_ir);
}
