ExcitedStates¶

class
adcc.
ExcitedStates
(data, method=None, property_method=None)¶ Bases:
object
Attributes Summary
oscillator_strengths
List of oscillator strengths of all computed states
property_method
The method used to evaluate ADC properties
state_diffdms
List of difference density matrices of all computed states
state_dipole_moments
List of state dipole moments
state_dms
List of state density matrices of all computed states
timer
Return a cumulative timer collecting timings from the calculation
transition_dipole_moments
List of transition dipole moments of all computed states
transition_dms
List of transition density matrices of all computed states
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.
Attributes Documentation

oscillator_strengths
¶ List of oscillator strengths of all computed states

property_method
¶ The method used to evaluate ADC properties

state_diffdms
¶ List of difference density matrices of all computed states

state_dipole_moments
¶ List of state dipole moments

state_dms
¶ List of state density matrices of all computed states

timer
¶ Return a cumulative timer collecting timings from the calculation

transition_dipole_moments
¶ List of transition dipole moments of all computed states

transition_dms
¶ List of transition density matrices of all computed states
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).
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.
