Installation

PyPi

Use Python’s built-in virtual environments to isolate your installation. You can replace .venv with an alternative folder.

python3 -m venv .venv
source .venv/bin/activate
pip install --upgrade pip
pip install pydft pyqint pylebedev pytessel mendeleev

Testing

To test that your installation is working, you can run the following snippet of code

import pydft
print(pydft.__version__)

The version number should be returned.

Simple calculation

To perform a more involved calculation, one can run the following small example code:

from pydft import MoleculeBuilder,DFT

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

which should return the following result:

Total electronic energy: -111.147096 Ht