/* Return 0 if failed */
int spgat_get_symmetry_with_collinear_spin(int rotation[][3][3],
double translation[][3],
int equivalent_atoms[],
const int max_size,
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const double spins[],
const int num_atom,
const double symprec,
const double angle_tolerance)
{
sym_set_angle_tolerance(angle_tolerance);
return get_symmetry_with_collinear_spin(rotation,
translation,
equivalent_atoms,
max_size,
lattice,
position,
types,
spins,
num_atom,
symprec);
}
/* Return 0 if failed */
int spg_refine_cell(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const double symprec)
{
sym_set_angle_tolerance(-1.0);
return refine_cell(lattice,
position,
types,
num_atom,
symprec);
}
/* Return 0 if failed */
int spg_find_primitive(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const double symprec)
{
sym_set_angle_tolerance(-1.0);
return find_primitive(lattice,
position,
types,
num_atom,
symprec);
}
/* Return 0 if failed */
int spg_get_multiplicity(SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec)
{
sym_set_angle_tolerance(-1.0);
return get_multiplicity(lattice,
position,
types,
num_atom,
symprec);
}
/*---------*/
SpglibDataset * spg_get_dataset(SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec)
{
sym_set_angle_tolerance(-1.0);
return get_dataset(lattice,
position,
types,
num_atom,
symprec);
}
/* Return 0 if failed */
int spgat_refine_cell(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const double symprec,
const double angle_tolerance)
{
sym_set_angle_tolerance(angle_tolerance);
return standardize_cell(lattice,
position,
types,
num_atom,
symprec);
}
/* Return 0 if failed */
int spg_get_schoenflies(char symbol[10],
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec)
{
sym_set_angle_tolerance(-1.0);
return get_schoenflies(symbol,
lattice,
position,
types,
num_atom,
symprec);
}
/* Return 0 if failed */
int spgat_get_international(char symbol[11],
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec,
const double angle_tolerance)
{
sym_set_angle_tolerance(angle_tolerance);
return get_international(symbol,
lattice,
position,
types,
num_atom,
symprec);
}
/* Return NULL if failed */
SpglibDataset *
spgat_get_dataset_with_hall_number(SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const int hall_number,
const double symprec,
const double angle_tolerance)
{
sym_set_angle_tolerance(angle_tolerance);
return get_dataset(lattice,
position,
types,
num_atom,
hall_number,
symprec);
}
/* Return 0 if failed */
int spgat_standardize_cell(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const int to_primitive,
const int no_idealize,
const double symprec,
const double angle_tolerance)
{
sym_set_angle_tolerance(angle_tolerance);
if (to_primitive) {
if (no_idealize) {
return get_standardized_cell(lattice,
position,
types,
num_atom,
1,
symprec);
} else {
return standardize_primitive(lattice,
position,
types,
num_atom,
symprec);
}
} else {
if (no_idealize) {
return get_standardized_cell(lattice,
position,
types,
num_atom,
0,
symprec);
} else {
return standardize_cell(lattice,
position,
types,
num_atom,
symprec);
}
}
}
/* Return 0 if failed */
int spg_get_symmetry(int rotation[][3][3],
double translation[][3],
const int max_size,
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec)
{
sym_set_angle_tolerance(-1.0);
return get_symmetry_from_dataset(rotation,
translation,
max_size,
lattice,
position,
types,
num_atom,
symprec);
}
/* Return 0 if failed */
int spgat_get_symmetry_numerical(int rotation[][3][3],
double translation[][3],
const int max_size,
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec,
const double angle_tolerance)
{
sym_set_angle_tolerance(angle_tolerance);
return get_symmetry_numerical(rotation,
translation,
max_size,
lattice,
position,
types,
num_atom,
symprec);
}
int spg_get_ir_kpoints(int map[],
SPGCONST double kpoints[][3],
const int num_kpoint,
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const int is_time_reversal,
const double symprec)
{
sym_set_angle_tolerance(-1.0);
return get_ir_kpoints(map,
kpoints,
num_kpoint,
lattice,
position,
types,
num_atom,
is_time_reversal,
symprec);
}
int spg_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)
{
sym_set_angle_tolerance(-1.0);
return get_ir_reciprocal_mesh(grid_address,
map,
mesh,
is_shift,
is_time_reversal,
lattice,
position,
types,
num_atom,
symprec);
}