openfermion.ops.representations.doci_hamiltonian.get_projected_integrals_from_doci

Generates a set of atomic integrals corresponding to this Hamiltonian

openfermion.ops.representations.doci_hamiltonian.get_projected_integrals_from_doci(
    hc, hr1, hr2
)

Makes the one and two-body integrals from the DOCI projectionof the hr1, hr2, and hc matrices. This is technically not well-defined, as hr2 is not generated in a one-to-one fashion. In particular, here we assume hr2 corresponds entirely to a pqqp term, while this could be equally well added to the pqpq term. This implies that calling

get_doci_from_integrals(*get_projected_integrals_from_doci(hc, hr1, hr2))

should return the same hc, hr1, and hr2, but there is no such guarantee for

get_projected_integrals_from_doci(*get_doci_from_integrals( one_body_integrals, two_body_integrals))

hc [numpy array]: The single-particle DOCI terms in matrix form hr1 [numpy array]: The off-diagonal DOCI Hamiltonian terms in matrix form hr2 [numpy array]: The diagonal DOCI Hamiltonian terms in matrix form

projected_onebody_integrals [numpy array]: The corresponding one-body integrals for the electronic structure Hamiltonian projected_twobody_integrals [numpy array]: The corresponding two body integrals for the electronic structure Hamiltonian