.. DFTBaby documentation master file, created by
   sphinx-quickstart on Fri Mar  8 16:41:50 2013.
   You can adapt this file completely to your liking, but it should at least
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DFTBaby Documentation
========================================

**Tight-binding DFT calculations for ground and excited states with non-adiabatic molecular dynamics**

.. note::
   This documentation is for DFTBaby v0.1.0, which has been migrated to **Python 3.12+** and **NumPy 2.0+**.
   For migration details, see `PYTHON3_MIGRATION.md <https://github.com/kangmg/DFTBaby/blob/main/PYTHON3_MIGRATION.md>`_.

Quick Links
-----------

* **GitHub Repository**: https://github.com/kangmg/DFTBaby
* **Installation**: ``pip install git+https://github.com/kangmg/DFTBaby.git``

Contents:

.. toctree::
   :maxdepth: 2

   introduction.rst
   usage_guide.rst
   examples.rst
   compilation.rst
   compilation_fixes.rst
   parametrization.rst
   ground_state.rst
   excited_states.rst
   gradient_and_hessian.rst

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

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