qc2.algorithms.utils.active_space
=================================

.. py:module:: qc2.algorithms.utils.active_space

.. autoapi-nested-parse::

   Module containing active space helper functions.



Classes
-------

.. autoapisummary::

   qc2.algorithms.utils.active_space.ActiveSpace


Functions
---------

.. autoapisummary::

   qc2.algorithms.utils.active_space.get_active_space_idx


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

.. py:function:: get_active_space_idx(nao: int, nelectron: Union[int, Tuple[int, int]], n_active_orbitals: int, n_active_electrons: Union[int, Tuple[int, int]]) -> Tuple[numpy.ndarray, numpy.ndarray, numpy.ndarray]

   Calculates indices for occ, active, and virt orbitals in an active space.

   :param nao: Total number of atomic orbitals.
   :type nao: int
   :param nelectron: A list representing the
                     number of electrons in each atom.
   :type nelectron: Union[int, Tuple[int, int]]
   :param n_active_orbitals: Number of orbitals in the active space.
   :type n_active_orbitals: int
   :param n_active_electrons: A list representing
                              the number of active electrons in each atom.
   :type n_active_electrons: Union[int, Tuple[int, int]]

   :returns:     Three numpy arrays representing the indices of occupied, active,
                 and virtual orbitals, respectively.
   :rtype: Tuple[np.ndarray, np.ndarray, np.ndarray]

   :raises ValueError: If the number of core electrons is odd.


.. py:class:: ActiveSpace

   A data class representing the active space.


   .. py:attribute:: num_active_electrons
      :type:  tuple[int, int]


   .. py:attribute:: num_active_spatial_orbitals
      :type:  int