quemb.molbe.pfrag.Frags.sd¶
- Frags.sd(lao, lmo, nocc, thr_bath, norb=None)¶
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 type: