janus.qm\_wrapper.Psi4Wrapper
=============================

.. currentmodule:: janus.qm_wrapper

.. autoclass:: Psi4Wrapper

   
   .. automethod:: __init__

   
   .. rubric:: Methods

   .. autosummary::
   
      ~Psi4Wrapper.__init__
      ~Psi4Wrapper.build_qm_param
      ~Psi4Wrapper.compute_energy
      ~Psi4Wrapper.compute_energy_and_charges
      ~Psi4Wrapper.compute_gradient
      ~Psi4Wrapper.compute_info
      ~Psi4Wrapper.compute_scf_charges
      ~Psi4Wrapper.convert_input
      ~Psi4Wrapper.convert_trajectory
      ~Psi4Wrapper.get_energy_and_gradient
      ~Psi4Wrapper.get_main_charges
      ~Psi4Wrapper.get_main_info
      ~Psi4Wrapper.get_qm_geometry
      ~Psi4Wrapper.initialize
      ~Psi4Wrapper.optimize_geometry
      ~Psi4Wrapper.set_external_charges
      ~Psi4Wrapper.set_up_psi4
      ~Psi4Wrapper.set_up_reporters
      ~Psi4Wrapper.take_step