oqp.library.libgeometric
========================

.. py:module:: oqp.library.libgeometric

.. autoapi-nested-parse::

   .. code-block:: text

      geomeTRIC optimizer interface for OpenQP.



Attributes
----------

.. autoapisummary::

   oqp.library.libgeometric.BOHR_TO_ANGSTROM
   oqp.library.libgeometric.ANGSTROM_TO_BOHR


Classes
-------

.. autoapisummary::

   oqp.library.libgeometric.GeometricEngine
   oqp.library.libgeometric.GeometricOpt
   oqp.library.libgeometric.GeometricMECIOpt
   oqp.library.libgeometric.GeometricMECPOpt
   oqp.library.libgeometric.GeometricTSOpt
   oqp.library.libgeometric.GeometricIRCOpt
   oqp.library.libgeometric.GeometricNEBOpt


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

.. py:data:: BOHR_TO_ANGSTROM
   :value: 0.52917721092


.. py:data:: ANGSTROM_TO_BOHR
   :value: 1.8897261245650618


.. py:class:: GeometricEngine(optimizer, molecule)

   .. code-block:: text

      geomeTRIC custom engine that delegates energy/gradient calls to OpenQP.


   .. py:attribute:: optimizer


   .. py:attribute:: M


   .. py:attribute:: stored_calcs


   .. py:method:: calc(coords, dirname, read_data=False, copydir=None)


   .. py:method:: clearCalcs()


   .. py:method:: detect_dft()


   .. py:method:: save_guess_files(dirname)

      .. code-block:: text

         No-op hook used by geomeTRIC engines that persist SCF guesses.



   .. py:method:: load_guess_files(dirname)

      .. code-block:: text

         No-op hook used by geomeTRIC engines that restore SCF guesses.



   .. py:method:: number_output(dirname, calc_number)

      .. code-block:: text

         No-op hook used by geomeTRIC NEB engines that version per-image outputs.



   .. py:method:: calc_new(coords, dirname)


.. py:class:: GeometricOpt(mol)

   Bases: :py:obj:`_GeometricRunner`, :py:obj:`oqp.library.libscipy.StateSpecificOpt`


   .. code-block:: text

      State-specific geometry optimization driven by geomeTRIC.


.. py:class:: GeometricMECIOpt(mol)

   Bases: :py:obj:`_GeometricRunner`, :py:obj:`oqp.library.libscipy.MECIOpt`


   .. code-block:: text

      MECI penalty/UBP objective minimized by geomeTRIC.


.. py:class:: GeometricMECPOpt(mol)

   Bases: :py:obj:`_GeometricRunner`, :py:obj:`oqp.library.libscipy.MECPOpt`


   .. code-block:: text

      MECP objective minimized by geomeTRIC.


.. py:class:: GeometricTSOpt(mol)

   Bases: :py:obj:`_GeometricRunner`, :py:obj:`oqp.library.libscipy.StateSpecificOpt`


   .. code-block:: text

      Transition-state optimization driven by geomeTRIC.


.. py:class:: GeometricIRCOpt(mol)

   Bases: :py:obj:`_GeometricRunner`, :py:obj:`oqp.library.libscipy.StateSpecificOpt`


   .. code-block:: text

      Intrinsic reaction coordinate calculation driven by geomeTRIC.


   .. py:attribute:: irc_direction


.. py:class:: GeometricNEBOpt(mol)

   Bases: :py:obj:`oqp.library.libscipy.StateSpecificOpt`


   .. code-block:: text

      State-specific geomeTRIC NEB path calculation.


   .. py:attribute:: mol


   .. py:attribute:: neb_config


   .. py:attribute:: geometric_config


   .. py:attribute:: nimage


   .. py:attribute:: coordsys


   .. py:attribute:: trust


   .. py:attribute:: tmax


   .. py:attribute:: prefix


   .. py:method:: plan_image_directories()

      .. code-block:: text

         Return isolated per-image working directories for a NEB path.



   .. py:method:: optimize()