quemb.molbe.pfrag.Frags.sd

Frags.sd(lao, lmo, nocc, thr_bath, norb=None, return_orb_count=False)

Perform Schmidt decomposition for the fragment.

Parameters:

• lao (ndarray) – Orthogonalized AOs

• lmo (ndarray) – Local molecular orbital coefficients.

• nocc (int) – Number of occupied orbitals.

• thr_bath (float,) – Threshold for bath orbitals in Schmidt decomposition

• norb (int, optional) – Specify number of bath orbitals. Used for UBE, where different number of alpha and beta orbitals Default is None, allowing orbitals to be chosen by threshold

• return_orb_count (bool, optional) – Retrun the number of orbitals in each space, for UBE use/ Default is False