expand_bands

ifermi.surface.expand_bands(bands, fractional_kpoints, supercell_dim=(3, 3, 3), center=(0, 0, 0))

Expand the band energies and k-points with periodic boundary conditions.

Parameters:

• bands (dict[Spin, ndarray]) – The band energies, given as a dictionary of {spin: energies}, where energies has the shape (nbands, nkpoints).

• fractional_kpoints (ndarray) – A (n, 3) float array of the fractional k-point coordinates.

• supercell_dim (tuple[int, int, int]) – The supercell mesh dimensions.

• center (tuple[int, int, int]) – The cell on which the supercell is centered.

Return type:

tuple[dict[Spin, ndarray], ndarray]

Returns:

(energies, kpoints) The expanded band energies and k-points.