forte2.orbitals.semicanonicalizer
=================================

.. py:module:: forte2.orbitals.semicanonicalizer




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

.. py:class:: Semicanonicalizer(g1: numpy.ndarray, C: numpy.ndarray, system: forte2.system.System, mo_space: forte2.state.MOSpace | forte2.state.EmbeddingMOSpace = None, fock_builder: forte2.jkbuilder.FockBuilder = None, mix_inactive: bool = False, mix_active: bool = False, do_frozen: bool = True, do_active: bool = True)

   
   Class to perform semicanonicalization of a set of molecular orbitals.
   The semi-canonical basis is defined as a basis where the generalized Fock matrix
   is diagonal in a set of subspaces.


   :Parameters:

       **mo_space** : MOSpace
           The molecular orbital space defining the subspaces.

       **g1** : np.ndarray
           The active space 1-electron density matrix in the molecular orbital basis.

       **C** : np.ndarray
           The molecular orbital coefficients, in the "original" order of the orbitals.

       **system** : System
           The system object containing the basis set and other properties.

       **fock_builder** : FockBuilder, optional
           An instance of FockBuilder to compute the Fock matrix.
           If None, a new FockBuilder will be created.

       **mix_inactive** : bool, optional, default=False
           If True, frozen_core and core orbitals will be diagonalized together,
           virtual and frozen_virt also will be diagonalized together.

       **mix_active** : bool, optional, default=False
           If True, all GAS active orbitals will be diagonalized together.











   .. rubric:: Notes

   The generalized Fock matrix is defined as

   .. math::
       f_p^q = h_p^q + \sum_{ij}^{\mathbf{H}}v_{pi}^{qj}\gamma_j^i,

   where :math:`\mathbf{H}` is the set of hole orbitals (i.e., all orbitals that are not unoccupied).
   The task of the `Semicanonicalizer` class is then to form the generalized Fock matrix
   and accumulate unitary transformations that diagonalizes the Fock matrix in the specified subspaces.
   If a subspace is to be untouched, the corresponding subblock of unitary transformation is set to the identity.



   ..
       !! processed by numpydoc !!

   .. py:attribute:: mo_space
      :value: None



   .. py:attribute:: two_component


   .. py:attribute:: system


   .. py:attribute:: fock_builder
      :value: None



   .. py:attribute:: mix_inactive
      :value: False



   .. py:attribute:: mix_active
      :value: False



   .. py:attribute:: do_frozen
      :value: True



   .. py:attribute:: do_active
      :value: True