https://github.com/epfl-theos/koopmans-kcp

Implementation of Koopmans functionals with full orbital optimization in Quantum ESPRESSO v4.1
https://github.com/epfl-theos/koopmans-kcp

electronic-structure koopmans-functionals quantum-espresso

Last synced: 4 months ago
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Implementation of Koopmans functionals with full orbital optimization in Quantum ESPRESSO v4.1

• Host: GitHub
• URL: https://github.com/epfl-theos/koopmans-kcp
• Owner: epfl-theos
• License: gpl-2.0
• Created: 2022-09-12T12:18:24.000Z (almost 4 years ago)
• Default Branch: master
• Last Pushed: 2025-10-07T07:30:08.000Z (8 months ago)
• Last Synced: 2025-10-21T19:32:01.053Z (8 months ago)
• Topics: electronic-structure, koopmans-functionals, quantum-espresso
• Language: Fortran
• Homepage: https://koopmans-functionals.org/en/latest/
• Size: 312 MB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 13
• Metadata Files:
  • Readme: README.rst
  • License: LICENSE

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README

          
============

koopmans-kcp

============

| |GH Actions| |GPL License|

An implementation of Koopmans functionals in ``Quantum ESPRESSO v4.1`` with full orbital optimization.

Instead of using this as a stand-alone code, it is strongly recommended you install and use the larger `koopmans package `_.

Installation

------------

Installation is a two-step procedure: first you must run ``configure``:

.. code-block:: bash

   ./configure MPIF90=

where ```` should be replaced by the name of your chosen MPI Fortran90 compiler e.g. ``MPIF90=mpiifort``. The code should automatically detect and link the requisite libraries. It it does not, edit ``make.sys`` as desired.

Then you compile the code itself:

.. code-block:: bash

   make kcp

Running

-------

Calculations can be run with the command

.. code-block:: bash

   kcp.x .cpi

where .cpi is the ``kcp`` input file. However, it is strongly recommended that you do not run these commands directly but instead via the ``koopmans`` package. See https://koopmans-functionals.org for more details.

Contact

-------

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

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

.. |GH Actions| image:: https://img.shields.io/github/actions/workflow/status/epfl-theos/koopmans-kcp/make.yml

   :target: https://github.com/epfl-theos/koopmans-kcp/actions?query=branch%3Amaster

.. |GPL License| image:: https://img.shields.io/badge/license-GPL-blue

   :target: https://github.com/epfl-theos/koopmans-kcp/blob/master/LICENSE