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Koopmans spectral functional calculations with python and Quantum ESPRESSO

Project description

GH Actions Coverage Status GPL License Documentation Status

For performing Koopmans spectral functional calculations with Quantum ESPRESSO.

Installation

This python package koopmans only contains a subset of the code that you will require to run Koopmans functional calculations. To install everything, download the full source code from github <https://github.com/epfl-theos/koopmans> and follow the installation instructions.

Running

Calculations are run with the command

koopmans <seed>.json

where <seed>.json is the koopmans input file. For more details, refer to the online documentation.

Contact

Written and maintained by Edward Linscott, Riccardo De Gennaro, and Nicola Colonna (2020-)

For help and feedback email edward.linscott@gmail.com

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