pyscfad.pbc.scf.khf_lite.KSCFLite.get_bands#

KSCFLite.get_bands(kpts_band, cell=None, dm_kpts=None, kpts=None)[source]#

Get energy bands at the given (arbitrary) ‘band’ k-points.

The Fock operator is rebuilt at kpts_band from the (converged) density matrix on the SCF k-point mesh, then diagonalized.

Returns:

Band energies, (nkpts_band, nmo)

(or (nmo,) for a single k-point input).

mo_coeff: Band orbitals, (nkpts_band, nao, nmo)

(or (nao, nmo) for a single k-point input).

Return type:

mo_energy

Parameters:

  • kpts_band (ArrayLike)

  • cell (Cell | None)

  • dm_kpts (ArrayLike | None)

  • kpts (ArrayLike | None)