Koopmans spectral functional calculations with python and Quantum ESPRESSO
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Project description
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>.jsonwhere <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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