forte2.optimize.geometry_optimizer
==================================

.. py:module:: forte2.optimize.geometry_optimizer




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

.. py:class:: GeometryOptimizer

   
   Cartesian geometry optimizer using L-BFGS and method analytic gradients.


   :Parameters:

       **method_factory** : Callable, optional
           Callable taking a ``System`` and returning a method object that provides
           ``run()``, ``E``, and ``gradient()``. This is retained as a valid alternative.
           The preferred API call is ``GeometryOptimizer(...)(method).run()``.

       **maxiter** : int, optional, default=50
           Maximum L-BFGS iterations.

       **g_tol** : float, optional, default=1.0e-4
           L-BFGS gradient convergence threshold.

       **max_step** : float, optional, default=1.0
           Maximum line-search step length.

       **project_orbitals** : bool, optional, default=True
           If True, project the occupied orbitals from the previous evaluated
           geometry into the AO basis of the next geometry and use them as the SCF
           initial guess.

       **lbfgs_kwargs** : dict, optional
           Additional keyword arguments forwarded to ``LBFGS``.














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   .. py:attribute:: method_factory
      :type:  Callable | None
      :value: None



   .. py:attribute:: maxiter
      :type:  int
      :value: 50



   .. py:attribute:: g_tol
      :type:  float
      :value: 0.0001



   .. py:attribute:: max_step
      :type:  float
      :value: 1.0



   .. py:attribute:: project_orbitals
      :type:  bool
      :value: True



   .. py:attribute:: lbfgs_kwargs
      :type:  dict


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



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



   .. py:attribute:: iter
      :type:  int
      :value: 0



   .. py:attribute:: E
      :type:  float | None
      :value: None



   .. py:attribute:: gradient
      :type:  numpy.ndarray | None
      :value: None



   .. py:attribute:: history
      :type:  list[tuple]
      :value: []



   .. py:attribute:: coordinates
      :type:  numpy.ndarray | None
      :value: None



   .. py:attribute:: system
      :type:  forte2.system.System | None
      :value: None



   .. py:attribute:: method
      :type:  object | None
      :value: None



   .. py:attribute:: parent_method
      :type:  object | None
      :value: None



   .. py:method:: run(system=None)

      
      Optimize a molecular geometry.


      :Parameters:

          **system** : System, optional
              Initial molecular system. Required only when ``method_factory`` is
              used directly instead of the upstream-method API.



      :Returns:

          GeometryOptimizer
              The executed optimizer object.











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