Developer’s API#
These APIs are for the internal usage and development of Spglib itself.
Python interface#
- spglib.get_pointgroup(rotations)[source]#
Return point group in international table symbol and number.
The symbols are mapped to the numbers as follows: 1 “1 ” 2 “-1 ” 3 “2 ” 4 “m ” 5 “2/m ” 6 “222 ” 7 “mm2 ” 8 “mmm ” 9 “4 ” 10 “-4 ” 11 “4/m ” 12 “422 ” 13 “4mm ” 14 “-42m ” 15 “4/mmm” 16 “3 ” 17 “-3 ” 18 “32 ” 19 “3m ” 20 “-3m ” 21 “6 ” 22 “-6 ” 23 “6/m ” 24 “622 ” 25 “6mm ” 26 “-62m ” 27 “6/mmm” 28 “23 ” 29 “m-3 ” 30 “432 ” 31 “-43m ” 32 “m-3m “
- spglib.get_layergroup(cell, aperiodic_dir=2, symprec=1e-05)[source]#
Return layer group in ….
If it fails, None is returned.
- spglib.get_symmetry_layerdataset(cell, aperiodic_dir=2, symprec=1e-05)#
TODO: Add comments.
- spglib.get_grid_point_from_address(grid_address, mesh)[source]#
Return grid point index by translating grid address.
- spglib.get_stabilized_reciprocal_mesh(mesh, rotations, is_shift=None, is_time_reversal=True, qpoints=None, is_dense=False)[source]#
Return k-point map to the irreducible k-points and k-point grid points.
The symmetry is searched from the input rotation matrices in real space.
Parameters#
- mesharray_like
Uniform sampling mesh numbers. dtype=’intc’, shape=(3,)
- rotationsarray_like
Rotation matrices with respect to real space basis vectors. dtype=’intc’, shape=(rotations, 3)
- is_shiftarray_like
[0, 0, 0] gives Gamma center mesh and value 1 gives half mesh shift. dtype=’intc’, shape=(3,)
- is_time_reversalbool
Time reversal symmetry is included or not.
- qpointsarray_like
q-points used as stabilizer(s) given in reciprocal space with respect to reciprocal basis vectors. dtype=’double’, shape=(qpoints ,3) or (3,)
- is_densebool, optional
grid_mapping_table is returned with dtype=’uintp’ if True. Otherwise its dtype=’intc’. Default is False.
Returns#
- grid_mapping_tablendarray
Grid point mapping table to ir-gird-points. dtype=’intc’, shape=(prod(mesh),)
- grid_addressndarray
Address of all grid points. Each address is given by three unsigned integers. dtype=’intc’, shape=(prod(mesh), 3)
- spglib.get_grid_points_by_rotations(address_orig, reciprocal_rotations, mesh, is_shift=None, is_dense=False)[source]#
Return grid points obtained after rotating input grid address.
Parameters#
- address_origarray_like
Grid point address to be rotated. dtype=’intc’, shape=(3,)
- reciprocal_rotationsarray_like
Rotation matrices {R} with respect to reciprocal basis vectors. Defined by q’=Rq. dtype=’intc’, shape=(rotations, 3, 3)
- mesharray_like
dtype=’intc’, shape=(3,)
- is_shiftarray_like, optional
With (1) or without (0) half grid shifts with respect to grid intervals sampled along reciprocal basis vectors. Default is None, which gives [0, 0, 0].
- is_densebool, optional
rot_grid_points is returned with dtype=’uintp’ if True. Otherwise its dtype=’intc’. Default is False.
Returns#
- rot_grid_pointsndarray
Grid points obtained after rotating input grid address dtype=’intc’ or ‘uintp’, shape=(rotations,)
- spglib.get_BZ_grid_points_by_rotations(address_orig, reciprocal_rotations, mesh, bz_map, is_shift=None, is_dense=False)[source]#
Return grid points obtained after rotating input grid address.
Parameters#
- address_origarray_like
Grid point address to be rotated. dtype=’intc’, shape=(3,)
- reciprocal_rotationsarray_like
Rotation matrices {R} with respect to reciprocal basis vectors. Defined by q’=Rq. dtype=’intc’, shape=(rotations, 3, 3)
- mesharray_like
dtype=’intc’, shape=(3,)
- bz_maparray_like
TODO
- is_shiftarray_like, optional
With (1) or without (0) half grid shifts with respect to grid intervals sampled along reciprocal basis vectors. Default is None, which gives [0, 0, 0].
- is_densebool, optional
rot_grid_points is returned with dtype=’uintp’ if True. Otherwise its dtype=’intc’. Default is False.
Returns#
- rot_grid_pointsndarray
Grid points obtained after rotating input grid address dtype=’intc’ or ‘uintp’, shape=(rotations,)
- spglib.relocate_BZ_grid_address(grid_address, mesh, reciprocal_lattice, is_shift=None, is_dense=False)[source]#
Grid addresses are relocated to be inside first Brillouin zone.
Number of ir-grid-points inside Brillouin zone is returned. It is assumed that the following arrays have the shapes of
bz_grid_address : (num_grid_points_in_FBZ, 3) bz_map (prod(mesh * 2), )
Note that the shape of grid_address is (prod(mesh), 3) and the addresses in grid_address are arranged to be in parallelepiped made of reciprocal basis vectors. The addresses in bz_grid_address are inside the first Brillouin zone or on its surface. Each address in grid_address is mapped to one of those in bz_grid_address by a reciprocal lattice vector (including zero vector) with keeping element order. For those inside first Brillouin zone, the mapping is one-to-one. For those on the first Brillouin zone surface, more than one addresses in bz_grid_address that are equivalent by the reciprocal lattice translations are mapped to one address in grid_address. In this case, those grid points except for one of them are appended to the tail of this array, for which bz_grid_address has the following data storing:
|------------------array size of bz_grid_address-------------------------| |--those equivalent to grid_address--|--those on surface except for one--| |-----array size of grid_address-----|
Number of grid points stored in bz_grid_address is returned. bz_map is used to recover grid point index expanded to include BZ surface from grid address. The grid point indices are mapped to (mesh[0] * 2) x (mesh[1] * 2) x (mesh[2] * 2) space (bz_map).