Welcome to the documentation of PyZFS |version|
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**PyZFS** is an MPI-parallelized Python code for the first-principles calculation of the spin-spin zero-field-splitting (ZFS) tensor based on wavefunctions obtained from density functional theory (DFT) calculations.

**PyZFS** can work with wavefunctions generated by various plane-wave pseudopotential DFT codes including `Quantum ESPRESSO <https://www.quantum-espresso.org/>`_ and `Qbox <http://qboxcode.org/>`_. **PyZFS** also supports the standard cube file format. **PyZFS** computes the spin-spin ZFS tensor from normalized pseudo-wavefunctions without projected-augmented-wave type corrections and is designed to be scalable to large calculations. For instance, **PyZFS** has been applied to study spin-defects in semiconductors using supercells containing thousands of valence electrons.

Starting from version 2.0, **PyZFS** can use NVIDIA GPUs to accelerate the calculation.

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.. toctree::
   :hidden:
   :maxdepth: 2

   installation
   tutorial
   documentation

.. glossary::

   :ref:`installation`
      Instructions on how to install the **PyZFS** package.

   :ref:`tutorial`
      Demonstration of usage of **PyZFS** with wavefunctions from various DFT codes.

   :ref:`documentation`
      Detailed documentation of the **PyZFS** package.