ale-mendez / hartree-fock

Hartree-Fock Johnson program wrapped to python

Hartree-Fock solution of atoms

This software is used in Quantum Chemistry course in University of Buenos Aires. For more reference, go to the webpage [in Spanish!]. It ports a Hartree-Fock solution for central potentials made by Walter Johnson for the Notre Dame University

DISCLAIMER: The files here do not follow any guideline respecting to the usual python module distribution. It is done so in purpose, so students know what the sources are.

Installation

After downloading the package, go to src/ folder and run make library

cd src/
make library

Running

In the root folder of the project, there is an example called krypton.py that calculates Hartree-Fock solution for a neutral Kr atom. You can (and should) take a look at its source code and modify it properly.

Help

The file hartree-fock.py has the help embedded in the docstrings

Another way

In order to keep the previous format working, you can also build the old (and less user friendly) executable file with:

cd src/
make executable

After that, you can run the file ./johnson.e and work with the executable file directly. Keep in mind that if you do that, you'll have to manually extract all info like the wavefunction and the energy. We insist on not using this file, except it is strictly necessary.

Note

The johnson.for file had no license information and no reference to link to, so I left the header and comments. If this violates any copyright, let me know and I will take this down. Please, if you share, keep the copyright information on the original (and the hardest part of the code!) johnson.for file.