quemb.molbe.be_parallel.run_solver_u

quemb.molbe.be_parallel.run_solver_u(fobj_a, fobj_b, solver, enuc, hf_veff, relax_density=False, frozen=False, use_cumulant=True, ereturn=True)

Run a quantum chemistry solver to compute the reduced density matrices.

Parameters:

  • fobj_a – Alpha spin molbe.pfrag.Frags object

  • fobj_b – Beta spin molbe.pfrag.Frags object

  • solver (str) – High-level solver in bootstrap embedding. Supported value is “UCCSD”

  • enuc (float) – Nuclear component of the energy

  • hf_veff (tuple of ndarray, optional) – Alpha and beta spin Hartree-Fock effective potentials.

  • relax_density (bool, optional) – If True, uses relaxed density matrix for UCCSD, defaults to False.

  • frozen (bool, optional) – If True, uses frozen core, defaults to False

  • use_cumulant (bool, optional) – If True, uses the cumulant approximation for RDM2. Default is True.

  • ereturn (bool, optional) – If True, return the computed energy. Defaults to False.

Returns:

As implemented, only returns the UCCSD fragment energy

Return type:

float