quemb.molbe.solver.solve_block2

quemb.molbe.solver.solve_block2(mf, nocc, frag_scratch, DMRG_args, use_cumulant)

DMRG fragment solver using the pyscf.dmrgscf wrapper.

Parameters:

  • mf (RHF) – Mean field object or similar following the data signature of the pyscf.RHF class.

  • nocc (int) – Number of occupied MOs in the fragment, used for constructing the fragment 1- and 2-RDMs.

  • frag_scratch (WorkDir) – Fragment-level DMRG scratch directory.

  • use_cumulant (bool) – Use the cumulant energy expression.

Returns:

rdm1: numpy.ndarray

1-Particle reduced density matrix for fragment.

rdm2: numpy.ndarray

2-Particle reduced density matrix for fragment.