forte2.jkbuilder.mointegrals
============================

.. py:module:: forte2.jkbuilder.mointegrals




Module Contents
---------------

.. py:class:: RestrictedMOIntegrals

   
   Class to compute molecular orbital integrals for a given set of restricted orbitals.


   :Parameters:

       **C** : NDArray
           The coefficient matrix for the molecular orbitals.

       **orbitals** : list[int]
           Subspace of the orbitals for which to compute the integrals.

       **core_orbitals** : list[int], optional
           Subspace of doubly occupied orbitals. Defaults to None.

       **use_aux_corr** : bool, optional, default=False
           If True, use ``system.auxiliary_basis_set_corr``, else use ``system.auxiliary_basis``.

       **fock_builder** : FockBuilder, optional
           An instance of FockBuilder to use for building the Fock matrix.
           If not provided, a new FockBuilder will be created.

       **antisymmetrize** : bool, optional, default=False
           If True, antisymmetrize the two-electron integrals.

       **spinorbital** : bool, optional, default=False
           If True, the integrals are converted to the spin-orbital basis.

   :Attributes:

       **E** : float
           Nuclear repulsion plus the core energy contribution.

       **H** : NDArray
           The effective one-electron integrals.

       **V** : NDArray
           The two-electron integrals stored in physicist's convention: V[p,q,r,s] = :math:`\langle pq | rs \rangle`.













   ..
       !! processed by numpydoc !!

   .. py:attribute:: system
      :type:  forte2.system.system.System


   .. py:attribute:: C
      :type:  numpy.typing.NDArray


   .. py:attribute:: orbitals
      :type:  list


   .. py:attribute:: core_orbitals
      :type:  list
      :value: []



   .. py:attribute:: use_aux_corr
      :type:  bool
      :value: False



   .. py:attribute:: fock_builder
      :type:  forte2.jkbuilder.jkbuilder.FockBuilder
      :value: None



   .. py:attribute:: antisymmetrize
      :type:  bool
      :value: False



   .. py:attribute:: spinorbital
      :type:  bool
      :value: False



.. py:class:: SpinorbitalIntegrals

   
   Class to compute molecular orbital integrals for a given set of restricted orbitals.


   :Parameters:

       **C** : NDArray
           The coefficient matrix for the molecular orbitals.

       **orbitals** : list[int]
           Subspace of the orbitals for which to compute the integrals.

       **core_orbitals** : list[int], optional
           Subspace of doubly occupied orbitals. Defaults to None.

       **use_aux_corr** : bool, optional, default=False
           If True, use ``system.auxiliary_basis_set_corr``, else use ``system.auxiliary_basis``.

       **fock_builder** : FockBuilder, optional
           An instance of FockBuilder to use for building the Fock matrix.
           If not provided, a new FockBuilder will be created.

       **antisymmetrize** : bool, optional, default=False
           If True, antisymmetrize the two-electron integrals.

       **spinorbital** : bool, optional, default=False
           If True, the integrals are converted to the spin-orbital basis.

   :Attributes:

       **E** : float
           Nuclear repulsion plus the core energy contribution.

       **H** : NDArray
           The effective one-electron integrals.

       **V** : NDArray
           The two-electron integrals stored in physicist's convention: V[p,q,r,s] = :math:`\langle pq | rs \rangle`.













   ..
       !! processed by numpydoc !!

   .. py:attribute:: system
      :type:  forte2.system.system.System


   .. py:attribute:: C
      :type:  numpy.typing.NDArray


   .. py:attribute:: spinorbitals
      :type:  list


   .. py:attribute:: core_spinorbitals
      :type:  list
      :value: []



   .. py:attribute:: use_aux_corr
      :type:  bool
      :value: False



   .. py:attribute:: fock_builder
      :type:  forte2.jkbuilder.jkbuilder.FockBuilder
      :value: None



   .. py:attribute:: antisymmetrize
      :type:  bool
      :value: False



.. py:class:: SRRestrictedMOIntegrals

   
   Class to compute molecular orbital integrals for a given set of restricted orbitals
   for use in SR correlation methods.


   :Parameters:

       **moints** : RestrictedMOIntegrals
           The integrals in the MO basis

       **frozen** : int, optional
           Number of frozen core orbitals to be excluded from the correlated calculation. Defaults to 0.

       **virtual** : int, optional
           Number of virtual orbitals to be excluded from the correlated calculation. Defaults to 0.

   :Attributes:

       ****
           ..













   ..
       !! processed by numpydoc !!

   .. py:attribute:: ints
      :type:  RestrictedMOIntegrals


   .. py:attribute:: frozen
      :type:  int
      :value: 0



   .. py:attribute:: virtual
      :type:  int
      :value: 0



   .. py:method:: build_fock()


   .. py:method:: scf_energy()


   .. py:method:: scf_energy_fock()