oqp.library.qmmm_driver
=======================

.. py:module:: oqp.library.qmmm_driver


Classes
-------

.. autoapisummary::

   oqp.library.qmmm_driver.OpenQpQMMM


Functions
---------

.. autoapisummary::

   oqp.library.qmmm_driver.unpack_lower_tri_single
   oqp.library.qmmm_driver.unpack_lower_tri_multi
   oqp.library.qmmm_driver.pack_lower_tri_single
   oqp.library.qmmm_driver.read_xyz


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

.. py:function:: unpack_lower_tri_single(packed_atom, nbf)

   .. code-block:: text

      Unpack a single lower-triangular packed array (length nbf*(nbf+1)/2)
      into a full symmetric (nbf x nbf) matrix.


.. py:function:: unpack_lower_tri_multi(packed, nbf, natm)

.. py:function:: pack_lower_tri_single(full)

.. py:function:: read_xyz(filepath)

   .. code-block:: text

      Read a standard XYZ file.

      :returns: * **symbols** (*list of str*)
                * **coords** (*np.ndarray, shape (natom, 3)  –  Angstroms*)


.. py:class:: OpenQpQMMM(positions, topology, forcefield, qm_atoms, oqp_cfg=None, mol=None, Cutoff=app.NoCutoff, Embedding='mechanical', frontier_scheme='none')

   .. code-block:: text

      Low-level QM/MM driver using OpenMM (MM) + OpenQP (QM).

      Two modes:
        1. **Config mode** – ``oqp_cfg`` (dict).
        2. **Mol mode**    – pre-built ``mol`` object.

      Exactly one of ``oqp_cfg`` / ``mol`` must be provided.


   .. py:attribute:: positions


   .. py:attribute:: topology


   .. py:attribute:: forcefield


   .. py:attribute:: qm_atoms


   .. py:attribute:: Cutoff


   .. py:attribute:: Embedding
      :value: 'mechanical'



   .. py:attribute:: use_mol


   .. py:attribute:: op
      :value: None



   .. py:attribute:: espf_full
      :value: False



   .. py:attribute:: link_atoms
      :value: []



   .. py:attribute:: frontier_scheme
      :value: ''



   .. py:attribute:: mm_systems


   .. py:method:: forces_qm_openqp(potmm=None, potqm=None)


   .. py:method:: forces_mm(pchg_qm)


   .. py:method:: compute_force(positions, topology, mm_systems, qm_atoms)


   .. py:method:: prepare_mm()


   .. py:method:: electrostatic_potential()