PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-03 20:53:53 +01:00
Code Releases Activity

Update README.md

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-07-10 19:56:57 +02:00 committed by GitHub
parent 6e93f1f6bb
commit 2e11983b40
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 19 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

24
README.md
View File

@ -1,11 +1,25 @@
# QuAcK
QuAcK is a small quantum chemistry package which does some weird stuff.
**Contributors:**
- [Pierre-Francois Loos](https://pfloos.github.io/WEB_LOOS)
- [Enzo Monino](https://enzomonino.github.io)
- [Antoine Marie](https://antoine-marie.github.io)
# What is it?
In particular, quack can perform
i) various types of GW calculations (G0W0, evGW, qsGW, etc).
ii) ensemble DFT calculations (under progress)
# Installation guide
The QuAcK software can be downloaded on GitHub as a Git repository
```
git clone https://github.com/pfloos/qcmath.git
```
QuAcK also includes a very slow integral package called IntPak which does compute many types of different integrals.
Then, one must define the variable `QCMATH_ROOT` and install [PySCF](https://pyscf.org) using `pip`
```
pip install pyscf
```
PySCF is used for the computation of one- and two-electron integrals.
# Quick start