ExcitedStates

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

Bases: ElectronicTransition

Construct an ElectronicStates class from some data obtained from an iterative solver or another ElectronicStates instance.

Parameters:

  • data – Any kind of iterative solver state. Typically derived off a solver.EigenSolverStateBase.

  • 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.

Methods Summary

describe([oscillator_strengths, ...])

Return a string providing a human-readable description of the class

to_qcvars([properties, recurse])

Return a dictionary with property keys compatible to a Psi4 wavefunction or a QCEngine Atomicresults object.

Methods Documentation

describe(oscillator_strengths=True, rotatory_strengths=False, state_dipole_moments=False, transition_dipole_moments=False, block_norms=True, ssq=False)

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.

  • ssq (bool, optional) – Show the <S^2> values of the excited states, by default False.

to_qcvars(properties=False, recurse=False)

Return a dictionary with property keys compatible to a Psi4 wavefunction or a QCEngine Atomicresults object.