vibeqc.projected_atomic_orbitals

vibeqc.projected_atomic_orbitals(occupied_coefficients, overlap, fock, *, ao_indices=None, linear_dependence_threshold=1e-08, occupied_tolerance=1e-08)

Project occupieds from selected AOs and canonically orthogonalize.

ao_indices is the union of the atom-centred AOs in a pair domain. Passing None selects the full AO space and provides the exact virtual limit. Eigenvalues are retained relative to the largest PAO Gram eigenvalue, which makes the threshold invariant to a uniform AO scaling.

Parameters:

• occupied_coefficients (ndarray)

• overlap (ndarray)

• fock (ndarray)

• ao_indices (Sequence[int] | ndarray | None)

• linear_dependence_threshold (float)

• occupied_tolerance (float)

Return type:

AICCM2026DevBPAOSpace