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Restricts a molecule at a spatial orbital level to an active space
openfermion.ops.representations.get_active_space_integrals( one_body_integrals, two_body_integrals, occupied_indices=None, active_indices=None )
This active space may be defined by a list of active indices and doubly occupied indices. Note that one_body_integrals and two_body_integrals must be defined n an orthonormal basis set.
||One-body integrals of the target Hamiltonian|
||Two-body integrals of the target Hamiltonian|
||A list of spatial orbital indices indicating which orbitals should be considered doubly occupied.|
||A list of spatial orbital indices indicating which orbitals should be considered active.|
Tuple with the following entries:
core_constant: Adjustment to constant shift in Hamiltonian from integrating out core orbitals
one_body_integrals_new: one-electron integrals over active space.
two_body_integrals_new: two-electron integrals over active space.