perturbopy.postproc.utils.spectra_trans_abs.compute_trans_abs

perturbopy.postproc.utils.spectra_trans_abs.compute_trans_abs(elec_dyna_run, hole_dyna_run, de_grid=0.02, eta=0.02, save_npy=True)

Compute the transient absorption spectrum from the electron and hole dynamics simulations. The data is saved in the current directory as numpy binary files (.npy).

Parameters:

• elec_dyna_run (DynaRun) – Object containing the results of the electron dynamics simulation.

• hole_dyna_run (DynaRun) – Object containing the results of the hole dynamics simulation.

• de_grid (float) – Energy grid spacing for the transient absorption spectrum. Affects the calculation time.

• eta (float) – Broadening parameter for the Gaussian delta functions applied to the energy grid.

• save_npy (bool) – Save the data as numpy binary files (.npy).

Returns:

• time_grid (np.ndarray) – Time grid for the transient absorption spectrum.

• trans_abs_energy_grid (np.ndarray) – Energy grid for the transient absorption spectrum.

• dA_elec (np.ndarray) – Electron contribution to the transient absorption spectrum. Shape (num_energy_points, num_steps).

• dA_hole (np.ndarray) – Hole contribution to the transient absorption spectrum. Shape (num_energy_points, num_steps).