ExcitedStates

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

Bases: object

Attributes Summary

excitation_energies

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

excitation_vectors

excitations

Provides a list of Excitations, i.e., a view to all individual excited states and their properties.

oscillator_stenths_velocity

oscillator_strength

List of oscillator strengths of all computed states

oscillator_strength_velocity

List of oscillator strengths in velocity gauge of all computed states

oscillator_strengths

property_method

The method used to evaluate ADC properties

rotatory_strength

List of rotatory strengths of all computed states

rotatory_strengths

size

state_diffdm

List of difference density matrices of all computed states

state_diffdms

state_dipole_moment

List of state dipole moments

state_dipole_moments

state_dm

List of state density matrices of all computed states

state_dms

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_dipole_moments

transition_dipole_moments_velocity

transition_dm

List of transition density matrices of all computed states

transition_dms

transition_magnetic_dipole_moment

List of transition magnetic dipole moments of all computed states

transition_magnetic_dipole_moments

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

excitation_energies
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

excitation_vectors
excitations

Provides a list of Excitations, i.e., a view to all individual excited states and their properties. Still under heavy development.

oscillator_stenths_velocity
oscillator_strength

List of oscillator strengths of all computed states

oscillator_strength_velocity

List of oscillator strengths in velocity gauge of all computed states

oscillator_strengths
property_method

The method used to evaluate ADC properties

rotatory_strength

List of rotatory strengths of all computed states

rotatory_strengths
size
state_diffdm

List of difference density matrices of all computed states

state_diffdms
state_dipole_moment

List of state dipole moments

state_dipole_moments
state_dm

List of state density matrices of all computed states

state_dms
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_dipole_moments
transition_dipole_moments_velocity
transition_dm

List of transition density matrices of all computed states

transition_dms
transition_magnetic_dipole_moment

List of transition magnetic dipole moments of all computed states

transition_magnetic_dipole_moments

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), “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.