..
    : PyBEST: Pythonic Black-box Electronic Structure Tool
    : Copyright (C) 2016-- The PyBEST Development Team
    :
    : This file is part of PyBEST.
    :
    : PyBEST is free software; you can redistribute it and/or
    : modify it under the terms of the GNU General Public License
    : as published by the Free Software Foundation; either version 3
    : of the License, or (at your option) any later version.
    :
    : PyBEST is distributed in the hope that it will be useful,
    : but WITHOUT ANY WARRANTY; without even the implied warranty of
    : MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
    : GNU General Public License for more details.
    :
    : You should have received a copy of the GNU General Public License
    : along with this program; if not, see <http://www.gnu.org/licenses/>
    : --


.. _geometry_examples:

Example Python scripts
======================

Several complete examples can be found in the directory ``data/examples/geometry``.

RHF geometry optimization of the water molecule
-----------------------------------------------

This is a basic example of how to perform a restricted Hartree--Fock geometry
optimization for the water molecule using dense integrals.

.. literalinclude:: ../src/pybest/data/examples/geometry/rhf_water_dense.py
    :caption: data/examples/geometry/rhf_water_dense.py
    :lines: 3-

ROOpCCD geometry optimization of the water molecule
---------------------------------------------------

This is a basic example of how to perform a restricted orbital-optimized pCCD
geometry optimization for the water molecule using dense integrals.

.. literalinclude:: ../src/pybest/data/examples/geometry/pccd_water_dense.py
    :caption: data/examples/geometry/pccd_water_dense.py
    :lines: 3-