forte2.scf.ghf
==============

.. py:module:: forte2.scf.ghf




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

.. py:class:: GHF

   Bases: :py:obj:`forte2.scf.scf_base.SCFBase`


   
   Generalized Hartree-Fock (GHF) method.
   The GHF spinor basis is a direct product of the atomic basis and :math:`\{|\alpha\rangle, |\beta\rangle\}`:

   .. math::

       |\psi_i\rangle = \sum_{\mu} \sum_{\sigma\in\{\alpha,\beta\}} c^{\sigma}_{\mu i} |\chi_{\mu}\rangle\otimes|\sigma\rangle

   The MO coefficients are stored in a square array

   .. math::
       \mathbf{C} = \begin{bmatrix}
       \mathbf{c}^{\alpha}_0 & \mathbf{c}^{\alpha}_1 & \dots\\
       \mathbf{c}^{\beta}_0 & \mathbf{c}^{\beta}_1 & \dots
       \end{bmatrix}

   :Parameters:

       **guess_mix** : bool, optional, default=False
           If True, will mix the HOMO and LUMO orbitals to try to break alpha-beta degeneracy if nel is even.

       **alpha_beta_mix** : bool, optional, default=False
           If True, will mix the highest two spinorbitals to try to seed alpha-beta orbital gradients.

       **break_complex_symmetry** : bool, optional, default=False
           If True, will add a small complex perturbation to the initial density matrix. This will both break
           the complex conjugation symmetry and Sz symmetry (allowing alpha-beta density matrix blocks to be nonzero)

       **j_adapt: bool, optional, default=False**
           If True, the j-adapted spinor AO basis will be used instead of the spherical AO basis.














   ..
       !! processed by numpydoc !!

   .. py:attribute:: ms_guess
      :type:  float
      :value: None



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



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



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



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