int spg_get_ir_reciprocal_mesh( int grid_point[][3],
int map[],
const int mesh[3],
const int is_shift[3],
const int is_time_reversal,
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec )
{
Symmetry *symmetry;
Cell *cell;
int num_ir;
cell = cel_alloc_cell( num_atom );
cel_set_cell( cell, lattice, position, types );
symmetry = sym_get_operation( cell, symprec );
num_ir = kpt_get_irreducible_reciprocal_mesh( grid_point,
map,
mesh,
is_shift,
is_time_reversal,
lattice,
symmetry,
symprec );
cel_free_cell( cell );
sym_free_symmetry( symmetry );
return num_ir;
}
/*---------*/
static int get_ir_reciprocal_mesh(int grid_address[][3],
int map[],
const int mesh[3],
const int is_shift[3],
const int is_time_reversal,
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec)
{
SpglibDataset *dataset;
int num_ir, i;
MatINT *rotations;
dataset = get_dataset(lattice,
position,
types,
num_atom,
symprec);
rotations = mat_alloc_MatINT(dataset->n_operations);
for (i = 0; i < dataset->n_operations; i++) {
mat_copy_matrix_i3(rotations->mat[i], dataset->rotations[i]);
}
num_ir = kpt_get_irreducible_reciprocal_mesh(grid_address,
map,
mesh,
is_shift,
is_time_reversal,
rotations);
mat_free_MatINT(rotations);
spg_free_dataset(dataset);
return num_ir;
}
static int get_ir_triplets_at_q(int map_triplets[],
int map_q[],
int grid_address[][3],
const int grid_point,
const int mesh[3],
const MatINT * rot_reciprocal)
{
int i, j, num_grid, q_2, num_ir_q, num_ir_triplets, ir_grid_point;
int mesh_double[3], is_shift[3];
int address_double0[3], address_double1[3], address_double2[3];
int *ir_grid_points, *third_q;
double tolerance;
double stabilizer_q[1][3];
MatINT *rot_reciprocal_q;
tolerance = 0.01 / (mesh[0] + mesh[1] + mesh[2]);
num_grid = mesh[0] * mesh[1] * mesh[2];
for (i = 0; i < 3; i++) {
/* Only consider the gamma-point */
is_shift[i] = 0;
mesh_double[i] = mesh[i] * 2;
}
/* Search irreducible q-points (map_q) with a stabilizer */
/* q */
grid_point_to_address_double(address_double0, grid_point, mesh, is_shift);
for (i = 0; i < 3; i++) {
stabilizer_q[0][i] =
(double)address_double0[i] / mesh_double[i] - (address_double0[i] > mesh[i]);
}
rot_reciprocal_q = kpt_get_point_group_reciprocal_with_q(rot_reciprocal,
tolerance,
1,
stabilizer_q);
num_ir_q = kpt_get_irreducible_reciprocal_mesh(grid_address,
map_q,
mesh,
is_shift,
rot_reciprocal_q);
mat_free_MatINT(rot_reciprocal_q);
third_q = (int*) malloc(sizeof(int) * num_ir_q);
ir_grid_points = (int*) malloc(sizeof(int) * num_ir_q);
num_ir_q = 0;
for (i = 0; i < num_grid; i++) {
if (map_q[i] == i) {
ir_grid_points[num_ir_q] = i;
num_ir_q++;
}
map_triplets[i] = -1;
}
#pragma omp parallel for private(j, address_double1, address_double2)
for (i = 0; i < num_ir_q; i++) {
grid_point_to_address_double(address_double1,
ir_grid_points[i],
mesh,
is_shift); /* q' */
for (j = 0; j < 3; j++) { /* q'' */
address_double2[j] = - address_double0[j] - address_double1[j];
}
third_q[i] = kgd_get_grid_point_double_mesh(address_double2, mesh);
}
num_ir_triplets = 0;
for (i = 0; i < num_ir_q; i++) {
ir_grid_point = ir_grid_points[i];
q_2 = third_q[i];
if (map_triplets[map_q[q_2]] > -1) {
map_triplets[ir_grid_point] = map_q[q_2];
} else {
map_triplets[ir_grid_point] = ir_grid_point;
num_ir_triplets++;
}
}
#pragma omp parallel for
for (i = 0; i < num_grid; i++) {
map_triplets[i] = map_triplets[map_q[i]];
}
free(third_q);
third_q = NULL;
free(ir_grid_points);
ir_grid_points = NULL;
return num_ir_triplets;
}
