.. CDTK documentation master file, created by
   sphinx-quickstart on Wed Nov  1 08:53:42 2023.
   You can adapt this file completely to your liking, but it should at least
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Welcome to CDTK's documentation!

CDTK is a mixed quantum-classical dynamics code implementing different methodologies to investigate chemical processes. Currently available is an implementation of Tully's Fewest Switches Surface Hopping.

CDTK can be interfaced with different electronic structure programs to obtain gradients, etc. Currently available is an interface to XMOLECULE and GamessUS.

CDTK has been mainly developed by Oriol Vendrell, Ralph Welsch, and Ludger Inhester with contributions from different members of the CFEL-DESY Theory division.
See the file CREDITS.md for a list of people, who contributed.

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

.. toctree::
   :maxdepth: 4
   :caption: Contents:

   installation
   exampleXsample
   exampleH2OBO   
   exampleH2FSSH
   exampleH2OElFSSH
   exampleH2OXMOL
   exampleH2O+XMOL   
   exampleEmbeddingXMOL
   fileformats
   modules
.. autosummary::
   :toctree: _autosummary


Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`