quemb.molbe.mbe.BE.compute_energy_full

BE.compute_energy_full(approx_cumulant=False, use_full_rdm=False, return_rdm=True)

Compute the total energy using rdms in the full basis.

Parameters:

  • approx_cumulant (bool, optional) – If True, use an approximate cumulant for the energy computation. Default is False.

  • use_full_rdm (bool, optional) – If True, use the full two-particle RDM for energy computation. Default is False.

  • return_rdm (bool, optional) – If True, return the computed reduced density matrices (RDMs). Default is True.

Returns:

If return_rdm is True, returns a tuple containing the one-particle and two-particle reduced density matrices (RDM1 and RDM2). Otherwise, returns None.

Return type:

tuple of ndarray or None

Notes

This function computes the total energy in the full basis, with options to use approximate or true cumulants, and to return the reduced density matrices (RDMs). The energy components are printed as part of the function’s output.