Metadata-Version: 2.1
Name: simpledft
Version: 2.0
Summary: A simple density functional theory code.
Home-page: https://gitlab.com/nextdft/simpledft
Author: Wanja Timm Schulze
Author-email: wangenau@protonmail.com
License: APACHE2.0
Project-URL: Bug Tracker, https://gitlab.com/nextdft/simpledft/-/issues
Keywords: NextDFT
Platform: UNKNOWN
Requires-Python: >=3
Description-Content-Type: text/markdown
License-File: LICENSE

# SimpleDFT
[![language](https://img.shields.io/badge/language-Python3-green)](https://www.python.org)
[![license](https://img.shields.io/badge/license-APACHE2-lightgrey)](https://gitlab.com/nextdft/simpledft/-/blob/master/LICENSE)

A simple density functional theory (DFT) code.

SimpleDFT is a Python implementation of the [DFT++](https://arxiv.org/abs/cond-mat/9909130) pragmas proposed by Prof. Thomas Arias.
It is also the minimalistic prototype for the [eminus](https://gitlab.com/nextdft/eminus) code, which was introduced in the [master thesis](https://www.researchgate.net/publication/356537762_Domain-averaged_Fermi_holes_A_self-interaction_correction_perspective) of Wanja Timm Schulze to explain theory and software development compactly.
**Note: From version 2.0 on, the implementation will deviate a bit from the master thesis to be in line with eminus.**

| SimpleDFT | Description |
| --------- | ----------- |
| Language | Python3 |
| License | Apache 2.0 |
| Dependencies | Only NumPy |
| Basis set| Plane waves (PW) |
| DFT | Restricted Kohn-Sham (RKS) |

# Installation
The package and all necessary dependencies can be installed using pip

```bash
pip install simpledft
```

# Examples
You can run the example calculations, i.e., the H atom, He atom, and H2 molecule with the following command

```bash
python3 examples.py
```


