:py:mod:`aiida_sssp_workflow.workflows.convergence.bands`
=========================================================

.. py:module:: aiida_sssp_workflow.workflows.convergence.bands

.. autoapi-nested-parse::

   Convergence test on bands of a given pseudopotential



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

Classes
~~~~~~~

.. autoapisummary::

   aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain



Functions
~~~~~~~~~

.. autoapisummary::

   aiida_sssp_workflow.workflows.convergence.bands.helper_bands_distence_difference



Attributes
~~~~~~~~~~

.. autoapisummary::

   aiida_sssp_workflow.workflows.convergence.bands.PARA_ECUTWFC_LIST
   aiida_sssp_workflow.workflows.convergence.bands.PARA_ECUTRHO_LIST


.. py:data:: PARA_ECUTWFC_LIST
   

   

.. py:data:: PARA_ECUTRHO_LIST
   

   

.. py:function:: helper_bands_distence_difference(input_band_structure: aiida.orm.BandsData, ref_band_structure: aiida.orm.BandsData, input_band_parameters: aiida.orm.Dict, ref_band_parameters: aiida.orm.Dict, smearing: aiida.orm.Float, is_metal: aiida.orm.Bool)

   get the bands distence difference between two calculations


.. py:class:: ConvergenceBandsWorkChain(inputs: Optional[dict] = None, logger: Optional[logging.Logger] = None, runner: Optional[aiida.engine.runners.Runner] = None, enable_persistence: bool = True)

   Bases: :py:obj:`aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain`

   WorkChain to converge test on cohisive energy of input structure

   .. py:attribute:: _RY_TO_EV
      :annotation: = 13.6056980659

      

   .. py:method:: define(cls, spec)
      :classmethod:

      Define the process specification.


   .. py:method:: setup_protocol(self)

      For different convergence sub-workflow implement only needed parameters
      from protocol.


   .. py:method:: init_step(self)

      A empty initial step which customized by user


   .. py:method:: get_create_process(self)

      the create process


   .. py:method:: get_evaluate_process(self)

      the evaluate process


   .. py:method:: get_parsed_results(self)

      Defined the return values will be recorded in output_parameters
      This method return a dict with keys as name of results and values as
      the unit of corresponding results.
      The results are read from the evaluate helper function defined in `get_evaluate_process`.


   .. py:method:: get_converge_y(self)

      The name of value in the output of evaluate process, use in as the
      convergence value.
      The first element of tuple is the name of the value and the second is
      a tuple of (<description>, <unit>).


   .. py:method:: get_create_process_inputs(self)

      The inputs used to running the create workflow
      Normally the corresponding property evaluation workflow.


   .. py:method:: get_evaluate_process_inputs(self)

      The inputs used to running the evaluate workflow
      Including inputs not passed from the previous create workflow
      Normally the reference value of `run_ref` step.


   .. py:method:: get_output_input_mapping(self)

      return output_input_mapping from create workflow to
      evaluate workflow