..
    : 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 is a basic example of how to perform an RSF-RCCD calculation in PyBEST.
This script performs an RCCD calculation and one
RSF flavor with an RCCD reference function
on the C molecule using the cc-pVDZ basis set.
Only two unpaired electrons are considered (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 is a basic example of how to perform an RSF-RLCCSD calculation in PyBEST.
This script performs an RLCCSD calculation and one
RSF flavor with an RLCCSD reference function
on the C molecule using the cc-pVDZ basis set.
Only two unpaired electrons are considered (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 is a basic example of how to perform an RSF-RfpCCSD calculation in PyBEST.
This script performs an RpCCD and then RfpCCSD calculation and one
RSF flavor with an RfpCCSD reference function
on the C molecule using the cc-pVDZ basis set.
Only two unpaired electrons are considered (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 is a basic example of how to perform an RSF-RfpLCCSD calculation in PyBEST.
This script performs an RpCCD and then RpCCDLCCSD calculation and one
RSF flavor with an RfpLCCSD reference function
on the C molecule using the cc-pVDZ basis set.
Only two unpaired electrons are considered (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-