spglib.kpoints module#
KPoints related operations.
- spglib.kpoints.get_ir_reciprocal_mesh(mesh, cell, is_shift=None, is_time_reversal=True, symprec=1e-05, is_dense=False)[source]#
Return k-points mesh and k-point map to the irreducible k-points.
The symmetry is searched from the input cell.
Parameters#
- mesharray_like
Uniform sampling mesh numbers. dtype=’intc’, shape=(3,)
- cellspglib cell tuple
Crystal structure.
- is_shiftarray_like, optional
[0, 0, 0] gives Gamma center mesh and value 1 gives half mesh shift. Default is None which equals to [0, 0, 0]. dtype=’intc’, shape=(3,)
- is_time_reversalbool, optional
Whether time reversal symmetry is included or not. Default is True.
- symprecfloat, optional
Symmetry tolerance in distance. Default is 1e-5.
- 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’ or ‘uintp’, shape=(prod(mesh),)
- grid_addressndarray
Address of all grid points. dtype=’intc’, shape=(prod(mesh), 3)