:py:mod:`aiida_sssp_workflow.calculations.calculate_delta`
==========================================================

.. py:module:: aiida_sssp_workflow.calculations.calculate_delta

.. autoapi-nested-parse::

   Refactor from calcDelta.py v3.1 write by Kurt Lejaeghere
   Copyright (C) 2012 Kurt Lejaeghere <Kurt.Lejaeghere@UGent.be>, Center for
   Molecular Modeling (CMM), Ghent University, Ghent, Belgium



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


Functions
~~~~~~~~~

.. autoapisummary::

   aiida_sssp_workflow.calculations.calculate_delta.calculate_delta
   aiida_sssp_workflow.calculations.calculate_delta._calcDelta



Attributes
~~~~~~~~~~

.. autoapisummary::

   aiida_sssp_workflow.calculations.calculate_delta.RARE_EARTH_ELEMENTS


.. py:data:: RARE_EARTH_ELEMENTS
   :annotation: = ['La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu']

   

.. py:function:: calculate_delta(element, V0, B0, B1) -> aiida.orm.Dict

   The calcfunction calculate the delta factor.
   return delta factor with unit (eV/atom)


.. py:function:: _calcDelta(data_f, data_w, eloverlap, useasymm=False)

   Calculate the Delta using the data in data_f, data_w on
   element in eloverlap
   data_w is all-electrons result as ref