ExcitedStates¶
-
class
adcc.
ExcitedStates
(data, method=None, property_method=None, excitation_energy_corrections={})¶ Bases:
object
Attributes Summary
excitation_energies
excitation_energy
Excitation energies including all corrections in atomic units
excitation_energy_uncorrected
Excitation energies without any corrections in atomic units
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.
Attributes Documentation
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excitation_energies
¶
-
excitation_energy
¶ Excitation energies including all corrections in atomic units
-
excitation_energy_uncorrected
¶ Excitation energies without any corrections in atomic units
-
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
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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
.
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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 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 adcc-internal indexing,"hf"
to select the HFProvider indexing,"homolumo"
to index relative on the HOMO / LUMO / HOCO orbitals. IfNone
an automatic selection will be made.
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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.
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