Outputs¶

Purpose: Base output structure and common property definitions

Notes¶

One Outputs section holds the calculated properties of a single system configuration, identified through model_system_ref; on its own it describes a single-point calculation. WorkflowOutputs extends Outputs with a step index, for when that configuration is one point in an ordered sequence: a geometry optimization is then a series of WorkflowOutputs, each carrying the full Outputs content for its configuration and ordered by step.

These sections live under archive.data.outputs. This is distinct from the workflow graph archive.workflow2, which only references them through Links (workflow2.outputs) and summarizes them in workflow2.results; it does not hold the properties itself.

Within one Outputs section, the converged result and the SCF iteration history that produced it sit in separate subsections:

Outputs.total_energies (repeats=True) holds one or more TotalEnergy sections, each the converged total energy of the configuration. Energy components belong inside a TotalEnergy through its contributions subsections; these need not be exhaustive, so the total is not necessarily their sum. The schema currently defines neither an ordering nor a sequence meaning for the repeated entries.
Outputs.scf_steps (repeats=False) holds a single SCFSteps with the self-consistent iteration history for that same configuration. SCFSteps.energies_total is the ordered sequence of total energies across SCF iterations, converging to the configuration's total energy in TotalEnergy; SCFSteps.delta_energies_total holds the differences between consecutive values of that sequence.

Conceptual geometry-optimization layout:

WorkflowOutputs(step=0)                        # one configuration
    total_energies -> TotalEnergy              # converged total energy
    scf_steps      -> SCFSteps.energies_total  # SCF iteration history for it

WorkflowOutputs(step=1)
    total_energies -> TotalEnergy
    scf_steps      -> SCFSteps.energies_total

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 MolecularOrbitals
    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 *-- MolecularOrbitals : molecular_orbitals
    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)

Quantities by Key Sections¶

`Outputs`¶

Section	Description	MetaInfo
`Outputs`	Output properties of a simulation.	Open in MetaInfo browser

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`¶

Section	Description	MetaInfo
`SCFSteps`	Data recorded at each step of a self-consistent DFT calculation.	Open in MetaInfo browser

Quantity	Type	Description
`energies_total`	m_float64(float) (shape: ['*'])	Ordered sequence of total energies from the SCF iterations within one system configuration.
`delta_energies_total`	m_float64(float) (shape: ['*'])	Absolute change of total energy between consecutive SCF steps. Absolute change of total energy between consecutive SCF steps. When derived from `energies_total`, the values follow \(\Delta E_i = \lvert E_{i+1} - E_i \rvert\), so N SCF energies produce N - 1 energy deltas.
`energy_error_estimate`	m_float64(float) (shape: ['*'])	Estimate of the remaining error in the total energy at each SCF step, Estimate of the remaining error in the total energy at each SCF step, derived from the density residual rather than from the change of the total energy itself. For example, Quantum ESPRESSO's "estimated scf accuracy" is the Hartree self-energy of the density residual. Distinct from `delta_energies_total`, which is the change of the total energy between consecutive steps.
`delta_potential_rms`	m_float64(float) (shape: ['*'])	Root mean square of change of potential energy at each SCF step.
`delta_charge_abs`	m_float64(float) (shape: ['*'])	Volume-integrated absolute change of the electron density between Volume-integrated absolute change of the electron density between consecutive SCF steps, `integral \\|rho_n(r) - rho_(n-1)(r)\\| d^3r`, expressed as a charge (equivalently a number of electrons). Reported by all-electron codes such as WIEN2k (`:DIS`). The exact norm and any normalization are a code-reported convention that the schema does not enforce.
`delta_charge_density_rms`	m_float64(float) (shape: ['*'])	Root mean square, over real-space grid points, of the change of the Root mean square, over real-space grid points, of the change of the electron density between consecutive SCF steps. Unlike `delta_charge_abs` the volume is retained, so this is a charge density. Reported by plane-wave codes such as VASP (`rms(c)`).
`delta_charge_relative`	m_float64(float) (shape: ['*'])	Integrated absolute density change normalized by the electron count, `integral \\|rho_n - rho_(n-1)\\| d^3r / N`, hence dimensionless. Reported by exciting ("charge distance") and GPAW (per valence electron).
`delta_density_matrix_rms`	m_float64(float) (shape: ['*'])	Root mean square of the change of the density-matrix elements `P_munu` Root mean square of the change of the density-matrix elements `P_munu` (in the non-orthonormal atomic-orbital basis) between consecutive SCF steps. The elements are dimensionless, so is this residual. Reported by Gaussian-basis codes such as CRYSTAL (`tst`) and ORCA (`RMS-DP`).
`delta_density_matrix_max`	m_float64(float) (shape: ['*'])	Maximum absolute change of the density-matrix elements `P_munu` between Maximum absolute change of the density-matrix elements `P_munu` between consecutive SCF steps; the max-norm counterpart of `delta_density_matrix_rms`. Reported by Gaussian-basis codes such as CP2K, CRYSTAL (`PX`), and ORCA (`Max-DP`).
`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`¶

Section	Description	MetaInfo
`PhysicalProperty`	A base section for computational output properties, containing all relevant (meta)data.	Open in MetaInfo browser

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 may refer to the macroscopic system as a whole. In that case, `outputs.model_system_ref` (see outputs.py) points to the `ModelSystem` section. - a simulated physical property may instead refer to a specific entity within that system, such as an `AtomsState`, a `CGBeadState`, another `ParticleState` subclass, or an `ElectronicState`, via `entity_ref`.
`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.

Outputs¶

Notes¶

Relationship map¶

Quantities by Key Sections¶

Outputs¶

SCFSteps¶

PhysicalProperty¶

`Outputs`¶

`SCFSteps`¶

`PhysicalProperty`¶