mirror of
https://github.com/pfloos/quack
synced 2024-11-03 20:53:53 +01:00
Update README.md
This commit is contained in:
parent
6e93f1f6bb
commit
2e11983b40
24
README.md
24
README.md
@ -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)
|
||||
|
||||
In particular, quack can perform
|
||||
# What is it?
|
||||
|
||||
i) various types of GW calculations (G0W0, evGW, qsGW, etc).
|
||||
|
||||
ii) ensemble DFT calculations (under progress)
|
||||
|
||||
QuAcK also includes a very slow integral package called IntPak which does compute many types of different integrals.
|
||||
# Installation guide
|
||||
The QuAcK software can be downloaded on GitHub as a Git repository
|
||||
```
|
||||
git clone https://github.com/pfloos/qcmath.git
|
||||
```
|
||||
|
||||
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
|
||||
|
Loading…
Reference in New Issue
Block a user