WavefunctionProperties
- pydantic model qcelemental.models.v2.WavefunctionProperties[source]
Wavefunction properties resulting from a computation. Matrix quantities are stored in column-major order. Presence and contents configurable by protocol.
Show JSON schema
{ "title": "WavefunctionProperties", "description": "Wavefunction properties resulting from a computation.\nMatrix quantities are stored in column-major order. Presence and contents configurable by protocol.", "type": "object", "properties": { "schema_name": { "const": "qcschema_wavefunction_properties", "default": "qcschema_wavefunction_properties", "description": "The QCSchema specification to which this model conforms.", "title": "Schema Name", "type": "string" }, "basis": { "$ref": "#/$defs/BasisSet", "description": "\n A quantum chemistry basis description.\n " }, "restricted": { "description": "If the computation was restricted or not (alpha == beta). If True, all beta quantities are skipped.", "title": "Restricted", "type": "boolean" }, "h_core_a": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Alpha-spin core (one-electron) Hamiltonian in the AO basis.", "shape": [ "nao", "nao" ], "title": "H Core A" }, "h_core_b": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Beta-spin core (one-electron) Hamiltonian in the AO basis.", "shape": [ "nao", "nao" ], "title": "H Core B" }, "h_effective_a": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Alpha-spin effective core (one-electron) Hamiltonian in the AO basis.", "shape": [ "nao", "nao" ], "title": "H Effective A" }, "h_effective_b": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Beta-spin effective core (one-electron) Hamiltonian in the AO basis", "shape": [ "nao", "nao" ], "title": "H Effective B" }, "scf_orbitals_a": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF alpha-spin orbitals in the AO basis.", "shape": [ "nao", "nmo" ], "title": "Scf Orbitals A" }, "scf_orbitals_b": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF beta-spin orbitals in the AO basis.", "shape": [ "nao", "nmo" ], "title": "Scf Orbitals B" }, "scf_density_a": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF alpha-spin density matrix in the AO basis.", "shape": [ "nao", "nao" ], "title": "Scf Density A" }, "scf_density_b": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF beta-spin density matrix in the AO basis.", "shape": [ "nao", "nao" ], "title": "Scf Density B" }, "scf_fock_a": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF alpha-spin Fock matrix in the AO basis.", "shape": [ "nao", "nao" ], "title": "Scf Fock A" }, "scf_fock_b": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF beta-spin Fock matrix in the AO basis.", "shape": [ "nao", "nao" ], "title": "Scf Fock B" }, "scf_eigenvalues_a": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF alpha-spin orbital eigenvalues.", "shape": [ "nmo" ], "title": "Scf Eigenvalues A" }, "scf_eigenvalues_b": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF beta-spin orbital eigenvalues.", "shape": [ "nmo" ], "title": "Scf Eigenvalues B" }, "scf_occupations_a": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF alpha-spin orbital occupations.", "shape": [ "nmo" ], "title": "Scf Occupations A" }, "scf_occupations_b": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF beta-spin orbital occupations.", "shape": [ "nmo" ], "title": "Scf Occupations B" }, "scf_coulomb_a": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF alpha-spin Coulomb matrix in the AO basis.", "shape": [ "nao", "nao" ], "title": "Scf Coulomb A" }, "scf_coulomb_b": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF beta-spin Coulomb matrix in the AO basis.", "shape": [ "nao", "nao" ], "title": "Scf Coulomb B" }, "scf_exchange_a": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF alpha-spin exchange matrix in the AO basis.", "shape": [ "nao", "nao" ], "title": "Scf Exchange A" }, "scf_exchange_b": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "SCF beta-spin exchange matrix in the AO basis.", "shape": [ "nao", "nao" ], "title": "Scf Exchange B" }, "localized_orbitals_a": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Localized alpha-spin orbitals in the AO basis. All nmo orbitals are included, even if only a subset were localized.", "shape": [ "nao", "nmo" ], "title": "Localized Orbitals A" }, "localized_orbitals_b": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Localized beta-spin orbitals in the AO basis. All nmo orbitals are included, even if only a subset were localized.", "shape": [ "nao", "nmo" ], "title": "Localized Orbitals B" }, "localized_fock_a": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Alpha-spin Fock matrix in the localized molecular orbital basis. All nmo orbitals are included, even if only a subset were localized.", "shape": [ "nmo", "nmo" ], "title": "Localized Fock A" }, "localized_fock_b": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Beta-spin Fock matrix in the localized molecular orbital basis. All nmo orbitals are included, even if only a subset were localized.", "shape": [ "nmo", "nmo" ], "title": "Localized Fock B" }, "orbitals_a": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Index to the alpha-spin orbitals of the primary return.", "title": "Orbitals A" }, "orbitals_b": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Index to the beta-spin orbitals of the primary return.", "title": "Orbitals B" }, "density_a": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Index to the alpha-spin density of the primary return.", "title": "Density A" }, "density_b": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Index to the beta-spin density of the primary return.", "title": "Density B" }, "fock_a": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Index to the alpha-spin Fock matrix of the primary return.", "title": "Fock A" }, "fock_b": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Index to the beta-spin Fock matrix of the primary return.", "title": "Fock B" }, "eigenvalues_a": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Index to the alpha-spin orbital eigenvalues of the primary return.", "title": "Eigenvalues A" }, "eigenvalues_b": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Index to the beta-spin orbital eigenvalues of the primary return.", "title": "Eigenvalues B" }, "occupations_a": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Index to the alpha-spin orbital occupations of the primary return.", "title": "Occupations A" }, "occupations_b": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Index to the beta-spin orbital occupations of the primary return.", "title": "Occupations B" } }, "$defs": { "BasisCenter": { "additionalProperties": false, "description": "Data for a single atom/center in a basis set.", "properties": { "electron_shells": { "description": "Electronic shells for this center.", "items": { "$ref": "#/$defs/ElectronShell" }, "minItems": 1, "title": "Electron Shells", "type": "array", "uniqueItems": true }, "ecp_electrons": { "default": 0, "description": "Number of electrons replaced by ECP, MCP, or other field potentials.", "title": "Ecp Electrons", "type": "integer" }, "ecp_potentials": { "anyOf": [ { "items": { "$ref": "#/$defs/ECPPotential" }, "minItems": 1, "type": "array" }, { "type": "null" } ], "default": null, "description": "ECPs, MCPs, or other field potentials for this center.", "title": "Ecp Potentials", "uniqueItems": true } }, "required": [ "electron_shells" ], "title": "BasisCenter", "type": "object" }, "BasisSet": { "$schema": "http://json-schema.org/draft-04/schema#", "additionalProperties": false, "description": "A quantum chemistry basis description.", "properties": { "schema_name": { "const": "qcschema_basis_set", "default": "qcschema_basis_set", "description": "The QCSchema specification to which this model conforms.", "title": "Schema Name", "type": "string" }, "schema_version": { "const": 2, "default": 2, "description": "The version number of :attr:`~qcelemental.models.BasisSet.schema_name` to which this model conforms.", "title": "Schema Version", "type": "integer" }, "name": { "description": "The standard basis name if available (e.g., 'cc-pVDZ').", "title": "Name", "type": "string" }, "description": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Brief description of the basis set.", "title": "Description" }, "center_data": { "additionalProperties": { "$ref": "#/$defs/BasisCenter" }, "description": "Shared basis data for all atoms/centers in the parent molecule", "title": "Center Data", "type": "object" }, "atom_map": { "description": "Mapping of all atoms/centers in the parent molecule to centers in ``center_data``.", "items": { "type": "string" }, "title": "Atom Map", "type": "array" }, "nbf": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of basis functions. Use for convenience or as checksum", "title": "Nbf" } }, "required": [ "name", "center_data", "atom_map" ], "title": "BasisSet", "type": "object" }, "ECPPotential": { "additionalProperties": false, "description": "Information for a single ECP potential.", "properties": { "ecp_type": { "$ref": "#/$defs/ECPType" }, "angular_momentum": { "description": "Angular momentum for the potential as an array of integers.", "items": { "minimum": 0, "type": "integer" }, "minItems": 1, "title": "Angular Momentum", "type": "array", "uniqueItems": true }, "r_exponents": { "description": "Exponents of the 'r' term.", "items": { "type": "integer" }, "minItems": 1, "title": "R Exponents", "type": "array" }, "gaussian_exponents": { "description": "Exponents of the 'gaussian' term.", "items": { "anyOf": [ { "type": "number" }, { "type": "string" } ] }, "minItems": 1, "title": "Gaussian Exponents", "type": "array" }, "coefficients": { "description": "General contraction coefficients for the potential; individual list components will be the individual segment contraction coefficients.", "items": { "items": { "anyOf": [ { "type": "number" }, { "type": "string" } ] }, "type": "array" }, "minItems": 1, "title": "Coefficients", "type": "array" } }, "required": [ "ecp_type", "angular_momentum", "r_exponents", "gaussian_exponents", "coefficients" ], "title": "ECPPotential", "type": "object" }, "ECPType": { "description": "The type of the ECP potential.", "enum": [ "scalar", "spinorbit" ], "title": "ECPType", "type": "string" }, "ElectronShell": { "additionalProperties": false, "description": "Information for a single electronic shell.", "properties": { "angular_momentum": { "description": "Angular momentum for the shell as an array of integers.", "items": { "minimum": 0, "type": "integer" }, "minItems": 1, "title": "Angular Momentum", "type": "array", "uniqueItems": true }, "harmonic_type": { "$ref": "#/$defs/HarmonicType" }, "exponents": { "description": "Exponents for the contracted shell.", "items": { "anyOf": [ { "type": "number" }, { "type": "string" } ] }, "minItems": 1, "title": "Exponents", "type": "array" }, "coefficients": { "description": "General contraction coefficients for the shell; individual list components will be the individual segment contraction coefficients.", "items": { "items": { "anyOf": [ { "type": "number" }, { "type": "string" } ] }, "type": "array" }, "minItems": 1, "title": "Coefficients", "type": "array" } }, "required": [ "angular_momentum", "harmonic_type", "exponents", "coefficients" ], "title": "ElectronShell", "type": "object" }, "HarmonicType": { "description": "The angular momentum representation of a shell.", "enum": [ "spherical", "cartesian" ], "title": "HarmonicType", "type": "string" } }, "additionalProperties": false, "required": [ "basis", "restricted" ] }
- Fields:
h_core_a (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)h_core_b (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)h_effective_a (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)h_effective_b (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)localized_fock_a (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)localized_fock_b (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)localized_orbitals_a (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)localized_orbitals_b (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_coulomb_a (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_coulomb_b (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_density_a (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_density_b (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_eigenvalues_a (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_eigenvalues_b (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_exchange_a (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_exchange_b (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_fock_a (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_fock_b (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_occupations_a (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_occupations_b (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_orbitals_a (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)scf_orbitals_b (numpy.ndarray[tuple[int, ...], numpy.dtype[float]] | None)
- Validators:
_assert1d»scf_eigenvalues_a_assert1d»scf_eigenvalues_b_assert1d»scf_occupations_a_assert1d»scf_occupations_b_assert2d»h_core_a_assert2d»h_core_b_assert2d»h_effective_a_assert2d»h_effective_b_assert2d»scf_density_a_assert2d»scf_density_b_assert2d»scf_fock_a_assert2d»scf_fock_b_assert2d_nao_x»scf_orbitals_a_assert2d_nao_x»scf_orbitals_b_assert_exists»density_a_assert_exists»density_b_assert_exists»eigenvalues_a_assert_exists»eigenvalues_b_assert_exists»fock_a_assert_exists»fock_b_assert_exists»occupations_a_assert_exists»occupations_b_assert_exists»orbitals_a_assert_exists»orbitals_b
- field density_a: str | None = None
Index to the alpha-spin density of the primary return.
- Validated by:
_assert_exists
- field density_b: str | None = None
Index to the beta-spin density of the primary return.
- Validated by:
_assert_exists
- field eigenvalues_a: str | None = None
Index to the alpha-spin orbital eigenvalues of the primary return.
- Validated by:
_assert_exists
- field eigenvalues_b: str | None = None
Index to the beta-spin orbital eigenvalues of the primary return.
- Validated by:
_assert_exists
- field fock_a: str | None = None
Index to the alpha-spin Fock matrix of the primary return.
- Validated by:
_assert_exists
- field fock_b: str | None = None
Index to the beta-spin Fock matrix of the primary return.
- Validated by:
_assert_exists
- field h_core_a: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
Alpha-spin core (one-electron) Hamiltonian in the AO basis.
- Validated by:
_assert2d
- field h_core_b: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
Beta-spin core (one-electron) Hamiltonian in the AO basis.
- Validated by:
_assert2d
- field h_effective_a: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
Alpha-spin effective core (one-electron) Hamiltonian in the AO basis.
- Validated by:
_assert2d
- field h_effective_b: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
Beta-spin effective core (one-electron) Hamiltonian in the AO basis
- Validated by:
_assert2d
- field localized_fock_a: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
Alpha-spin Fock matrix in the localized molecular orbital basis. All nmo orbitals are included, even if only a subset were localized.
- field localized_fock_b: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
Beta-spin Fock matrix in the localized molecular orbital basis. All nmo orbitals are included, even if only a subset were localized.
- field localized_orbitals_a: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
Localized alpha-spin orbitals in the AO basis. All nmo orbitals are included, even if only a subset were localized.
- field localized_orbitals_b: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
Localized beta-spin orbitals in the AO basis. All nmo orbitals are included, even if only a subset were localized.
- field occupations_a: str | None = None
Index to the alpha-spin orbital occupations of the primary return.
- Validated by:
_assert_exists
- field occupations_b: str | None = None
Index to the beta-spin orbital occupations of the primary return.
- Validated by:
_assert_exists
- field orbitals_a: str | None = None
Index to the alpha-spin orbitals of the primary return.
- Validated by:
_assert_exists
- field orbitals_b: str | None = None
Index to the beta-spin orbitals of the primary return.
- Validated by:
_assert_exists
- field restricted: bool [Required]
If the computation was restricted or not (alpha == beta). If True, all beta quantities are skipped.
- field scf_coulomb_a: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF alpha-spin Coulomb matrix in the AO basis.
- field scf_coulomb_b: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF beta-spin Coulomb matrix in the AO basis.
- field scf_density_a: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF alpha-spin density matrix in the AO basis.
- Validated by:
_assert2d
- field scf_density_b: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF beta-spin density matrix in the AO basis.
- Validated by:
_assert2d
- field scf_eigenvalues_a: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF alpha-spin orbital eigenvalues.
- Validated by:
_assert1d
- field scf_eigenvalues_b: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF beta-spin orbital eigenvalues.
- Validated by:
_assert1d
- field scf_exchange_a: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF alpha-spin exchange matrix in the AO basis.
- field scf_exchange_b: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF beta-spin exchange matrix in the AO basis.
- field scf_fock_a: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF alpha-spin Fock matrix in the AO basis.
- Validated by:
_assert2d
- field scf_fock_b: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF beta-spin Fock matrix in the AO basis.
- Validated by:
_assert2d
- field scf_occupations_a: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF alpha-spin orbital occupations.
- Validated by:
_assert1d
- field scf_occupations_b: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF beta-spin orbital occupations.
- Validated by:
_assert1d
- field scf_orbitals_a: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF alpha-spin orbitals in the AO basis.
- Validated by:
_assert2d_nao_x
- field scf_orbitals_b: Annotated[ndarray[tuple[int, ...], dtype[float]], ValidatableArrayAnnotation] | None = None
SCF beta-spin orbitals in the AO basis.
- Validated by:
_assert2d_nao_x
- field schema_name: Literal['qcschema_wavefunction_properties'] = 'qcschema_wavefunction_properties'
The QCSchema specification to which this model conforms.
- convert_v(target_version, /)[source]
Convert to instance of particular QCSchema version.
- Parameters:
target_version (int)
- Return type:
qcelemental.models.v1.WavefunctionProperties | qcelemental.models.v2.WavefunctionProperties
- model_post_init(context, /)
This function is meant to behave like a BaseModel method to initialise private attributes.
It takes context as an argument since that’s what pydantic-core passes when calling it.
- Parameters:
self (BaseModel) – The BaseModel instance.
context (Any) – The context.
- Return type:
None