Beyond-HF Workflow Family

Purpose: Beyond-HF workflow base classes with CC and CI derived branches

Relationship map

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classDiagram
    class BeyondHFMethod
    class BeyondHFResults
    class BeyondHFWorkflow
    class ElectronicStructureResults
    class HFCCMethod
    class HFCCResults
    class HFCCWorkflow
    class HFCIMethod
    class HFCIResults
    class HFCIWorkflow
    class SerialWorkflow
    class SimulationWorkflowMethod
    class SimulationWorkflowResults
    class WorkflowConvergenceResults
    SimulationWorkflowMethod <|-- BeyondHFMethod
    SimulationWorkflowResults <|-- BeyondHFResults
    SerialWorkflow <|-- BeyondHFWorkflow
    SimulationWorkflowResults <|-- ElectronicStructureResults
    BeyondHFMethod <|-- HFCCMethod
    BeyondHFResults <|-- HFCCResults
    BeyondHFWorkflow <|-- HFCCWorkflow
    BeyondHFMethod <|-- HFCIMethod
    BeyondHFResults <|-- HFCIResults
    BeyondHFWorkflow <|-- HFCIWorkflow
    BeyondHFResults *-- ElectronicStructureResults : ext
    BeyondHFResults *-- ElectronicStructureResults : hf
    BeyondHFWorkflow *-- BeyondHFMethod : method
    BeyondHFWorkflow *-- BeyondHFResults : results
    HFCCWorkflow *-- HFCCMethod : method
    HFCCWorkflow *-- HFCCResults : results
    HFCIWorkflow *-- HFCIMethod : method
    HFCIWorkflow *-- HFCIResults : results
    SimulationWorkflowResults *-- WorkflowConvergenceResults : convergence

Legend

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.

BeyondHFWorkflow

Section	Description	MetaInfo
BeyondHFWorkflow	Base workflow for post-HF methods (e.g., HF → CC, HF → CI).	Open in MetaInfo browser

This section has no direct quantities.

BeyondHFMethod

Section	Description	MetaInfo
BeyondHFMethod		Open in MetaInfo browser

This section has no direct quantities.

BeyondHFResults

Section	Description	MetaInfo
BeyondHFResults	Contains references to HF outputs (baseline) and extended post-HF results.	Open in MetaInfo browser

This section has no direct quantities.

HFCCWorkflow

Section	Description	MetaInfo
HFCCWorkflow	Definitions for Coupled-Cluster calculations based on HF (HF → CC).	Open in MetaInfo browser

This section has no direct quantities.

HFCCMethod

Section	Description	MetaInfo
HFCCMethod		Open in MetaInfo browser

This section has no direct quantities.

HFCCResults

Section	Description	MetaInfo
HFCCResults		Open in MetaInfo browser

This section has no direct quantities.

HFCIWorkflow

Section	Description	MetaInfo
HFCIWorkflow	Definitions for Configuration-Interaction calculations based on HF (HF → CI).	Open in MetaInfo browser

This section has no direct quantities.

HFCIMethod

Section	Description	MetaInfo
HFCIMethod		Open in MetaInfo browser

This section has no direct quantities.

HFCIResults

Section	Description	MetaInfo
HFCIResults		Open in MetaInfo browser

This section has no direct quantities.

Related Pages

• Workflow Overview