Beyond-DFT Workflow Family

Purpose: Beyond-DFT workflow base classes and derived GW/TB/DMFT/XS specializations

Relationship map

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classDiagram
    class BeyondDFTMethod
    class BeyondDFTResults
    class BeyondDFTWorkflow
    class DFTGWMethod
    class DFTGWResults
    class DFTGWWorkflow
    class DFTTBDMFTMethod
    class DFTTBDMFTResults
    class DFTTBDMFTWorkflow
    class DFTTBMethod
    class DFTTBResults
    class DFTTBWorkflow
    class DMFTMaxEntWorkflow
    class DMTMaxEntMethod
    class DMTMaxEntResults
    class ElectronicStructureResults
    class SerialWorkflow
    class SimulationWorkflowMethod
    class SimulationWorkflowResults
    class WorkflowConvergenceResults
    class XSMethod
    class XSResults
    class XSWorkflow
    SimulationWorkflowMethod <|-- BeyondDFTMethod
    SimulationWorkflowResults <|-- BeyondDFTResults
    SerialWorkflow <|-- BeyondDFTWorkflow
    BeyondDFTMethod <|-- DFTGWMethod
    BeyondDFTResults <|-- DFTGWResults
    BeyondDFTWorkflow <|-- DFTGWWorkflow
    BeyondDFTMethod <|-- DFTTBDMFTMethod
    BeyondDFTResults <|-- DFTTBDMFTResults
    BeyondDFTWorkflow <|-- DFTTBDMFTWorkflow
    BeyondDFTMethod <|-- DFTTBMethod
    BeyondDFTResults <|-- DFTTBResults
    BeyondDFTWorkflow <|-- DFTTBWorkflow
    BeyondDFTWorkflow <|-- DMFTMaxEntWorkflow
    BeyondDFTMethod <|-- DMTMaxEntMethod
    BeyondDFTResults <|-- DMTMaxEntResults
    SimulationWorkflowResults <|-- ElectronicStructureResults
    BeyondDFTMethod <|-- XSMethod
    BeyondDFTResults <|-- XSResults
    BeyondDFTWorkflow <|-- XSWorkflow
    BeyondDFTResults *-- ElectronicStructureResults : dft
    BeyondDFTResults *-- ElectronicStructureResults : ext
    BeyondDFTWorkflow *-- BeyondDFTMethod : method
    BeyondDFTWorkflow *-- BeyondDFTResults : results
    DFTGWWorkflow *-- DFTGWMethod : method
    DFTGWWorkflow *-- DFTGWResults : results
    DFTTBDMFTWorkflow *-- DFTTBDMFTMethod : method
    DFTTBDMFTWorkflow *-- DFTTBDMFTResults : results
    DFTTBWorkflow *-- DFTTBMethod : method
    DFTTBWorkflow *-- DFTTBResults : results
    DMFTMaxEntWorkflow *-- DMTMaxEntMethod : method
    DMFTMaxEntWorkflow *-- DMTMaxEntResults : results
    SimulationWorkflowResults *-- WorkflowConvergenceResults : convergence
    XSWorkflow *-- XSMethod : method
    XSWorkflow *-- XSResults : results

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inheritance (is-a)

composition (has-a)

Quantities by Key Sections

SerialWorkflow

Section	Description	MetaInfo
SerialWorkflow	Base class for workflows where tasks are executed sequentially.	Open in MetaInfo browser

This section has no direct quantities.

SimulationWorkflowMethod

Section	Description	MetaInfo
SimulationWorkflowMethod		Open in MetaInfo browser

This section has no direct quantities.

SimulationWorkflowResults

Section	Description	MetaInfo
SimulationWorkflowResults	Base class for simulation workflow results sub-section definition.	Open in MetaInfo browser

Quantity	Type	Description
finished_normally	m_bool(bool)	Indicates if calculation terminated normally.
is_converged	m_bool(bool)	Represents if the convergence targets have been reached (True) or not (False).

ElectronicStructureResults

Section	Description	MetaInfo
ElectronicStructureResults	Contains definitions for results of an electronic structure simulation.	Open in MetaInfo browser

Quantity	Type	Description
dos	Reference	Reference to the electronic density of states output.

BeyondDFTWorkflow

Section	Description	MetaInfo
BeyondDFTWorkflow	Definitions for workflows based on DFT.	Open in MetaInfo browser

This section has no direct quantities.

BeyondDFTMethod

Section	Description	MetaInfo
BeyondDFTMethod		Open in MetaInfo browser

This section has no direct quantities.

BeyondDFTResults

Section	Description	MetaInfo
BeyondDFTResults	Contains reference to DFT outputs.	Open in MetaInfo browser

This section has no direct quantities.

DFTGWWorkflow

Section	Description	MetaInfo
DFTGWWorkflow	Definitions for GW calculations based on DFT.	Open in MetaInfo browser

This section has no direct quantities.

DFTGWMethod

Section	Description	MetaInfo
DFTGWMethod		Open in MetaInfo browser

This section has no direct quantities.

DFTGWResults

Section	Description	MetaInfo
DFTGWResults		Open in MetaInfo browser

This section has no direct quantities.

DFTTBWorkflow

Section	Description	MetaInfo
DFTTBWorkflow	Definitions for TB calculations based on DFT.	Open in MetaInfo browser

This section has no direct quantities.

DFTTBMethod

Section	Description	MetaInfo
DFTTBMethod		Open in MetaInfo browser

This section has no direct quantities.

DFTTBResults

Section	Description	MetaInfo
DFTTBResults		Open in MetaInfo browser

This section has no direct quantities.

DFTTBDMFTWorkflow

Section	Description	MetaInfo
DFTTBDMFTWorkflow	Definitions for DMFT worklow based on DFT and TB.	Open in MetaInfo browser

This section has no direct quantities.

DFTTBDMFTMethod

Section	Description	MetaInfo
DFTTBDMFTMethod		Open in MetaInfo browser

This section has no direct quantities.

DFTTBDMFTResults

Section	Description	MetaInfo
DFTTBDMFTResults		Open in MetaInfo browser

This section has no direct quantities.

DMFTMaxEntWorkflow

Section	Description	MetaInfo
DMFTMaxEntWorkflow	Definitions for MaxEnt (Maximum Entropy) worklow based on DMFT.	Open in MetaInfo browser

This section has no direct quantities.

DMTMaxEntMethod

Section	Description	MetaInfo
DMTMaxEntMethod		Open in MetaInfo browser

This section has no direct quantities.

DMTMaxEntResults

Section	Description	MetaInfo
DMTMaxEntResults		Open in MetaInfo browser

This section has no direct quantities.

XSWorkflow

Section	Description	MetaInfo
XSWorkflow	Definitions for XS workflow based in DFT, GW and PhotonPolarizationWorkflow.	Open in MetaInfo browser

This section has no direct quantities.

XSMethod

Section	Description	MetaInfo
XSMethod		Open in MetaInfo browser

This section has no direct quantities.

XSResults

Section	Description	MetaInfo
XSResults		Open in MetaInfo browser

This section has no direct quantities.

Related Pages

• Workflow Overview