janus.qm\_wrapper.QMWrapper
===========================

.. currentmodule:: janus.qm_wrapper

.. autoclass:: QMWrapper

   
   .. automethod:: __init__

   
   .. rubric:: Methods

   .. autosummary::
   
      ~QMWrapper.__init__
      ~QMWrapper.build_qm_param
      ~QMWrapper.compute_info
      ~QMWrapper.convert_input
      ~QMWrapper.convert_trajectory
      ~QMWrapper.get_energy_and_gradient
      ~QMWrapper.get_main_charges
      ~QMWrapper.get_main_info
      ~QMWrapper.initialize
      ~QMWrapper.optimize_geometry
      ~QMWrapper.set_external_charges
      ~QMWrapper.set_up_reporters
      ~QMWrapper.take_step