QuantumESPRESSO on Leonardo@CINECA
===================================

**QuantumESPRESSO** (QE) is a suite of open source software for structure calculation and materials modeling at nanoscale.
It is based on *density functional theory*, *plane waves* and *pseudopotential theory*.
The source code can be pulled from the `QE repository <https://gitlab.com/QEF/q-e>`_.

.. figure:: pictures/qelogo.svg
   :width: 70%
   :align: center

This documentation contains information on GPU porting, how to install and use the application on Leonardo, and presents benchmarks with different parallelization levels.

.. figure:: pictures/qe.svg
   :width: 80%
   :align: center

   Codes and core modules of QuantumESPRESSO. The last layer shows external codes using QE outputs.


.. note::

   This documentation is under active development.

Contents
--------

.. toctree::

   introduction
   installation
   usage
   benchmarks
   strategies

Together with YAMBO, BigDFT, SIESTA and Fleur, the development and exploitation of QUantumESPRESSO at exascale is supported by the MaX project.

.. figure:: pictures/maxlogo.png
   :align: center
   :width: 40%