A simple density functional theory code.
Project description
SimpleDFT
A simple density functional theory (DFT) code.
SimpleDFT is a Python implementation of the DFT++ pragmas proposed by Prof. Thomas Arias. It is also the minimalistic prototype for the eminus code, which was introduced in the master thesis 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
pip install simpledft
Examples
You can run the example calculations, i.e., the H atom, He atom, and H2 molecule with the following command
python3 examples.py
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