simpledft 2.0

A simple density functional theory code.

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