State2States

class adcc.State2States(data, method=None, property_method=None, initial=0)

Bases: ElectronicTransition

Construct a State2States class from some data obtained from an interative solver or an ExcitedStates object.

The class provides access to ADC transition properties between excited states, i.e., from the initial state to all higher-lying excited states obtained from an ADC calculation.

By default the ADC method is extracted from the data object and the property method in property_method is set equal to this method, except ADC(3) where property_method==”adc2”. This can be overwritten using the parameters.

Parameters:

• data – Any kind of iterative solver state. Typically derived off a solver.EigenSolverStateBase. Can also be an ExcitedStates object.

• method (str, optional) – Provide an explicit method parameter if data contains none.

• property_method (str, optional) – Provide an explicit method for property calculations to override the automatic selection.

• initial (int, optional) – Provide the index of the excited state from which transitions to all other higher-lying states are to be computed.

Attributes Summary

excitation_energy	Excitation energies from the inital state to energetically higher lying states in atomic units
excitation_energy_uncorrected	Excitation energies without any corrections from the inital state to energetically higher lying states in atomic units
excitation_vector	List of excitation vectors
size
transition_dm	List of transition density matrices from initial state to final state/s

Attributes Documentation

excitation_energy

Excitation energies from the inital state to energetically higher lying states in atomic units

excitation_energy_uncorrected

Excitation energies without any corrections from the inital state to energetically higher lying states in atomic units

excitation_vector

List of excitation vectors

size

transition_dm

List of transition density matrices from initial state to final state/s