pyscfad.xtb.kxtb.GFN1KXTB.get_init_guess

GFN1KXTB.get_init_guess(cell=None, key='refocc', s1e=None)

Parameters:

• cell (Cell | None)

• key (str)

• s1e (Array | ndarray | bool | number | bool | int | float | complex | TypedNdArray | None)

Return type:

Array