pyscfad.mp.mp2.MP2.make_rdm1

MP2.make_rdm1(t2=None, eris=None, ao_repr=False)

Spin-traced one-particle density matrix. The occupied-virtual orbital response is not included.

dm1[p,q] = <q_alpha^dagger p_alpha> + <q_beta^dagger p_beta>

The convention of 1-pdm is based on McWeeney’s book, Eq (5.4.20). The contraction between 1-particle Hamiltonian and rdm1 is E = einsum(‘pq,qp’, h1, rdm1)

Kwargs:

ao_reprboolean

Whether to transform 1-particle density matrix to AO representation.