forte2.state.mo_space
=====================

.. py:module:: forte2.state.mo_space




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

.. py:class:: MOSpace

   
   A class to store the partitioning of the molecular orbital space.


   :Parameters:

       **nmo** : int
           The total number of molecular orbitals.

       **active_orbitals** : list[int] | list[list[int]]
           A list of integers or a list of lists of integers storing the orbital indices of the GASes.
           If a single list of integers is provided, it is treated as the CAS (a single GAS).

       **core_orbitals** : list[int], optional, default=[]
           A list of integers storing the core orbital indices.

       **frozen_core_orbitals** : list[int], optional, default=[]
           A list of integers storing the frozen core orbital indices.

       **frozen_virtual_orbitals** : list[int], optional, default=[]
           A list of integers storing the frozen virtual orbital indices.

   :Attributes:

       **ngas** : int
           The number of GASes (General Active Spaces) defined by the active_spaces.

       **nfrozen_core, ncore, nactv, nvirt, nfrozen_virtual** : int
           The number of frozen core, core, active, virtual, and frozen virtual orbitals.

       **\*_indices** : list[int]
           Flattened lists of all orbital indices in the respective spaces.

       **orig_to_contig** : np.ndarray
           An array that maps original orbital indices to contiguous indices.
           C_orig[:, orig_to_contig] gives the MOs that are organized as [frozen_core, core, gas1, gas2, ..., virt, frozen_virtual].

       **contig_to_orig** : np.ndarray
           An array that maps contiguous indices back to original orbital indices.
           C_contig[:, contig_to_orig] gives the original MOs.

       **frozen_core, core, actv, virt, frozen_virt, uocc** : slice
           Slices for the different spaces in the **contiguous** space.
           `actv` returns the slice for the entire active space, including all GASes.

       **gas** : list[slice]
           A list of slices for each GAS in the contiguous space.

       **corr** : slice
           Slice giving the correlated space, i.e., all orbitals that are not frozen.

       **core_corr, actv_corr, virt_corr: slice**
           Slices for the spaces relative to the correlated space.

       **gas_corr** : list[slice]
           A list of slices for each GAS in the correlated space.













   ..
       !! processed by numpydoc !!

   .. py:attribute:: nmo
      :type:  int


   .. py:attribute:: active_orbitals
      :type:  list[int] | list[list[int]]
      :value: []



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



   .. py:attribute:: frozen_core_orbitals
      :type:  list[int]
      :value: []



   .. py:attribute:: frozen_virtual_orbitals
      :type:  list[int]
      :value: []



   .. py:method:: update_frozen_orbitals(frozen_core_orbitals: int | list[int] = None, frozen_virtual_orbitals: int | list[int] = None)

      
      Return a new `MOSpace` object with a new set of frozen core and virtual orbitals.
      These have to be a subset of the current core/virtual and frozen core/virtual orbitals.


      :Parameters:

          **frozen_core_orbitals** : int | list[int]
              A list of integers indicating the new frozen core orbital indices.
              If an integer is provided, the lowest `frozen_core_orbitals` orbitals will be frozen.

          **frozen_virtual_orbitals** : int | list[int]
              A list of integers indicating the new frozen virtual orbital indices.
              If an integer is provided, the highest `frozen_virtual_orbitals` orbitals will be frozen.














      ..
          !! processed by numpydoc !!


   .. py:method:: to_spinorbital_basis()


.. py:class:: EmbeddingMOSpace

   
   Simplified attribute list as this is only used for semicanonicalization.
















   ..
       !! processed by numpydoc !!

   .. py:attribute:: nmo
      :type:  int


   .. py:attribute:: frozen_core_orbitals
      :type:  list[int]


   .. py:attribute:: B_core_orbitals
      :type:  list[int]


   .. py:attribute:: A_core_orbitals
      :type:  list[int]


   .. py:attribute:: active_orbitals
      :type:  list[int]


   .. py:attribute:: A_virtual_orbitals
      :type:  list[int]


   .. py:attribute:: B_virtual_orbitals
      :type:  list[int]


   .. py:attribute:: frozen_virtual_orbitals
      :type:  list[int]