..
    : 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/>
    :
    : --

.. _hamiltonian_transformation:

The AO/MO Transformation of the Hamiltonian
###########################################

All post-HF methods in PyBEST are implemented for the (orthonormal) molecular
orbital basis, while the Hamiltonian used in SCF calculations is expressed in
the atomic orbital basis (see :ref:`user_molecularham_matrix_elements`).
The AO/MO transformation is handled in all post-HF methods internally and
the one- and two-electron integrals do not need to be transformed explicitly.
If, however, an AO/MO transformation of the Hamiltonian is required, PyBEST
provides the :py:func:`~pybest.orbital_utils.transform_integrals` function
that transforms both one- and two-electron integrals to the MO basis.

.. note::

    :py:func:`~pybest.orbital_utils.transform_integrals` transforms the whole
    Hamiltonian to the MO basis. If only a subspace of the Hamiltonian has to
    be transformed, the :py:func:`~pybest.orbital_utils.split_core_active`
    function has to be used. See :ref:`hamiltonian_activespace` for more details
    on active space Hamiltonians.

The :py:func:`~pybest.orbital_utils.transform_integrals` function
requires all one- and two-electron integrals as input argument in any order.
All one-electron terms will be collected and combined in one final transformed
one-electron integral.
The individual terms are defined in :ref:`user_molecularham_matrix_elements`.
The :py:func:`~pybest.orbital_utils.transform_integrals`
function is written in a general way so that it supports both **restricted**
and **unrestricted** orbitals.


Transform integrals for restricted orbitals
===========================================

For restricted orbitals, the transformed one- and two-electron integrals are
equivalent for alpha and beta orbitals and only one set of MO integrals is
returned. Specifically,
:py:func:`~pybest.orbital_utils.transform_integrals` returns an instance of the
:py:class:`~pybest.io.iodata.IOData` container, where the transformed one- and two-electron integrals
(expressed in the MO basis) are stored as a list in the attribute ``one`` and
``two`` (see also :ref:`user_iodata` for more details on the
:py:class:`~pybest.io.iodata.IOData` container).

.. code-block:: python

    # transform integrals for restricted orbitals orb
    t_ints = transform_integrals(kin, ne, er, orb)

    # transformed one-electron integrals: attribute 'one' (list)
    (one,) = t_ints.one   # or: one = t_ints.one[0]
    # transformed two-electron integrals: attribute 'two' (list)
    (two,) = t_ints.two   # or: two = t_ints.two[0]

where ``kin`` and ``na`` (``er``) are the one- (two-)electron integrals expressed in the
AO basis, ``orb`` are the molecular orbitals (for instance, the optimized
canonical restricted HF orbitals).

.. note::

    Instead of passing the orbitals, we can also pass some 
    :py:class:`~pybest.io.iodata.IOData` container
    (or a return value of some method) that contains some molecular orbitals.


Transform integrals for unrestricted orbitals
=============================================

In the case of unrestricted orbitals, the corresponding attributes of the
:py:class:`~pybest.io.iodata.IOData` container returned by the
:py:func:`~pybest.orbital_utils.transform_integrals` function form a list
of 2 sets of one-electron integrals and 3 sets of two-electron integrals.
The former correspond to the alpha-alpha and beta-beta blocks of the
Hamiltonian, while the latter contains all possible spin combinations
(alpha-alpha, alpha-beta, and beta-beta).
Furthermore, for the unrestricted case, we have to pass both alpha (first
argument) and beta (second argument) spin orbitals.

.. code-block:: python

    # transform integrals for unrestricted orbitals orba and orbb
    t_ints = transform_integrals(kin, ne, er, orba, orbb)

    # one-electron integrals h_aa and h_bb
    one_mo_alpha, one_mo_beta = t_ints.one
    # two-electron integrals <aa|aa>, <ab|ab>, and <bb|bb>
    two_mo_alpha_alpha, two_mo_alpha_beta, two_mo_beta_beta = t_ints.two

Similarly, an :py:class:`~pybest.io.iodata.IOData` container can be passed that
contains both alpha (stored
as ``orb_a`` attribute) and beta (stored as ``orb_b`` attribute) orbitals
instead of passing both orbitals explicitly.