my first hartree fock
Ever wanted to program your first Hartree-fock? The building block for most algorithm in Quantum Chemistry?
Then this Github repo if for you. It is a jupyter notebook (index.ipynb) and a docker image that will take you by the hand (mostly) on building your own Hartree-Fock.
How to use it on your computer (recommended)
To run the software on any computer you need to install docker.
After cloning the directory or downloading it you will need to move your terminal to
this folder and execute:
docker run -p 8888:8888 -v "$(pwd)":/home/jovyan/work -it "beangoben/my_first_hartree_fock" index.ipynb
A browser should open with executable code, if not visit http://localhost:8888/.
How to install locally
This program uses:
- Python 2.7
- Pyquante 1.6.5
- Numpy, Scipy, Matplotlib
- jupyter notebook
How to use it online
Visit http://mybinder.org/ and give it the path to this github repo.
It will automatically then build all the software and provide you with a web address where you can compute and work,
Careful, work is temporary so you might want to download your file once in a while.