Metadata-Version: 2.1
Name: simpledft
Version: 1.0
Summary: A simple density funtional theory code.
Home-page: https://gitlab.com/nextdft/simpledft
Author: Wanja Timm Schulze
Author-email: wangenau@protonmail.com
License: APACHE2.0
Platform: UNKNOWN
Description-Content-Type: text/markdown

# SimpleDFT

A simple density functional theory (DFT) code.

It implements the [DFT++](https://arxiv.org/abs/cond-mat/9909130) pragmas proposed by Prof. Thomas Arias
in Python3.

SimpleDFT is 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 (wangenau@protonmail.com)
to explain theory and development in a very compact way.

| SimpleDFT | Description |
| --------- | ----------- |
| Language | Python3 |
| Installation | Very simple |
| Dependencies | Minimalistic (NumPy and SciPy) |
| Basis set| Plane waves (PW) |
| DFT | Restricted Kohn-Sham (RKS) |
| Scope | Atoms, molecules in a box, Gamma-point solids |

# Installation 
The SimpleDFT code only uses standard scientific
Python packages, i.e., NumPy and SciPy.
To install the package use

```bash 
pip3 install simpledft
```

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

```bash 
python3 examples.py
```

# Files
| File | Description |
| ---- | ----------- |
| atoms.py | Atoms object, principal input |
| operators.py | DFT++ operators |
| exc.py | Exchange-correlation functional |
| enegies.py | Energy contributions calculation |
| scf.py | Self-consistent field (SCF) |
| utils.py | Additional functionality |
| examples.py | Examples, i.e., H, He and H2 |
| ref_values.jl | Calculate reference values (PWDFT.jl) |



