quemb.molbe.pfrag.Frags.get_nsocc¶

Frags.get_nsocc(S, C, nocc, ncore=0)¶

Get the number of occupied orbitals for the fragment.

Parameters:

S (ndarray) – Overlap matrix.
C (ndarray) – Molecular orbital coefficients.
nocc (int) – Number of occupied orbitals.
ncore (int, optional) – Number of core orbitals, by default 0.

Returns:

Projected density matrix.

Return type: