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 numerical solution for central potentials as described in Salvat and Mayol, Comp. Phys. Comm. 62 (65) 1991
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.
After downloading the package, go to src/ folder and run make library
cd src/
make library
In the root folder of the project, there is an example called
hydrogen.py that calculates some bound states for the hydrogen atom
in the un-screened case. You can (and should) take a look at its
source code and modify it properly.
The file atomic.py has the help embedded in the docstrings
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 ./hydrogenic.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.