/* Each value of 'map' correspnds to the index of grid_point. */
int kpt_get_irreducible_reciprocal_mesh(int grid_points[][3],
int map[],
const int mesh[3],
const int is_shift[3],
const int is_time_reversal,
const Symmetry * symmetry)
{
int i;
PointSymmetry point_symmetry;
MatINT *rotations;
rotations = mat_alloc_MatINT(symmetry->size);
for (i = 0; i < symmetry->size; i++) {
mat_copy_matrix_i3(rotations->mat[i], symmetry->rot[i]);
}
point_symmetry = get_point_group_reciprocal(rotations,
is_time_reversal);
mat_free_MatINT(rotations);
#ifdef _OPENMP
return get_ir_reciprocal_mesh_openmp(grid_points,
map,
mesh,
is_shift,
&point_symmetry);
#else
return get_ir_reciprocal_mesh(grid_points,
map,
mesh,
is_shift,
&point_symmetry);
#endif
}
int kpt_get_stabilized_reciprocal_mesh(int grid_address[][3],
int map[],
const int mesh[3],
const int is_shift[3],
const int is_time_reversal,
const MatINT * rotations,
const int num_q,
SPGCONST double qpoints[][3])
{
int num_ir;
MatINT *rot_reciprocal, *rot_reciprocal_q;
double tolerance;
rot_reciprocal = NULL;
rot_reciprocal_q = NULL;
rot_reciprocal = get_point_group_reciprocal(rotations, is_time_reversal);
tolerance = 0.01 / (mesh[0] + mesh[1] + mesh[2]);
rot_reciprocal_q = get_point_group_reciprocal_with_q(rot_reciprocal,
tolerance,
num_q,
qpoints);
num_ir = get_ir_reciprocal_mesh(grid_address,
map,
mesh,
is_shift,
rot_reciprocal_q);
mat_free_MatINT(rot_reciprocal_q);
rot_reciprocal_q = NULL;
mat_free_MatINT(rot_reciprocal);
rot_reciprocal = NULL;
return num_ir;
}
/* Each value of 'map' correspnds to the index of grid_point. */
int kpt_get_irreducible_reciprocal_mesh(int grid_address[][3],
int map[],
const int mesh[3],
const int is_shift[3],
const int is_time_reversal,
const MatINT *rotations)
{
int num_ir;
MatINT *rot_reciprocal;
rot_reciprocal = get_point_group_reciprocal(rotations, is_time_reversal);
#ifdef _OPENMP
num_ir = get_ir_reciprocal_mesh_openmp(grid_address,
map,
mesh,
is_shift,
rot_reciprocal);
#else
num_ir = get_ir_reciprocal_mesh(grid_address,
map,
mesh,
is_shift,
rot_reciprocal);
#endif
mat_free_MatINT(rot_reciprocal);
return num_ir;
}
int kpt_get_ir_triplets_at_q(int weights[],
int grid_points[][3],
int third_q[],
const int grid_point,
const int mesh[3],
const int is_time_reversal,
const MatINT * rotations)
{
PointSymmetry pointgroup;
pointgroup = get_point_group_reciprocal(rotations,
is_time_reversal);
return get_ir_triplets_at_q(weights,
grid_points,
third_q,
grid_point,
mesh,
&pointgroup);
}
int kpt_get_ir_triplets_at_q(int map_triplets[],
int map_q[],
int grid_address[][3],
const int grid_point,
const int mesh[3],
const int is_time_reversal,
const MatINT * rotations)
{
int num_ir;
MatINT *rot_reciprocal;
rot_reciprocal = get_point_group_reciprocal(rotations, is_time_reversal);
num_ir = get_ir_triplets_at_q(map_triplets,
map_q,
grid_address,
grid_point,
mesh,
rot_reciprocal);
mat_free_MatINT(rot_reciprocal);
return num_ir;
}
int kpt_get_irreducible_kpoints(int map[],
SPGCONST double kpoints[][3],
const int num_kpoint,
const Symmetry * symmetry,
const int is_time_reversal,
const double symprec)
{
int i;
PointSymmetry point_symmetry;
MatINT *rotations;
rotations = mat_alloc_MatINT(symmetry->size);
for (i = 0; i < symmetry->size; i++) {
mat_copy_matrix_i3(rotations->mat[i], symmetry->rot[i]);
}
point_symmetry = get_point_group_reciprocal(rotations,
is_time_reversal);
mat_free_MatINT(rotations);
return get_ir_kpoints(map, kpoints, num_kpoint, &point_symmetry, symprec);
}
int kpt_get_stabilized_reciprocal_mesh(int grid_points[][3],
int map[],
const int mesh[3],
const int is_shift[3],
const int is_time_reversal,
const MatINT * rotations,
const int num_q,
SPGCONST double qpoints[][3])
{
PointSymmetry pointgroup, pointgroup_q;
double tolerance;
pointgroup = get_point_group_reciprocal(rotations,
is_time_reversal);
tolerance = 0.1 / (mesh[0] + mesh[1] + mesh[2]);
pointgroup_q = get_point_group_reciprocal_with_q(&pointgroup,
tolerance,
num_q,
qpoints);
#ifdef _OPENMP
return get_ir_reciprocal_mesh_openmp(grid_points,
map,
mesh,
is_shift,
&pointgroup_q);
#else
return get_ir_reciprocal_mesh(grid_points,
map,
mesh,
is_shift,
&pointgroup_q);
#endif
}
MatINT *kpt_get_point_group_reciprocal(const MatINT * rotations,
const int is_time_reversal)
{
return get_point_group_reciprocal(rotations, is_time_reversal);
}
