ExcitedStates¶

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

Bases: adcc.ElectronicTransition.ElectronicTransition

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`()	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()¶: 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.