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.