forte2.mcopt.orbital_optimizer
==============================

.. py:module:: forte2.mcopt.orbital_optimizer




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

.. py:class:: OrbOptimizer(C: numpy.ndarray, extents: list[slice], fock_builder: forte2.jkbuilder.FockBuilder, hcore: numpy.ndarray, e_nuc: float, nrr: numpy.ndarray, compute_active_hessian: bool = False)

   .. py:attribute:: C


   .. py:attribute:: C0


   .. py:attribute:: Cgen


   .. py:attribute:: Cact


   .. py:attribute:: Ccore


   .. py:attribute:: ncore


   .. py:attribute:: nact


   .. py:attribute:: nvirt


   .. py:attribute:: fock_builder


   .. py:attribute:: hcore


   .. py:attribute:: nrr


   .. py:attribute:: nrot


   .. py:attribute:: e_nuc


   .. py:attribute:: compute_active_hessian
      :value: False



   .. py:attribute:: R


   .. py:attribute:: U


   .. py:method:: get_eri_gaaa()


   .. py:method:: set_rdms(g1, g2)


   .. py:method:: get_active_space_ints()

      
      Returns the active space integrals.
















      ..
          !! processed by numpydoc !!


   .. py:method:: evaluate(x)


   .. py:method:: gradient(x)


   .. py:method:: hess_diag(x)


.. py:class:: RelOrbOptimizer(C: numpy.ndarray, extents: list[slice], fock_builder: forte2.jkbuilder.FockBuilder, hcore: numpy.ndarray, e_nuc: float, nrr: numpy.ndarray, compute_active_hessian: bool = False)

   Bases: :py:obj:`OrbOptimizer`


   .. py:attribute:: R


   .. py:attribute:: U


   .. py:method:: get_eri_gaaa()


   .. py:method:: set_rdms(g1, g2)