.. grogupy master file, created by
   sphinx-quickstart on Thu Oct 10 17:10:03 2024.
   You can adapt this file completely to your liking, but it should at least
   contain the root `toctree` directive.


.. module:: grogupy
   :no-index:

.. title:: grogupy: Relativistic magnetic interactions from non-orthogonal basis sets
.. meta::
   :description: Relativistic magnetic interactions from non-orthogonal basis sets.
   :keywords: DFT, physics, grogupy, magnetic interactions, Siesta


grogupy: Relativistic magnetic interactions from non-orthogonal basis sets
==========================================================================


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grogupy is an open-source package created to easily extract magnetic interaction 
parameters from density functional theory (DFT) calculations. It can also handle 
very large systems, with hundreds of atoms in the unit cell using GPU acceleration. 
Because the underlying theory focuses on non-orthogonal, LCAO, basis sets, the 
most straightforward software, and our recommendation to use for the DFT part is 
`Siesta <https://siesta-project.org/siesta/>`_. In principle any plane wave based 
DFT software could be used with Wannierization, but the magnetic parameters are 
very sensitive to the atomic positions and Wannier orbitals might be off centered.
grogupy can extract magnetic parameters from different levels of theoretical 
complexity, for example it can use as input collinear, non-collinear and spin-orbit
Hamiltonians using `sisl <https://sisl.readthedocs.io/en/latest/index.html>`_. More 
on the theoretical background can be found on `arXiv <https://arxiv.org/abs/2309.02558>`_. 
grogupy was created by the `TRILMAX Consortium <https://trilmax.elte.hu>`_.

.. grid:: 1 1 2 2
    :gutter: 2

    .. grid-item-card:: -- Quick-start guides
        :link: quickstart/index
        :link-type: doc

        Simple tutorial to introduce the grogupy package.

    .. grid-item-card:: -- Tutorials
        :link: tutorials/index
        :link-type: doc

        In depth tutorials to explore all the possibilities
        with grogupy.

    .. grid-item-card::  -- API reference
        :link: API/modules
        :link-type: doc

        Detailed description of the implementation for advanced users.


    .. grid-item-card::  -- Contributing to grogupy
        :link: development/index
        :link-type: doc

        Guides for developers.

.. toctree::
   :hidden:
   :maxdepth: 2
   :caption: Getting started

   introduction
   quickstart/index
   citing

.. toctree::
   :hidden:
   :maxdepth: 2
   :caption: User Guide

   tutorials/index

.. toctree::
   :hidden:
   :maxdepth: 2
   :caption: Advanced usage

   API/modules
   environment/index

.. toctree::
   :hidden:
   :maxdepth: 2
   :caption: Development

   development/index

.. toctree::
   :hidden:
   :maxdepth: 3
   :caption: Extras

   changelog/index
   bibliography
