Contents

aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy

Convergence test on cohesive energy of a given pseudopotential

Module Contents

Classes

ConvergenceCohesiveEnergyWorkChain

WorkChain to converge test on cohisive energy of input structure

Functions

helper_cohesive_energy_difference(input_parameters: aiida.orm.Dict, ref_parameters: aiida.orm.Dict) → aiida.orm.Dict

calculate the cohesive energy difference from parameters

Attributes

UpfData

aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.UpfData
aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.helper_cohesive_energy_difference(input_parameters: aiida.orm.Dict, ref_parameters: aiida.orm.Dict) → aiida.orm.Dict

calculate the cohesive energy difference from parameters

class aiida_sssp_workflow.workflows.legacy_convergence.cohesive_energy.ConvergenceCohesiveEnergyWorkChain(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.legacy_convergence._base.BaseLegacyWorkChain

WorkChain to converge test on cohisive energy of input structure

classmethod define(cls, spec)

Define the specification of the process, including its inputs, outputs and known exit codes.

A metadata input namespace is defined, with optional ports that are not stored in the database.

init_setup(self)

This step contains all preparation before actaul setup, e.g. set the context of element, base_structure, base pw_parameters and pseudos.

extra_setup_for_rare_earth_element(self)

Extra setup for rare earth element

extra_setup_for_fluorine_element(self)

Extra setup for fluorine element

setup_code_parameters_from_protocol(self)

Input validation

_get_inputs(self, ecutwfc, ecutrho)

get inputs for the evaluation CohesiveWorkChain by provide ecutwfc and ecutrho, all other parameters are fixed for the following steps

run_reference(self)

run on reference calculation

run_samples(self)

run on all other evaluation sample points

helper_compare_result_extract_fun(self, sample_node, reference_node, **kwargs)

extract

get_result_metadata(self)

define a dict of which is the metadata of the results, e.g. the unit of the properties return a list type

for example:

return {

‘absolute_unit’: ‘eV/atom’, ‘relative_unit’: ‘%’,

}

results(self)

set results of sub-workflows to output ports