grogupy._core.hsk

grogupy._core.hsk(H: ndarray[Any, dtype[_ScalarType_co]], S: ndarray[Any, dtype[_ScalarType_co]], sc_off: ndarray[Any, dtype[_ScalarType_co]], k: tuple = (0, 0, 0)) → tuple[ndarray[Any, dtype[_ScalarType_co]], ndarray[Any, dtype[_ScalarType_co]]]

Speed up Hk and Sk generation.

Calculates the Hamiltonian and the Overlap matrix at a given k point. It is faster that the sisl version.

Parameters

H: NDArray

Hamiltonian in spin box form

ss: NDArray

Overlap matrix in spin box form

sc_off: list

supercell indexes of the Hamiltonian

k: tuple, optional

The k point where the matrices are set up. Defaults to (0, 0, 0)

Returns

NDArray

Hamiltonian at the given k point

NDArray

Overlap matrix at the given k point