GauXC
=====

GauXC Python bindings provide access to GauXC [#gauxcrepo]_ functionality for evaluating
exchange–correlation (XC) energies and potentials and for computing exact-exchange
(sn-K) matrices and gradients in KS-DFT with Gaussian basis sets. The interface is implemented
with pybind11 and integrates with NumPy for numeric data handling and PySCF for basis and molecule construction.
GPU execution is available in builds with CUDA support.
   
Capabilities
------------

* Exchange-correlation (XC) functional integration
* Semi-numerical exact exchange (sn-K) computation
* Closed- and open-shell Kohn-Sham DFT support
* XC and sn-K nuclear gradients
* GPU acceleration

How to use
----------

.. important::
   The Python bindings are developed and maintained by Terra Quantum AG and are
   independent of the official GauXC library. Issues relating to the GauXC library
   itself should be reported to the GauXC project [#gauxcrepo]_

:doc:`usage/index`
  Basic usage of the GauXC Python bindings.

:doc:`api/index`
  API reference for the GauXC Python bindings.

.. [#gauxcrepo] https://github.com/wavefunction91/GauXC

.. toctree::
   :maxdepth: 2
   :caption: GauXC interface
   :hidden:

   usage/index
   api/index