pyvibdmc.simulation_utilities.Constants
=======================================

.. py:module:: pyvibdmc.simulation_utilities.Constants


Classes
-------

.. autoapisummary::

   pyvibdmc.simulation_utilities.Constants.Constants


Functions
---------

.. autoapisummary::

   pyvibdmc.simulation_utilities.Constants.get_atomic_num
   pyvibdmc.simulation_utilities.Constants.get_atomic_string


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

.. py:function:: get_atomic_num(atms)

   :param atms: A list (or single string) of atomic element symbols
   :return: The atomic numbers of each of the atom strings you provide


.. py:function:: get_atomic_string(atomic_num)

   :param atomic_num: The atomic numbers of each of the atom strings you provide
   :return: A list of atomic element symbols


.. py:class:: Constants

   Thanks, Mark Boyer, for this silly little class.
   Converter that handles energy, distance, and mass conversions for DMC. Can be expanded upon.


   .. py:attribute:: atomic_units


   .. py:method:: convert(val, unit, to_AU=True)
      :classmethod:


      :param val: The value or values that will be converted
      :type val: np.ndarray
      :param unit: The units (not atomic units) that we will be converting to or from
      :type unit: str
      :param to_AU: If true, converting from non-a.u. to a.u.  If false, converting to a.u. from non-a.u.
      :type to_AU:boolean
      :return: converted values



   .. py:method:: mass(atom, to_AU=True)
      :classmethod:


      Given a string that corresponds to an atomic element, output the atomic mass of that element
      :param atom: The string of an atomic element
      :type atom:str
      :param to_AU: If true, converting from non-a.u. to a.u.  If false, converting to a.u. from non-a.u.
      :type to_AU:boolean
      :return: mass in atomic units unless user changes to_AU to False, then AMU



   .. py:method:: reduced_mass(atoms, to_AU=True)
      :classmethod:


      Given a string like 'O-H' or 'N-N' , output the reduced mass of that diatomic
      :param atoms: A string that is composed of two atoms
      :type atom:str
      :param to_AU: If true, converting from non-a.u. to a.u.  If false, converting to a.u. from non-a.u.
      :type to_AU:boolean
      :return: mass in atomic units unless user changes to_AU to False, then AMU