oqp.library.runfunc
===================

.. py:module:: oqp.library.runfunc

.. autoapi-nested-parse::

   .. code-block:: text

      OQP run type functions



Functions
---------

.. autoapisummary::

   oqp.library.runfunc.compute_namd
   oqp.library.runfunc.compute_energy
   oqp.library.runfunc.compute_scf_prop
   oqp.library.runfunc.compute_grad
   oqp.library.runfunc.compute_md
   oqp.library.runfunc.compute_nacme
   oqp.library.runfunc.compute_nac
   oqp.library.runfunc.compute_soc
   oqp.library.runfunc.compute_hess
   oqp.library.runfunc.compute_thermo
   oqp.library.runfunc.compute_geom
   oqp.library.runfunc.compute_properties
   oqp.library.runfunc.compute_data
   oqp.library.runfunc.get_optimizer


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

.. py:function:: compute_namd(mol)

.. py:function:: compute_energy(mol)

.. py:function:: compute_scf_prop(mol)

.. py:function:: compute_grad(mol)

.. py:function:: compute_md(mol)

.. py:function:: compute_nacme(mol)

.. py:function:: compute_nac(mol)

.. py:function:: compute_soc(mol)

.. py:function:: compute_hess(mol)

.. py:function:: compute_thermo(mol)

.. py:function:: compute_geom(mol)

.. py:function:: compute_properties(mol)

.. py:function:: compute_data(mol)

.. py:function:: get_optimizer(mol)