quemb.molbe.lo.get_loc

quemb.molbe.lo.get_loc(mol, C, method='ER', pop_method=None, init_guess='atomic')

Import, initialize, and call localization procedure method for C from PySCF

Parameters:

  • mol (Mole) – mol object

  • C (ndarray[tuple[int, ...], dtype[TypeVar(T_dtype_co, bound= generic, covariant=True)]]) – MO coefficients

  • method (Literal['ER', 'PM', 'FB']) – Localization method. Options include: EDMINSTON-RUEDENBERG, ER; PIPEK-MIZEY, PIPEK, PM; FOSTER-BOYS, BOYS, FB

  • pop_method (str | None) – Method for calculating orbital population, by default ‘meta-lowdin’ See pyscf.lo for more details and options. This is only used for Pipek-Mezey localization

  • init_guess (ndarray[tuple[int, ...], dtype[TypeVar(T_dtype_co, bound= generic, covariant=True)]] | str | None) – Initial guess for localization optimization. Default is atomic, See pyscf.lo for more details and options

Returns:

mlo – Localized mol object

Return type:

quemb.shared.typing.Matrix