forte2.orbitals.converters
==========================

.. py:module:: forte2.orbitals.converters






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

.. py:function:: convert_coeff_spatial_to_spinor(C, complex=True)

   
   Convert spatial orbital MO coefficients to spinor(bital) MO coefficients


   :Parameters:

       **C** : list of NDArray
           The MO coefficients in spatial orbital basis.

       **complex** : bool, optional, default=True
           Whether to cast to complex dtype.



   :Returns:

       list of NDArray
           The MO coefficients in spinor(bital) basis.











   ..
       !! processed by numpydoc !!

.. py:function:: list_spatial_to_spinor(lst)

   
   Convert a list of spatial orbital objects to a list of spinor orbital objects by either duplicating each element (RHF/ROHF case) or interleaving two lists (UHF case).


   :Parameters:

       **lst** : list of list of objects
           A list of lists of spatial orbital objects. The outer list is over spin (length 1 for RHF/ROHF, length 2 for UHF), and the inner lists are over nmos.



   :Returns:

       list[list]
           A list of spinor orbital objects.











   ..
       !! processed by numpydoc !!

.. py:class:: SpinorUpcaster

   Bases: :py:obj:`forte2.base_classes.mixins.MOsMixin`, :py:obj:`forte2.base_classes.mixins.SystemMixin`


   
   A converter class to convert a spatial-orbital-based method to a spinor-based method by converting the MO coefficients to spinor basis and updating the system object.


   :Parameters:

       **x2c_type_override** : str | None, optional
           The type of X2C Hamiltonian to use. Must be either 'so' (spin-orbit) or 'sf' (spin-free).
           If provided, `System.x2c_type` will be overwritten by this value.
           If None, the X2C type will be determined by the `System` object.

       **snso_type_override** : str | None, optional
           The type of SNSO correction to use. Must be one of 'boettger', 'dc', 'dcb', or 'row-dependent'.
           If provided, `System.snso_type` will be overwritten by this value.
           If None, the SNSO type will be determined by the `System` object.

       **apply_random_phase** : bool, optional, default=False
           Whether to apply a random phase to the MO coefficients after conversion. This can be useful for testing the robustness of downstream methods to the choice of MO phases.

       **rng** : np.random.Generator or int, optional, default=np.random.default_rng()
           The random number generator to use for generating the random phase. Can be an instance of `np.random.Generator` or an integer seed.














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   .. py:attribute:: x2c_type_override
      :type:  str | None
      :value: None



   .. py:attribute:: snso_type_override
      :type:  str | None
      :value: None



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



   .. py:attribute:: rng
      :type:  numpy.random.Generator | int


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



   .. py:method:: run()