Contents

aiida_sssp_workflow.workflows.convergence.pressure

Convergence test on cohesive energy of a given pseudopotential

Module Contents

Classes

ConvergencePressureWorkChain

WorkChain to converge test on pressure of input structure

Functions

helper_get_volume_from_pressure_birch_murnaghan(P, V0, B0, B1)

Knowing the pressure P and the Birch-Murnaghan equation of state

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

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Attributes

PARA_ECUTWFC_LIST

PARA_ECUTRHO_LIST

aiida_sssp_workflow.workflows.convergence.pressure.PARA_ECUTWFC_LIST
aiida_sssp_workflow.workflows.convergence.pressure.PARA_ECUTRHO_LIST
aiida_sssp_workflow.workflows.convergence.pressure.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 (%)

aiida_sssp_workflow.workflows.convergence.pressure.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

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class aiida_sssp_workflow.workflows.convergence.pressure.ConvergencePressureWorkChain(inputs: Optional[dict] = None, logger: Optional[logging.Logger] = None, runner: Optional[aiida.engine.runners.Runner] = None, enable_persistence: bool = True)

Bases: aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain

WorkChain to converge test on pressure of input structure

classmethod define(cls, spec)

Define the process specification.

setup_protocol(self)

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

get_create_process(self)

the create process

get_evaluate_process(self)

the evaluate process

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.

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>).

get_create_process_inputs(self)

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

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.

get_output_input_mapping(self)

return output_input_mapping from create workflow to evaluate workflow