Gaussian RealTime Parse is a suite of Python scripts to ease the post-processing of Gaussian Real-Time TDDFT and Ehrenfest dynamics output.
You'll probably get a better idea of what you can do just opening up some of the scripts, but here is a basic workflow.
Say you have a RT-TDDFT output file called rt.log
.
If you want to extract the z-dipole moment and plot it as a function of time. You can do so like this:
from realtime import RealTime
import matplotlib.pylot as plt
rt = RealTime('rt.log')
plt.plot(rt.time,rt.electricDipole.z)
plt.savefig('dipole.pdf')
This would plot the time-oscillating z-electric dipole moment (electricDipole.z
) as a function of time (time
) in au. Then it saves it to a PDF called dipole.pdf
.
Pretty simple.
You can even plot spectra if you perturbed your system properly. Say you gave a Cadmium atom an x-type electric delta perturbation, and saved the output in cd.log
.
Then this script should do the trick.
from spectra import Spectra
cd = Spectra(x='cd.log')
cd.plot(save='cd.pdf')
Now you're done! You have the fourier transformed x-dipole moment (the "spectra") saved to file cd.pdf
.