Metadata-Version: 2.1
Name: GQCConstraints
Version: 1.0.0
Summary: This library build on GQCP provides easy to work with utilities in order to perform constrained quantum chemical calculations.
Author: The Ghent Quantum Chemistry Group
Keywords: quantum chemistry,constraints,GQCP
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: pandas (==1.2.5)
Requires-Dist: numpy (==1.22.4)
Requires-Dist: scipy (==1.7.0)

# GQCConstraints
GQCConstraints or GQCC for short is a python library, based on [GQCP](https://github.com/GQCG/GQCP), that can be used to run several constrained quantum chemical calculations.

Constraint and symmetries are closely related and as such, applying different kind of constraints on quantum chemical calculations can lead to some very interesting insights. 

# Getting started
In order to get started you first of all need a working `GQCP docker container`.

First [install Docker](https://docs.docker.com/get-docker/). Then pull our `GQCP` image to the infrastructure in question

```bash
docker pull gqcg/gqcp
```

Next, on top of this installation you can install GQCConstraints

```bash
pip install GQCConstraints
```
## Documentation

The latest documentation on the API's of GQCC can be downloaded from the Github Actions page. The `.pdf` file is automatically generated and saved as an artifact.

## Reasearch

GQCC is a research tool first and foremost. And research for which this library is used can be found here:

- [Constraining chemical wavefunctions](https://github.com/GQCG-res/constraining_chemical_wave_functions)
- [Constrained entanglement](https://github.com/GQCG-res/constrained-entanglement)
- [Constrained NOCI](https://github.com/GQCG-res/constrained-NOCI)
- [Fukui Hubbard](https://github.com/GQCG-res/fukui-hubbard)
- [Spin contamination constraints](https://github.com/GQCG-res/spin-contamination-constraints)
