pydft 0.6.1

pydft

PyDFT

Python based Density Functional Theory code for educational purposes. The documentation of PyDFT can be found here.

Purpose

PyDFT is a pure-Python package for performing localized-orbital DFT calculations using Gaussian Type Orbitals. PyDFT currently supports LDA and PBE exchange-correlation functionals. The purpose of PyDFT is mainly to serve as an educational tool to explain the inner workings of a DFT calculation. This program is not intended for professional calculations. It is not particularly fast nor offers a lot of features that more mature open-source of commercial packages offer. It does offer a unique insight into a working code and a considerable effort was made in documenting everything.

Installation

This code depends on a few other packages. To install this code and its dependencies, run the following one-liner from Anaconda prompt

conda install -c ifilot pydft pyqint pylebedev pytessel

Usage

Check the current version

import pydft
print(pydft.__version__)

Performing a simple calculation

from pydft import MoleculeBuilder, DFT

CO = MoleculeBuilder().get_molecule("CO")
dft = DFT(CO, basis='sto3g', verbose=True)
en = dft.scf(1e-4)
print("Total electronic energy: %f Ht" % en)

Community guidelines

• Contributions to PyDFT are always welcome and appreciated. Before doing so, please first read the CONTRIBUTING guide.
• For reporting issues or problems with the software, you are kindly invited to to open a new issue with the bug label.
• If you seek support in using PyDFT, please open an issue with the question label.
• If you wish to contact the developers, please send an e-mail to [e-mail].

License

Unless otherwise stated, all code in this repository is provided under the GNU General Public License version 3.