pyscfad.pbc.gto.cell_lite.CellLite.make_kpts

CellLite.make_kpts(nks, wrap_around=False, with_gamma_point=True, scaled_center=None, space_group_symmetry=False, time_reversal_symmetry=False, **kwargs)

Given number of kpoints along x,y,z , generate kpoints

Parameters:

nks – (3,) ndarray

Kwargs:

wrap_aroundbool

To ensure all kpts are in first Brillouin zone.

with_gamma_pointbool

Whether to shift Monkhorst-pack grid to include gamma-point.

scaled_center(3,) array

Shift all points in the Monkhorst-pack grid to be centered on scaled_center, given as the zeroth index of the returned kpts. Scaled meaning that the k-points are scaled to a grid from [-1,1] x [-1,1] x [-1,1]

space_group_symmetrybool

Whether to consider space group symmetry

time_reversal_symmetrybool

Whether to consider time reversal symmetry

Returns:

kpts in absolute value (unit 1/Bohr). Gamma point is placed at the first place in the k-points list; instance of KPoints if k-point symmetry is considered

Examples:

>>> cell.make_kpts((4,4,4))