Evaluate Tight-Binding Models¶
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workchain
aiida_tbextraction.model_evaluation.
ModelEvaluationBase
Base class for evaluating a tight-binding model. The workflow returns a cost measure, which should be minimized to get an optimal model.
Inputs:
- code_tbmodels, Code, required – Code that runs the TBmodels CLI.
- metadata, Namespace
Namespace Ports
- call_link_label, str, optional, non_db – The label to use for the CALL link if the process is called by another process.
- description, str, optional, non_db – Description to set on the process node.
- label, str, optional, non_db – Label to set on the process node.
- store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
- reference_bands, BandsData, required – Bandstructure of the reference model.
- tb_model, SinglefileData, required – Tight-binding model to be evaluated, in TBmodels HDF5 format.
Outputs:
- cost_value, Float, required
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workchain
aiida_tbextraction.model_evaluation.
BandDifferenceModelEvaluation
Evaluates a tight-binding model by comparing its bandstructure to the reference bandstructure.
Inputs:
- code_bands_inspect, Code, required – Code that runs the bands_inspect CLI.
- code_tbmodels, Code, required – Code that runs the TBmodels CLI.
- metadata, Namespace
Namespace Ports
- call_link_label, str, optional, non_db – The label to use for the CALL link if the process is called by another process.
- description, str, optional, non_db – Description to set on the process node.
- label, str, optional, non_db – Label to set on the process node.
- store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
- reference_bands, BandsData, required – Bandstructure of the reference model.
- tb_model, SinglefileData, required – Tight-binding model to be evaluated, in TBmodels HDF5 format.
Outputs:
- cost_value, Float, required
- plot, SinglefileData, required – Plot comparing the reference and evaluated bandstructure.
Outline:
calculate_bands(Calculate the bandstructure of the given tight-binding model.) calculate_difference_and_plot(Calculate the difference between the tight-binding and reference bandstructures, and plot them.) finalize(Return outputs of the difference and plot calculations.)