:py:mod:`buck`
==============

.. py:module:: buck


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

Classes
~~~~~~~

.. autoapisummary::

   buck.spline_table
   buck.Buck



Functions
~~~~~~~~~

.. autoapisummary::

   buck.ew



.. py:class:: spline_table(elem1, elem2, CCS_params, exp=True)

   .. py:method:: eval_energy(r)


   .. py:method:: eval_force(r)



.. py:function:: ew(atoms, q)


.. py:class:: Buck(CCS_params=None, charge=None, q=None, charge_scaling=False, **kwargs)

   Bases: :py:obj:`ase.calculators.calculator.Calculator`

   CCS calculator

   Curvature constrained splines calculator compatible with the ASE
   format.

   :param input_file: To be added, Jolla.
   :type input_file: XXX

   :rtype: What does it return actually, Jolla?

   .. rubric:: Examples

   >>> To be added, Jolla.

   .. py:attribute:: implemented_properties

      

   .. py:method:: calculate(atoms=None, properties=['energy'], system_changes=all_changes)

      Do the calculation.

      properties: list of str
          List of what needs to be calculated.  Can be any combination
          of 'energy', 'forces', 'stress', 'dipole', 'charges', 'magmom'
          and 'magmoms'.
      system_changes: list of str
          List of what has changed since last calculation.  Can be
          any combination of these six: 'positions', 'numbers', 'cell',
          'pbc', 'initial_charges' and 'initial_magmoms'.

      Subclasses need to implement this, but can ignore properties
      and system_changes if they want.  Calculated properties should
      be inserted into results dictionary like shown in this dummy
      example::

          self.results = {'energy': 0.0,
                          'forces': np.zeros((len(atoms), 3)),
                          'stress': np.zeros(6),
                          'dipole': np.zeros(3),
                          'charges': np.zeros(len(atoms)),
                          'magmom': 0.0,
                          'magmoms': np.zeros(len(atoms))}

      The subclass implementation should first call this
      implementation to set the atoms attribute and create any missing
      directories.