jax-hf 1.0.1

A package that provides a jax-based Hartree-Fock optimization solver for simple continuum models.

jax-based HartreeFock solver for electron gas problems

Note: there is no documentation at this time, only one example file how this package could be used together with the (at time of writing private) package contimod.

1) Installation on Linux and MacOS

Option 1 (preferred method for developers)

If you want to modify the package, then install it in editable mode. Just clone the project, navigate a terminal to the base directory and run

$ pip install -e .

This will allow you to do import jax_hf as thf in your python code. You can uninstall the package with pip uninstall jax_hf.

If you would like to contribute, please use the standard git workflows.

Option 2 (preferred method for users)

If you are sure that you will not need to modify the package, then open the terminal and run:

$ pip install git+https://gitlab.com/skilledwolf/jax_hf.git

or if you have an SSH key set up:

$ pip install [e-mail]:skilledwolf/jax_hf.git

Both installation options will allow you to do import jax_hf as thf in your python code. You can uninstall the package with pip uninstall jax_hf in both cases.

Acknowledgement: This Hartree-Fock solver was written with the help of OpenAI's ChatGPT.

Author: Dr. Tobias Wolf