..
    : 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/>
    : --


.. _rsf_examples:

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

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

RSF-RCCD calculations on the C atom with 4 unpaired electrons
-------------------------------------------------------------

This script provides a basic example of an RSF calculation using an RCCD reference in PyBEST. It is executed for the carbon atom with the cc-pVDZ basis set, targeting a quintet state.

.. literalinclude:: ../src/pybest/data/examples/rsf/rsf_ccd_c_example_cc-pvdz_cholesky.py
    :caption: data/examples/rsf/rsf_ccd_c_cc-pvdz.py


RSF-RLCCSD calculations on the C atom with 4 unpaired electrons
---------------------------------------------------------------

This script provides a basic example of an RSF calculation using an RLCCSD reference in PyBEST. It is executed for the carbon atom with the cc-pVDZ basis set, targeting a quintet state.

.. literalinclude:: ../src/pybest/data/examples/rsf/rsf_lccsd_c_example_cc-pvdz.py
    :caption: data/examples/rsf/rsf_lccsd_c_cc-pvdz.py
    :lines: 3-

RSF-RfpCCSD calculations on the C atom with 4 unpaired electrons
----------------------------------------------------------------

This script provides a basic example of an RSF calculation using an RfpCCSD reference in PyBEST. The reference is obtained via an initial RpCCD step. It is executed for the carbon atom with the cc-pVDZ basis set, targeting a quintet state.

.. literalinclude:: ../src/pybest/data/examples/rsf/rsf_fpccsd_c_example_cc-pvdz.py
    :caption: data/examples/rsf/rsf_fpccsd_c_cc-pvdz.py
    :lines: 3-

RSF-RfpLCCSD calculations on the C atom with 4 unpaired electrons
-----------------------------------------------------------------

This script provides a basic example of an RSF calculation using an RfpLCCSD reference in PyBEST. The reference is obtained via an initial RpCCD step. It is executed for the carbon atom with the cc-pVDZ basis set, targeting a quintet state.

.. literalinclude:: ../src/pybest/data/examples/rsf/rsf_fplccsd_c_example_cc-pvdz.py
    :caption: data/examples/rsf/rsf_fplccsd_c_cc-pvdz.py
    :lines: 3-