quack/README.md

27 lines
668 B
Markdown
Raw Normal View History

2023-07-10 20:00:15 +02:00
# QuAcK: a software for emerging quantum electronic structure methods
2021-10-13 14:14:15 +02:00
2023-07-10 19:56:57 +02:00
**Contributors:**
- [Pierre-Francois Loos](https://pfloos.github.io/WEB_LOOS)
- [Enzo Monino](https://enzomonino.github.io)
- [Antoine Marie](https://antoine-marie.github.io)
2023-07-10 19:58:37 +02:00
- [Anthony Scemama](https://scemama.github.io)
2023-07-10 19:56:57 +02:00
# What is it?
2021-10-13 14:14:15 +02:00
2023-07-10 19:56:57 +02:00
# Installation guide
The QuAcK software can be downloaded on GitHub as a Git repository
```
2023-07-10 19:57:20 +02:00
git clone https://github.com/pfloos/QuAcK.git
2023-07-10 19:56:57 +02:00
```
2021-10-13 14:14:15 +02:00
2023-07-10 19:59:29 +02:00
Then, one must define the variable `QUACK_ROOT` and install [PySCF](https://pyscf.org) using `pip`
2023-07-10 19:56:57 +02:00
```
pip install pyscf
```
PySCF is used for the computation of one- and two-electron integrals.
# Quick start