ExcitedStates¶

class
adcc.
ExcitedStates
(data, method=None, property_method=None, excitation_energy_corrections={})¶ Bases:
object
Attributes Summary
cross_section
List of onephoton 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 humanreadable description of the class
describe_amplitudes
([tolerance, index_format])Return a string describing the dominant amplitudes of each excitation vector in humanreadable form.
plot_spectrum
([broadening, xaxis, yaxis, width])Oneshot 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 onephoton 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 humanreadable 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 humanreadable form. The
kwargs
are forFormatExcitationVector
. 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 adccinternal indexing,"hf"
to select the HFProvider indexing,"homolumo"
to index relative on the HOMO / LUMO / HOCO orbitals. IfNone
an automatic selection will be made.

plot_spectrum
(broadening='lorentzian', xaxis='eV', yaxis='cross_section', width=0.01, **kwargs)¶ Oneshot 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 xAxis. Options: [“eV”, “au”, “nm”, “cm1”]
yaxis (str) – Quantity to plot on the yAxis. 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.
