forte2.ci.ci_utils#
Module Contents#
- forte2.ci.ci_utils.pretty_print_gas_info(ci_strings: forte2.CIStrings)#
- forte2.ci.ci_utils.pretty_print_ci_summary(sa_info: forte2.state.StateAverageInfo, eigvals_per_solver: list[list[float]])#
Pretty print the CI energy summary for the given CI states and eigenvalues.
- Parameters:
- sa_infoStateAverageInfo
An instance of StateAverageInfo that holds information about the states and their properties.
- eigvals_per_solverlist[list[float]]
A list of lists containing the eigenvalues (energies) for each CI solver.
- forte2.ci.ci_utils.pretty_print_ci_nat_occ_numbers(sa_info: forte2.state.StateAverageInfo, mo_space: forte2.state.MOSpace, nat_occs: numpy.ndarray)#
Pretty print the natural occupation numbers for the CI states. Roots are rows, orbitals are columns.
- Parameters:
- sa_infoStateAverageInfo
An instance of StateAverageInfo that holds information about the states and their properties.
- mo_spaceMOSpace
An instance of MOSpace that holds information about the partitioning of the molecular orbitals.
- nat_occsnp.ndarray
A 2D numpy array containing the natural occupation numbers for each root and orbital. This should be calculated from CISolver.compute_natural_occupation_numbers.
- forte2.ci.ci_utils.pretty_print_ci_dets(sa_info: forte2.state.StateAverageInfo, mo_space: forte2.state.MOSpace, top_dets: list[list[list[tuple]]])#
Pretty print the top determinants for each root of the CI states.
- Parameters:
- sa_infoStateAverageInfo
An instance of StateAverageInfo that holds information about the states and their properties.
- mo_spaceMOSpace
An instance of MOSpace that holds information about the partitioning of the molecular orbitals.
- top_detslist[list[list[tuple]]]
A list of lists containing the top determinants and their coefficients for each root. This should be obtained from CISolver.get_top_determinants.
- forte2.ci.ci_utils.pretty_print_ci_transition_props(sa_info: forte2.state.StateAverageInfo, tdm_per_solver, fosc_per_solver, eigvals_per_solver, thres=0.0001)#
Pretty print the dipole moments of CI states, as well as the bright transitions between them, including the oscillator strengths and vertical transition energies (VTE).
- Parameters:
- sa_infoStateAverageInfo
An instance of StateAverageInfo that holds information about the states and their properties.
- tdm_per_solverOrderedDict
A dictionary with keys as tuples (i, j) representing the initial and final states, and values as the transition dipole moments for each component (x, y, z).
- eigvals_per_solverlist[list[float]]
A list of lists containing the eigenvalues (energies) for each CI solver.