Outputs

Purpose: Base output structure and common property definitions

In scope:

• Outputs section that references ModelSystem and ModelMethod
• SCFSteps with scf_steps quantities for SCF iteration history
• PhysicalProperty base class for all computed properties
• Property contributions and derivations
• SCF convergence data (energy deltas, density changes, etc.)

Relationship map

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classDiagram
    class AbsorptionSpectrum
    class ChemicalPotential
    class CrystalFieldSplitting
    class ElectronicBandGap
    class ElectronicBandStructure
    class ElectronicDensityOfStates
    class ElectronicEigenvalues
    class ElectronicGreensFunction
    class ElectronicSelfEnergy
    class FermiSurface
    class HoppingMatrix
    class HybridizationFunction
    class KineticEnergy
    class Occupancy
    class Outputs
    class Permittivity
    class PhysicalProperty
    class PotentialEnergy
    class QuasiparticleWeight
    class RadiusOfGyration
    class SCFSteps
    class Temperature
    class TotalEnergy
    class TotalForce
    class XASSpectrum
    Outputs *-- AbsorptionSpectrum : absorption_spectra
    Outputs *-- ChemicalPotential : chemical_potentials
    Outputs *-- CrystalFieldSplitting : crystal_field_splittings
    Outputs *-- ElectronicBandGap : electronic_band_gaps
    Outputs *-- ElectronicBandStructure : electronic_band_structures
    Outputs *-- ElectronicDensityOfStates : electronic_dos
    Outputs *-- ElectronicEigenvalues : electronic_eigenvalues
    Outputs *-- ElectronicGreensFunction : electronic_greens_functions
    Outputs *-- ElectronicSelfEnergy : electronic_self_energies
    Outputs *-- FermiSurface : fermi_surfaces
    Outputs *-- HoppingMatrix : hopping_matrices
    Outputs *-- HybridizationFunction : hybridization_functions
    Outputs *-- KineticEnergy : kinetic_energies
    Outputs *-- Occupancy : occupancies
    Outputs *-- Permittivity : permittivities
    Outputs *-- PotentialEnergy : potential_energies
    Outputs *-- QuasiparticleWeight : quasiparticle_weights
    Outputs *-- RadiusOfGyration : radii_of_gyration
    Outputs *-- SCFSteps : scf_steps
    Outputs *-- Temperature : temperatures
    Outputs *-- TotalEnergy : total_energies
    Outputs *-- TotalForce : total_forces
    Outputs *-- XASSpectrum : xas_spectra

Legend

composition (has-a)

Key sections

Section	Description	MetaInfo
Outputs	Output properties of a simulation.	Open in MetaInfo browser
SCFSteps	Data recorded at each step of a self-consistent DFT calculation.	Open in MetaInfo browser
PhysicalProperty	A base section for computational output properties, containing all relevant (meta)data.	Open in MetaInfo browser

Quantities by section

Outputs

Quantity	Type	Description
model_system_ref	Reference	Reference to the ModelSystem section in which the output physical properties were calculated.
model_method_ref	Reference	Reference to the ModelMethod section containing the details of the mathematical model with which the output physical properties were calculated.

SCFSteps

Quantity	Type	Description
energies_total	m_float64(float) (shape: ['*'])	Total energy at each SCF step.
delta_energies_total	m_float64(float) (shape: ['*'])	Absolute change of total energy at each SCF step.
delta_potential_rms	m_float64(float) (shape: ['*'])	Root mean square of change of potential energy at each SCF step.
delta_density_rms	m_float64(float) (shape: ['*'])	Root mean square of change of potential energy at each SCF step.
delta_wavefunction_rms	m_float64(float) (shape: ['*'])	Root mean square of change of wavefunction coefficients at each SCF step. Dimensionless quantity representing convergence of orbital coefficients.
delta_force_abs	m_float64(float) (shape: ['*'])	Absolute change of forces at each SCF step.
durations	m_float64(float) (shape: ['*'])	Time spent at each SCF step.
code_specific_quantities	JSON	Code specific quantities that are recorded during SCF convergence.

PhysicalProperty

Quantity	Type	Description
name	m_str(str)	Name of the physical property. Example: 'ElectronicBandGap'.
iri	URL	Internationalized Resource Identifier (IRI) pointing to a definition, typically within a larger, ontological framework.
type	m_str(str)	Type categorization of the physical property. Example: an ElectronicBandGap can be 'direct' or 'indirect'.
contribution_type	m_str(str)	Type of contribution to the physical property. Hence, only applies to contributions instances. Example: TotalEnergy may have contributions like kinetic, potential, etc.
label	m_str(str)	Label for additional classification of the physical property. Example: an ElectronicBandGap can be labeled as 'DFT' or 'GW' depending on the methodology used to calculate it.
entity_ref	Reference	Reference to the entity that the physical property refers to. Reference to the entity that the physical property refers to. Examples: - a simulated physical property might refer to the macroscopic system or instead of a specific atom in the unit cell. In the first case, outputs.model_system_ref (see outputs.py) will point to the ModelSystem section, while in the second case, entity_ref will point to AtomsState section (see atoms_state.py).
is_derived	m_bool(bool)	Flag indicating whether the physical property is derived from other physical properties. Flag indicating whether the physical property is derived from other physical properties. We make the distinction between directly parsed and derived physical properties: - Directly parsed: the physical property is directly parsed from the simulation output files. - Derived: the physical property is derived from other physical properties. No extra numerical settings are required to calculate the physical property.
physical_property_ref	Reference	Reference to the PhysicalProperty section from which the physical property was derived. If physical_property_ref is populated, the quantity is_derived is set to True via normalization.
is_converged	m_bool(bool)	Flag indicating whether the calculation that yields this physical property is converged or not after a SCF or optimization process. This information is obtained from the workflow section.