quemb.kbe.pbe.BE.localize

BE.localize(lo_method, iao_valence_basis='sto-3g', core_basis='sto-3g', iao_wannier=True, iao_val_core=True)

Orbital localization

Performs orbital localization computations for periodic systems. For large basis, IAO is recommended augmented with PAO orbitals.

Parameters:

• lo_method (str) – Localization method in quantum chemistry. ‘lowdin’, ‘boys’,’iao’, and ‘wannier’ are supported.

• iao_valence_basis (str) – Name of valence basis set for IAO scheme. ‘sto-3g’ suffice for most cases.

• core_basis (str) – Name of core basis set for IAO scheme. ‘sto-3g’ suffice for most cases.

• iao_wannier (bool) – Whether to perform Wannier localization in the IAO space