/* 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); }