.. _python:

Python API
==========

.. automodule:: dftd3


.. toctree::

   ase
   qcschema
   pyscf


Library interface
-----------------

.. automodule:: dftd3.interface


Structure
~~~~~~~~~

.. autoclass:: Structure
   :members:


DispersionModel
~~~~~~~~~~~~~~~

.. autoclass:: DispersionModel
   :members:


DampingParam
~~~~~~~~~~~~

.. autoclass:: DampingParam
   :members:


RationalDampingParam
~~~~~~~~~~~~~~~~~~~~

.. autoclass:: RationalDampingParam
   :members:


ZeroDampingParam
~~~~~~~~~~~~~~~~

.. autoclass:: ZeroDampingParam
   :members:


ModifiedRationalDampingParam
~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. autoclass:: ModifiedRationalDampingParam
   :members:


ModifiedZeroDampingParam
~~~~~~~~~~~~~~~~~~~~~~~~

.. autoclass:: ModifiedZeroDampingParam
   :members:


OptimizedPowerDampingParam
~~~~~~~~~~~~~~~~~~~~~~~~~~

.. autoclass:: OptimizedPowerDampingParam
   :members:


CSODampingParam
~~~~~~~~~~~~~~~

.. autoclass:: CSODampingParam
   :members:


QCSchema support
----------------

.. note::

   For more information on using the DFT-D3 with QCSchema input see :mod:`dftd3.qcschema`.


ASE support
-----------

.. note::

   For more information on using the DFT-D3 as ASE calculator see :mod:`dftd3.ase`.



PySCF support
-------------

.. note::

   For more information on integrating DFT-D3 with PySCF see :mod:`dftd3.pyscf`.


Literature
----------

.. footbibliography::
