ElectronicTransition

class adcc.ElectronicTransition(data, method=None, property_method=None)

Bases: object

Construct an ElectronicTransition class from some data obtained from an interative solver or another ElectronicTransition object.

Parameters

• data – Any kind of iterative solver state. Typically derived off a solver.EigenSolverStateBase.

• 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.

Attributes Summary

cross_section	List of one-photon absorption cross sections of all computed states
excitation_energy	Excitation energies including all corrections in atomic units
excitation_energy_uncorrected	Excitation energies without any corrections in atomic units
excitation_vector	List of excitation vectors
oscillator_strength	List of oscillator strengths of all computed states
oscillator_strength_velocity	List of oscillator strengths in velocity gauge of all computed states
property_method	The method used to evaluate ADC properties
rotatory_strength	List of rotatory strengths of all computed states
size
timer	Return a cumulative timer collecting timings from the calculation
transition_dipole_moment	List of transition dipole moments of all computed states
transition_dipole_moment_velocity	List of transition dipole moments in the velocity gauge of all computed states
transition_magnetic_dipole_moment	List of transition magnetic dipole moments of all computed states

Methods Summary

plot_spectrum(**kwargs)

One-shot plotting function for the spectrum generated by all states known to this class.

Attributes Documentation

cross_section

List of one-photon absorption cross sections of all computed states

excitation_energy

Excitation energies including all corrections in atomic units

excitation_energy_uncorrected

Excitation energies without any corrections in atomic units

excitation_vector

List of excitation vectors

oscillator_strength

List of oscillator strengths of all computed states

oscillator_strength_velocity

List of oscillator strengths in velocity gauge of all computed states

property_method

The method used to evaluate ADC properties

rotatory_strength

List of rotatory strengths of all computed states

size

timer

Return a cumulative timer collecting timings from the calculation

transition_dipole_moment

List of transition dipole moments of all computed states

transition_dipole_moment_velocity

List of transition dipole moments in the velocity gauge of all computed states

transition_magnetic_dipole_moment

List of transition magnetic dipole moments of all computed states

Methods Documentation

plot_spectrum(**kwargs)

One-shot plotting function for the spectrum generated by all states known to this class.

Makes use of the adcc.visualisation.ExcitationSpectrum class in order to generate and format the spectrum to be plotted, using many sensible defaults.

Parameters

• broadening (str or None or callable, optional) – The broadening type to used for the computed excitations. A value of None disables broadening any other value is passed straight to adcc.visualisation.ExcitationSpectrum.broaden_lines().

• xaxis (str) – Energy unit to be used on the x-Axis. Options: [“eV”, “au”, “nm”, “cm-1”]

• yaxis (str) – Quantity to plot on the y-Axis. Options are “cross_section”, “osc_strength”, “dipole” (plots norm of transition dipole), “rotational_strength” (ECD spectrum with rotational strength)

• width (float, optional) – Gaussian broadening standard deviation or Lorentzian broadening gamma parameter. The value should be given in atomic units and will be converted to the unit of the energy axis.