ExcitedStates¶

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

Bases: object

Attributes Summary

`cross_section`	List of one-photon absorption cross sections of all computed states
`excitation_energies`
`excitation_energy`	Excitation energies including all corrections in atomic units
`excitation_energy_uncorrected`	Excitation energies without any corrections in atomic units
`excitation_property_keys`	Extracts the property keys which are marked as excitation property with `mark_excitation_property()`.
`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.
`to_dataframe`()	Exports the ExcitedStates object as `pandas.DataFrame`.
`to_qcvars`([properties, recurse])	Return a dictionary with property keys compatible to a Psi4 wavefunction or a QCEngine Atomicresults object.

Attributes Documentation

cross_section¶: List of one-photon absorption cross sections of all computed states

excitation_energies¶

excitation_energy¶: Excitation energies including all corrections in atomic units

excitation_energy_uncorrected¶: Excitation energies without any corrections in atomic units

excitation_property_keys¶: Extracts the property keys which are marked as excitation property with mark_excitation_property().

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.

to_dataframe()¶: Exports the ExcitedStates object as pandas.DataFrame. Atomic units are used for all values.

to_qcvars(properties=False, recurse=False)¶: Return a dictionary with property keys compatible to a Psi4 wavefunction or a QCEngine Atomicresults object.