ExcitedStates

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

Bases: adcc.ElectronicTransition.ElectronicTransition

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

The class provides access to the results from an ADC calculation as well as derived properties. Properties are computed lazily on the fly as requested by the user.

By default the ADC method is extracted from the data object and the property method in property_method is set equal to this method, except ADC(3) where property_method==”adc2”. This can be overwritten using the parameters.

Parameters

data – Any kind of iterative solver state. Typically derived off a solver.EigenSolverStateBase. Can also be an ExcitedStates object.
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

`excitation_energies`
`excitation_property_keys`	Extracts the property keys which are marked as excitation property with `mark_excitation_property()`.
`excitation_vectors`
`excitations`	Provides a list of Excitations, i.e., a view to all individual excited states and their properties.
`oscillator_stenths_velocity`
`oscillator_strengths`
`rotatory_strengths`
`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`
`transition_dipole_moments`
`transition_dipole_moments_velocity`
`transition_dm`	List of transition density matrices of all computed states
`transition_dms`
`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.
`to_dataframe`(**kwargs)	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

excitation_energies

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

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_strengths

rotatory_strengths

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

transition_dipole_moments

transition_dipole_moments_velocity

transition_dm: List of transition density matrices of all computed states

transition_dms

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.

to_dataframe(**kwargs): 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.