quemb.molbe.solver.be_func_u

quemb.molbe.solver.be_func_u(pot, Fobjs, solver, enuc, hf_veff=None, eeval=False, ereturn=False, relax_density=False, use_cumulant=True, frozen=False)

Perform bootstrap embedding calculations for each fragment with UCCSD.

This function computes the energy and/or error for each fragment in a molecular system using various quantum chemistry solvers.

Parameters:

  • pot (list) – List of potentials.

  • Fobjs (list) – zip list of class:quemb.molbe.fragment.fragpart, alpha and beta List of fragment objects. Each element is a tuple with the alpha and beta components

  • solver (str) – Quantum chemistry solver to use (‘UCCSD’).

  • enuc (float) – Nuclear energy.

  • hf_veff (tuple of ndarray, optional) – Hartree-Fock effective potential. Defaults to None.

  • eeval (bool, optional) – Whether to evaluate the energy. Defaults to False.

  • ereturn (bool, optional) – Whether to return the energy. Defaults to False.

  • relax_density (bool, optional) – Whether to relax the density. Defaults to False.

  • return_vec (bool, optional) – Whether to return the error vector. Defaults to False.

  • ebe_hf (float, optional) – Hartree-Fock energy. Defaults to 0.

  • use_cumulant (bool, optional) – Whether to use the cumulant-based energy expression. Defaults to True.

  • frozen (bool, optional) – Frozen core. Defaults to False

Returns:

Depending on the options, it returns the norm of the error vector, the energy, or a combination of these values.

Return type:

float or tuple