CDTK.Dynamics.ObservableTAS module

class CDTK.Dynamics.ObservableTAS.ObservableTAS(**opts)

Bases: object

Compute the transient absorption spectra

getDipoleEnergyTAS(a_x, state_current, **opts)

Return the transition dipoles and energies for the TAS calculation

Inputs:

• a_x: molecular coordinates in bohr

• state_current: current electronic state