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:

       **system** : System
           The system for which to compute the integrals.

       **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.

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

   :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`.












   .. rubric:: Examples

   >>> ints = RestrictedMOIntegrals(system=system, C=rhf.C[0], orbitals=orbitals, core_orbitals=core_orbitals)
   >>> ints.H  # one-electron integrals in the MO basis
   >>> ints.V  # two-electron integrals in the MO basis

   ..
       !! processed by numpydoc !!

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


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


   .. py:attribute:: orbitals
      :type:  list[int] | range


   .. py:attribute:: core_orbitals
      :type:  list[int] | range
      :value: []



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



.. py:class:: SpinorbitalIntegrals

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


   :Parameters:

       **system** : System
           The system for which to compute the integrals.

       **C** : NDArray, shape (2*nbf, *)
           The coefficient matrix for the spinorbitals.

       **spinorbitals** : list[int] | range
           Subspace of the spinorbitals for which to compute the integrals.

       **core_spinorbitals** : list[int] | range, optional
           Subspace of doubly occupied spinorbitals.

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

   :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


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


   .. py:attribute:: spinorbitals
      :type:  list[int] | range


   .. py:attribute:: core_spinorbitals
      :type:  list[int] | range
      :value: []



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