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

.. py:module:: aiida_sssp_workflow.workflows.convergence.pressure

.. autoapi-nested-parse::

   Convergence test on cohesive energy of a given pseudopotential



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

Classes
~~~~~~~

.. autoapisummary::

   aiida_sssp_workflow.workflows.convergence.pressure.ConvergencePressureWorkChain



Functions
~~~~~~~~~

.. autoapisummary::

   aiida_sssp_workflow.workflows.convergence.pressure.helper_get_volume_from_pressure_birch_murnaghan
   aiida_sssp_workflow.workflows.convergence.pressure.helper_pressure_difference



Attributes
~~~~~~~~~~

.. autoapisummary::

   aiida_sssp_workflow.workflows.convergence.pressure.PARA_ECUTWFC_LIST
   aiida_sssp_workflow.workflows.convergence.pressure.PARA_ECUTRHO_LIST


.. py:data:: PARA_ECUTWFC_LIST
   

   

.. py:data:: PARA_ECUTRHO_LIST
   

   

.. py:function:: helper_get_volume_from_pressure_birch_murnaghan(P, V0, B0, B1)

   Knowing the pressure P and the Birch-Murnaghan equation of state
   parameters, gets the volume the closest to V0 (relatively) that is
   such that P_BirchMurnaghan(V)=P

   retrun unit is (%)


.. py:function:: helper_pressure_difference(input_parameters: aiida.orm.Dict, ref_parameters: aiida.orm.Dict, V0: aiida.orm.Float, B0: aiida.orm.Float, B1: aiida.orm.Float) -> aiida.orm.Dict

   doc


.. py:class:: ConvergencePressureWorkChain(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 pressure of input structure

   .. 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:: 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