quemb.molbe.ube.UBE.rdm1_fullbasis

UBE.rdm1_fullbasis(return_ao=True, only_rdm1=False, only_rdm2=False, return_lo=False, return_RDM2=True, print_energy=False)

Compute the one- and two-particle reduced density matrices (RDM1 and RDM2).

Parameters:

  • return_ao (bool, optional) – Whether to return the RDMs in the AO basis. Default is True.

  • only_rdm1 (bool, optional) – Whether to compute only the RDM1. Default is False.

  • only_rdm2 (bool, optional) – Whether to compute only the RDM2. Default is False.

  • return_lo (bool, optional) – Whether to return the RDMs in the localized orbital (LO) basis. Default is False.

  • return_RDM2 (bool, optional) – Whether to return the two-particle RDM (RDM2). Default is True.

  • print_energy (bool, optional) – Whether to print the energy contributions. Default is False.

Returns:

  • rdm1AO (numpy.ndarray) – The one-particle RDM in the AO basis.

  • rdm2AO (numpy.ndarray) – The two-particle RDM in the AO basis (if return_RDM2 is True).

  • rdm1LO (numpy.ndarray) – The one-particle RDM in the LO basis (if return_lo is True).

  • rdm2LO (numpy.ndarray) – The two-particle RDM in the LO basis (if return_lo and return_RDM2 are True).

  • rdm1MO (numpy.ndarray) – The one-particle RDM in the molecular orbital (MO) basis (if return_ao is False).

  • rdm2MO (numpy.ndarray) – The two-particle RDM in the MO basis (if return_ao is False and return_RDM2 is True).