Gaussian RealTime Parse

Gaussian RealTime Parse is a suite of Python scripts to ease the post-processing of Gaussian Real-Time TDDFT and Ehrenfest dynamics output.

Installation

Dependencies

• numpy
• matplotlib
• scipy
• future

The easiest way to make sure you have these dependencies is to run $ pip install -r requirements.txt --user

Instructions

Assuming you have all the dependencies, clone the repo: $ git clone https://github.com/awild82/lrspectrum.git

setup.py can be run the following ways:

1. $ python setup.py install --user
2. $ ./setup.py install --user
3. $ python3 setup.py install --user
4. $ python2 setup.py install --user

The first option should work regardless of platform, and is the recommended installation option.

The second option assumes you have a python interpreter installed at /bin/python. The module will be installed on that interpreter.

The third and fourth options are for python 3 or 2 specific installations.

Of course, if a system-wide installation is desired, omit the --user flag from the previous instructions.

Quickstart

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 rtspectrum 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 rtspectrum 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.

License

Gaussian realtime parse is licensed under the MIT license. See LICENSE for more information.