ExcitedStates

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

Bases: object

Attributes Summary

oscillator_strengths	List of oscillator strengths of all computed states
property_method	The method used to evaluate ADC properties
state_diffdms	List of difference density matrices of all computed states
state_dipole_moments	List of state dipole moments
state_dms	List of state density matrices of all computed states
timer	Return a cumulative timer collecting timings from the calculation
transition_dipole_moments	List of transition dipole moments of all computed states
transition_dms	List of transition density matrices of all computed states

Methods Summary

describe([oscillator_strengths, …])	Return a string providing a human-readable description of the class
describe_amplitudes([tolerance, index_format])	Return a string describing the dominant amplitudes of each excitation vector in human-readable form.
plot_spectrum([broadening, xaxis, yaxis, width])	One-shot plotting function for the spectrum generated by all states known to this class.

Attributes Documentation

oscillator_strengths

List of oscillator strengths of all computed states

property_method

The method used to evaluate ADC properties

state_diffdms

List of difference density matrices of all computed states

state_dipole_moments

List of state dipole moments

state_dms

List of state density matrices of all computed states

timer

Return a cumulative timer collecting timings from the calculation

transition_dipole_moments

List of transition dipole moments of all computed states

transition_dms

List of transition density matrices of all computed states

Methods Documentation

describe(oscillator_strengths=True, rotatory_strengths=False, state_dipole_moments=False, transition_dipole_moments=False, block_norms=True)

Return a string providing a human-readable description of the class

Parameters

• oscillator_strengths (bool optional) – Show oscillator strengths, by default True.

• rotatory_strengths (bool optional) – Show rotatory strengths, by default False.

• state_dipole_moments (bool, optional) – Show state dipole moments, by default False.

• transition_dipole_moments (bool, optional) – Show state dipole moments, by default False.

• block_norms (bool, optional) – Show the norms of the (1p1h, 2p2h, …) blocks of the excited states, by default True.

describe_amplitudes(tolerance=0.01, index_format=None)

Return a string describing the dominant amplitudes of each excitation vector in human-readable form. The kwargs are for FormatExcitationVector.

Parameters

• tolerance (float, optional) – Minimal absolute value of the excitation amplitudes considered.

• index_format (NoneType or str or FormatIndexBase, optional) – Formatter to use for displaying tensor indices. Valid are "adcc" to keep the adcc-internal indexing, "hf" to select the HFProvider indexing, "homolumo" to index relative on the HOMO / LUMO / HOCO orbitals. If None an automatic selection will be made.

plot_spectrum(broadening='lorentzian', xaxis='eV', yaxis='cross_section', width=0.01, **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).

• 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.