QCSchema
Note
QCManyBody import paths without QCSchema/Pydantic version specification (i.e.,
qcmanybody.models vs models.v1 and models.v2 and qcmanybody.computer vs. v1.computer and ``v2.computer)
are always pointing to v1 for continuity. This will be true until QCManyBody depends on QCElemental >=v0.70.0.
For technical constraints, these docs always reference v2 classes. See Docs v0.5.2 for QCSchema v1-based documentation.
Inputs
- class qcmanybody.models.v2.BsseEnum(value)[source]
-
Available basis-set superposition error (BSSE) treatments.
- abbr()[source]
- cp = 'cp'
- formal()[source]
- mbe = 'nocp'
- nocp = 'nocp'
- none = 'nocp'
- ssfc = 'cp'
- vmfc = 'vmfc'
- pydantic model qcmanybody.models.v2.ManyBodyInput[source]
Bases:
ProtoModelCombining the what and how (ManyBodySpecification) with the who (Molecule).
Show JSON schema
{ "title": "ManyBodyInput", "description": "Combining the what and how (ManyBodySpecification) with the who (Molecule).", "type": "object", "properties": { "schema_name": { "const": "qcschema_many_body_input", "default": "qcschema_many_body_input", "title": "Schema Name", "type": "string" }, "schema_version": { "const": 2, "default": 2, "description": "The version number of ``schema_name`` to which this model conforms.", "title": "Schema Version", "type": "integer" }, "provenance": { "$ref": "#/$defs/Provenance", "default": { "creator": "QCManyBody", "version": "0.1.dev1+g9f79fc39f", "routine": "qcmanybody.models.v2.many_body" } }, "id": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Id" }, "specification": { "$ref": "#/$defs/ManyBodySpecification", "description": "???" }, "molecule": { "$ref": "#/$defs/Molecule", "description": "Target molecule for many-body expansion (MBE) or interaction energy (IE) analysis." } }, "$defs": { "AtomicProtocols": { "additionalProperties": false, "description": "Protocols regarding the manipulation of computational result data.", "properties": { "schema_name": { "const": "qcschema_atomic_protocols", "default": "qcschema_atomic_protocols", "title": "Schema Name", "type": "string" }, "wavefunction": { "$ref": "#/$defs/WavefunctionProtocolEnum", "default": "none" }, "stdout": { "default": true, "description": "Primary output file to keep from the computation", "title": "Stdout", "type": "boolean" }, "error_correction": { "$ref": "#/$defs/ErrorCorrectionProtocol", "description": "Policies for error correction" }, "native_files": { "$ref": "#/$defs/NativeFilesProtocolEnum", "default": "none", "description": "Policies for keeping processed files from the computation" } }, "title": "AtomicProtocols", "type": "object" }, "AtomicSpecification": { "additionalProperties": false, "description": "Specification for a single point QC calculation", "properties": { "schema_name": { "const": "qcschema_atomic_specification", "default": "qcschema_atomic_specification", "title": "Schema Name", "type": "string" }, "keywords": { "additionalProperties": true, "default": {}, "description": "The program specific keywords to be used.", "title": "Keywords", "type": "object" }, "program": { "default": "", "description": "The program for which the Specification is intended.", "title": "Program", "type": "string" }, "driver": { "$ref": "#/$defs/DriverEnum" }, "model": { "$ref": "#/$defs/Model" }, "protocols": { "$ref": "#/$defs/AtomicProtocols", "default": {} }, "extras": { "additionalProperties": true, "default": {}, "description": "Additional information to bundle with the computation. Use for schema development and scratch space.", "title": "Extras", "type": "object" } }, "required": [ "driver", "model" ], "title": "AtomicSpecification", "type": "object" }, "BasisCenter": { "additionalProperties": false, "description": "Data for a single atom/center in a basis set.", "properties": { "electron_shells": { "description": "Electronic shells for this center.", "items": { "$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" }, "BsseEnum": { "description": "Available basis-set superposition error (BSSE) treatments.", "enum": [ "nocp", "cp", "vmfc", "cp", "nocp", "nocp" ], "title": "BsseEnum", "type": "string" }, "ClusterResultsProtocolEnum": { "description": "Which component results to preserve in a many body result; usually AtomicResults.", "enum": [ "all", "none" ], "title": "ClusterResultsProtocolEnum", "type": "string" }, "DriverEnum": { "description": "Allowed computation driver values.", "enum": [ "energy", "gradient", "hessian", "properties" ], "title": "DriverEnum", "type": "string" }, "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" }, "ErrorCorrectionProtocol": { "additionalProperties": false, "description": "Configuration for how QCEngine handles error correction\n\nWARNING: These protocols are currently experimental and only supported by NWChem tasks", "properties": { "default_policy": { "default": true, "description": "Whether to allow error corrections to be used if not directly specified in `policies`", "title": "Default Policy", "type": "boolean" }, "policies": { "anyOf": [ { "additionalProperties": { "type": "boolean" }, "type": "object" }, { "type": "null" } ], "default": null, "description": "Settings that define whether specific error corrections are allowed. Keys are the name of a known error and values are whether it is allowed to be used.", "title": "Policies" } }, "title": "ErrorCorrectionProtocol", "type": "object" }, "HarmonicType": { "description": "The angular momentum representation of a shell.", "enum": [ "spherical", "cartesian" ], "title": "HarmonicType", "type": "string" }, "Identifiers": { "additionalProperties": false, "description": "Canonical chemical identifiers", "properties": { "molecule_hash": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Molecule Hash" }, "molecular_formula": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Molecular Formula" }, "smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Smiles" }, "inchi": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Inchi" }, "inchikey": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Inchikey" }, "canonical_explicit_hydrogen_smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Canonical Explicit Hydrogen Smiles" }, "canonical_isomeric_explicit_hydrogen_mapped_smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Canonical Isomeric Explicit Hydrogen Mapped Smiles" }, "canonical_isomeric_explicit_hydrogen_smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Canonical Isomeric Explicit Hydrogen Smiles" }, "canonical_isomeric_smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Canonical Isomeric Smiles" }, "canonical_smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Canonical Smiles" }, "pubchem_cid": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "PubChem Compound ID", "title": "Pubchem Cid" }, "pubchem_sid": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "PubChem Substance ID", "title": "Pubchem Sid" }, "pubchem_conformerid": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "PubChem Conformer ID", "title": "Pubchem Conformerid" } }, "title": "Identifiers", "type": "object" }, "ManyBodyKeywords": { "additionalProperties": false, "description": "The many-body-specific keywords for user control.", "properties": { "schema_name": { "const": "qcschema_many_body_keywords", "default": "qcschema_many_body_keywords", "title": "Schema Name", "type": "string" }, "bsse_type": { "default": [ "cp" ], "description": "Requested BSSE treatments. First in list determines which interaction or total energy/gradient/Hessian returned.", "items": { "$ref": "#/$defs/BsseEnum" }, "title": "Bsse Type", "type": "array" }, "embedding_charges": { "anyOf": [ { "additionalProperties": { "items": { "type": "number" }, "type": "array" }, "type": "object" }, { "type": "null" } ], "default": null, "description": "Atom-centered point charges to be used on molecule fragments whose basis sets are not included in the computation. Keys: 1-based index of fragment. Values: list of atom charges for that fragment. At present, QCManyBody will only accept non-None values of this keyword if environment variable QCMANYBODY_EMBEDDING_CHARGES is set.", "shape": [ "nfr", "<varies: nat in ifr>" ], "title": "Embedding Charges" }, "return_total_data": { "anyOf": [ { "type": "boolean" }, { "type": "null" } ], "default": null, "description": "When True, returns the total data (energy/gradient/Hessian) of the system, otherwise returns interaction data. Default is False for energies, True for gradients and Hessians. Note that the calculation of counterpoise corrected total energies implies the calculation of the energies of monomers in the monomer basis, hence specifying ``return_total_data = True`` may carry out more computations than ``return_total_data = False``. For gradients and Hessians, ``return_total_data = False`` is rarely useful.", "title": "Return Total Data" }, "levels": { "anyOf": [ { "additionalProperties": { "type": "string" }, "type": "object" }, { "type": "null" } ], "default": null, "description": "Dictionary of different levels of theory for different levels of expansion. Note that the primary method_string is not used when this keyword is given. ``supersystem`` computes all higher order n-body effects up to the number of fragments; this higher-order correction uses the nocp basis, regardless of bsse_type. A method fills in for any lower unlisted nbody levels. Note that if both this and max_nbody are provided, they must be consistent. Examples: SUPERSYSTEM definition suspect* {1: 'ccsd(t)', 2: 'mp2', 'supersystem': 'scf'} * {2: 'ccsd(t)/cc-pvdz', 3: 'mp2'} * Now invalid: {1: 2, 2: 'ccsd(t)/cc-pvdz', 3: 'mp2'} ", "title": "Levels" }, "max_nbody": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "Maximum number of bodies to include in the many-body treatment. Possible: max_nbody <= nfragments. Default: max_nbody = nfragments.", "title": "Max Nbody" }, "supersystem_ie_only": { "anyOf": [ { "type": "boolean" }, { "type": "null" } ], "default": false, "description": "Target the supersystem total/interaction energy (IE) data over the many-body expansion (MBE) analysis, thereby omitting intermediate-body calculations. When False (default), compute each n-body level in the MBE up through ``max_nbody``. When True (only allowed for ``max_nbody = nfragments`` ), only compute enough for the overall interaction/total energy: max_nbody-body and 1-body. When True, properties ``INTERACTION {driver} THROUGH {max_nbody}-BODY`` will always be available; ``TOTAL {driver} THROUGH {max_nbody}-BODY`` will be available depending on ``return_total_data`` ; and ``{max_nbody}-BODY CONTRIBUTION TO {driver}`` won't be available (except for dimers). This keyword produces no savings for a two-fragment molecule. But for the interaction energy of a three-fragment molecule, for example, 2-body subsystems can be skipped with ``supersystem_ie_only=True``. Do not use with ``vmfc`` in ``bsse_type`` as it cannot produce savings.", "title": "Supersystem Ie Only" } }, "title": "ManyBodyKeywords", "type": "object" }, "ManyBodyProtocols": { "additionalProperties": false, "description": "Protocols regarding the manipulation of a ManyBody output data.", "properties": { "schema_name": { "const": "qcschema_many_body_protocols", "default": "qcschema_many_body_protocols", "title": "Schema Name", "type": "string" }, "cluster_results": { "$ref": "#/$defs/ClusterResultsProtocolEnum", "default": "none" } }, "title": "ManyBodyProtocols", "type": "object" }, "ManyBodySpecification": { "additionalProperties": false, "description": "Combining the what (ManyBodyKeywords) with the how (AtomicSpecification).", "properties": { "schema_name": { "const": "qcschema_many_body_specification", "default": "qcschema_many_body_specification", "title": "Schema Name", "type": "string" }, "keywords": { "$ref": "#/$defs/ManyBodyKeywords" }, "program": { "default": "", "description": "Many Body Expansion CMS code / QCEngine procedure with which to run the MB decomposition.", "title": "Program", "type": "string" }, "protocols": { "$ref": "#/$defs/ManyBodyProtocols", "default": {}, "description": "\n Protocols regarding the manipulation of a ManyBody output data.\n " }, "driver": { "$ref": "#/$defs/DriverEnum", "description": "The computation driver; i.e., energy, gradient, hessian." }, "specification": { "additionalProperties": { "$ref": "#/$defs/AtomicSpecification" }, "description": "??? TODO expand to cbs, fd", "title": "Specification", "type": "object" }, "extras": { "additionalProperties": true, "default": {}, "description": "Additional information to bundle with the computation. Use for schema development and scratch space.", "title": "Extras", "type": "object" } }, "required": [ "keywords", "driver", "specification" ], "title": "ManyBodySpecification", "type": "object" }, "Model": { "additionalProperties": true, "description": "The computational molecular sciences model to run.", "properties": { "method": { "description": "The quantum chemistry method to evaluate (e.g., B3LYP, PBE, ...). For MM, name of the force field.", "title": "Method", "type": "string" }, "basis": { "anyOf": [ { "type": "string" }, { "$ref": "#/$defs/BasisSet" }, { "type": "null" } ], "default": null, "description": "The quantum chemistry basis set to evaluate (e.g., 6-31g, cc-pVDZ, ...). Can be ``None`` for methods without basis sets. For molecular mechanics, name of the atom-typer.", "title": "Basis" } }, "required": [ "method" ], "title": "Model", "type": "object" }, "Molecule": { "$schema": "http://json-schema.org/draft-04/schema#", "additionalProperties": false, "description": "The physical Cartesian representation of the molecular system.\n\nA QCSchema representation of a Molecule. This model contains\ndata for symbols, geometry, connectivity, charges, fragmentation, etc while also supporting a wide array of I/O and manipulation capabilities.\n\nMolecule objects geometry, masses, and charges are truncated to 8, 6, and 4 decimal places respectively to assist with duplicate detection.\n\nNotes\n-----\nAll arrays are stored flat but must be reshapable into the dimensions in attribute ``shape``, with abbreviations as follows:\n\n * nat: number of atomic = calcinfo_natom\n * nfr: number of fragments\n * <varies>: irregular dimension not systematically reshapable", "properties": { "schema_name": { "const": "qcschema_molecule", "default": "qcschema_molecule", "description": "The QCSchema specification to which this model conforms.", "title": "Schema Name", "type": "string" }, "schema_version": { "const": 3, "default": 3, "description": "The version number of :attr:`~qcelemental.models.Molecule.schema_name` to which this model conforms.", "title": "Schema Version", "type": "integer" }, "validated": { "default": false, "description": "A boolean indicator (for speed purposes) that the input Molecule data has been previously checked for schema (data layout and type) and physics (e.g., non-overlapping atoms, feasible multiplicity) compliance. This should be False in most cases. A ``True`` setting should only ever be set by the constructor for this class itself or other trusted sources such as a Fractal Server or previously serialized Molecules.", "title": "Validated", "type": "boolean" }, "symbols": { "description": "The ordered array of atomic elemental symbols in title case. This field's index sets atomic order for all other per-atom fields like :attr:`~qcelemental.models.Molecule.real` and the first dimension of :attr:`~qcelemental.models.Molecule.geometry`. Ghost/virtual atoms must have an entry here in :attr:`~qcelemental.models.Molecule.symbols`; ghostedness is indicated through the :attr:`~qcelemental.models.Molecule.real` field.", "items": { "type": "number" }, "shape": [ "nat" ], "title": "Symbols", "type": "array" }, "geometry": { "description": "The ordered array for Cartesian XYZ atomic coordinates [a0]. Atom ordering is fixed; that is, a consumer who shuffles atoms must not reattach the input (pre-shuffling) molecule schema instance to any output (post-shuffling) per-atom results (e.g., gradient). Index of the first dimension matches the 0-indexed indices of all other per-atom settings like :attr:`~qcelemental.models.Molecule.symbols` and :attr:`~qcelemental.models.Molecule.real`.\nSerialized storage is always flat, (3*nat,), but QCSchema implementations will want to reshape it. QCElemental can also accept array-likes which can be mapped to (nat,3) such as a 1-D list of length 3*nat, or the serialized version of the array in (3*nat,) shape; all forms will be reshaped to (nat,3) for this attribute.", "items": { "type": "number" }, "shape": [ "nat", 3 ], "title": "Geometry", "type": "array", "units": "a0" }, "name": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Common or human-readable name to assign to this molecule. This field can be arbitrary; see :attr:`~qcelemental.models.Molecule.identifiers` for well-defined labels.", "title": "Name" }, "identifiers": { "anyOf": [ { "$ref": "#/$defs/Identifiers" }, { "type": "null" } ], "default": null, "description": "An optional dictionary of additional identifiers by which this molecule can be referenced, such as INCHI, canonical SMILES, etc. See the :class:`~qcelemental.models.results.Identifiers` model for more details." }, "comment": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Additional comments for this molecule. Intended for pure human/user consumption and clarity.", "title": "Comment" }, "molecular_charge": { "default": 0.0, "description": "The net electrostatic charge of the molecule.", "title": "Molecular Charge", "type": "number" }, "molecular_multiplicity": { "default": 1, "description": "The total multiplicity of the molecule.", "title": "Molecular Multiplicity", "type": "number" }, "masses": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The ordered array of atomic masses. Index order matches the 0-indexed indices of all other per-atom fields like :attr:`~qcelemental.models.Molecule.symbols` and :attr:`~qcelemental.models.Molecule.real`. If this is not provided, the mass of each atom is inferred from its most common isotope. If this is provided, it must be the same length as :attr:`~qcelemental.models.Molecule.symbols` but can accept ``None`` entries for standard masses to infer from the same index in the :attr:`~qcelemental.models.Molecule.symbols` field.", "shape": [ "nat" ], "title": "Masses", "units": "u" }, "real": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The ordered array indicating if each atom is real (``True``) or ghost/virtual (``False``). Index matches the 0-indexed indices of all other per-atom settings like :attr:`~qcelemental.models.Molecule.symbols` and the first dimension of :attr:`~qcelemental.models.Molecule.geometry`. If this is not provided, all atoms are assumed to be real (``True``). If this is provided, the reality or ghostedness of every atom must be specified.", "shape": [ "nat" ], "title": "Real" }, "atom_labels": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Additional per-atom labels as an array of strings. Typical use is in model conversions, such as Elemental <-> Molpro and not typically something which should be user assigned. See the :attr:`~qcelemental.models.Molecule.comment` field for general human-consumable text to affix to the molecule.", "shape": [ "nat" ], "title": "Atom Labels" }, "atomic_numbers": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "An optional ordered 1-D array-like object of atomic numbers of shape (nat,). Index matches the 0-indexed indices of all other per-atom settings like :attr:`~qcelemental.models.Molecule.symbols` and :attr:`~qcelemental.models.Molecule.real`. Values are inferred from the :attr:`~qcelemental.models.Molecule.symbols` list if not explicitly set. Ghostedness should be indicated through :attr:`~qcelemental.models.Molecule.real` field, not zeros here.", "shape": [ "nat" ], "title": "Atomic Numbers" }, "mass_numbers": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "An optional ordered 1-D array-like object of atomic *mass* numbers of shape (nat). Index matches the 0-indexed indices of all other per-atom settings like :attr:`~qcelemental.models.Molecule.symbols` and :attr:`~qcelemental.models.Molecule.real`. Values are inferred from the most common isotopes of the :attr:`~qcelemental.models.Molecule.symbols` list if not explicitly set. If single isotope not (yet) known for an atom, -1 is placeholder.", "shape": [ "nat" ], "title": "Mass Numbers" }, "connectivity": { "anyOf": [ { "items": { "maxItems": 3, "minItems": 3, "prefixItems": [ { "minimum": 0, "type": "integer" }, { "minimum": 0, "type": "integer" }, { "maximum": 5, "minimum": 0, "type": "number" } ], "type": "array" }, "minItems": 1, "type": "array" }, { "type": "null" } ], "default": null, "description": "A list of bonds within the molecule. Each entry is a tuple of ``(atom_index_A, atom_index_B, bond_order)`` where the ``atom_index`` matches the 0-indexed indices of all other per-atom settings like :attr:`~qcelemental.models.Molecule.symbols` and :attr:`~qcelemental.models.Molecule.real`. Bonds may be freely reordered and inverted.", "title": "Connectivity" }, "fragments": { "anyOf": [ { "items": { "items": { "type": "number" }, "type": "array" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "List of indices grouping atoms (0-indexed) into molecular fragments within the molecule. Each entry in the outer list is a new fragment; index matches the ordering in :attr:`~qcelemental.models.Molecule.fragment_charges` and :attr:`~qcelemental.models.Molecule.fragment_multiplicities`. Inner lists are 0-indexed atoms which compose the fragment; every atom must be in exactly one inner list. Noncontiguous fragments are allowed, though no QM program is known to support them. Fragment ordering is fixed; that is, a consumer who shuffles fragments must not reattach the input (pre-shuffling) molecule schema instance to any output (post-shuffling) per-fragment results (e.g., n-body energy arrays).", "shape": [ "nfr", "<varies>" ], "title": "Fragments" }, "fragment_charges": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The total charge of each fragment in the :attr:`~qcelemental.models.Molecule.fragments` list. The index of this list matches the 0-index indices of :attr:`~qcelemental.models.Molecule.fragments` list. Will be filled in based on a set of rules if not provided (and :attr:`~qcelemental.models.Molecule.fragments` are specified).", "shape": [ "nfr" ], "title": "Fragment Charges" }, "fragment_multiplicities": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The multiplicity of each fragment in the :attr:`~qcelemental.models.Molecule.fragments` list. The index of this list matches the 0-index indices of :attr:`~qcelemental.models.Molecule.fragments` list. Will be filled in based on a set of rules if not provided (and :attr:`~qcelemental.models.Molecule.fragments` are specified).", "shape": [ "nfr" ], "title": "Fragment Multiplicities" }, "fix_com": { "default": false, "description": "Whether translation of geometry is allowed (fix F) or disallowed (fix T).When False, QCElemental will pre-process the Molecule object to translate the center of mass to (0,0,0) in Euclidean coordinate space, resulting in a different :attr:`~qcelemental.models.Molecule.geometry` than the one provided. 'Fix' is used in the sense of 'specify': that is, `fix_com=True` signals that the origin in `geometry` is a deliberate part of the Molecule spec, whereas `fix_com=False` (default) allows that the origin is happenstance and may be adjusted. guidance: A consumer who translates the geometry must not reattach the input (pre-translation) molecule schema instance to any output (post-translation) origin-sensitive results (e.g., an ordinary energy when EFP present).", "title": "Fix Com", "type": "boolean" }, "fix_orientation": { "default": false, "description": "Whether rotation of geometry is allowed (fix F) or disallowed (fix T). When False, QCElemental will pre-process the Molecule object to orient via the intertial tensor, resulting in a different :attr:`~qcelemental.models.Molecule.geometry` than the one provided. 'Fix' is used in the sense of 'specify': that is, `fix_orientation=True` signals that the frame orientation in `geometry` is a deliberate part of the Molecule spec, whereas `fix_orientation=False` (default) allows that the frame is happenstance and may be adjusted. guidance: A consumer who rotates the geometry must not reattach the input (pre-rotation) molecule schema instance to any output (post-rotation) frame-sensitive results (e.g., molecular vibrations).", "title": "Fix Orientation", "type": "boolean" }, "fix_symmetry": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Maximal point group symmetry which :attr:`~qcelemental.models.Molecule.geometry` should be treated. Lowercase.", "title": "Fix Symmetry" }, "provenance": { "$ref": "#/$defs/Provenance", "description": "The provenance information about how this Molecule (and its attributes) were generated, provided, and manipulated." }, "id": { "anyOf": [ {}, { "type": "null" } ], "default": null, "description": "A unique identifier for this Molecule object. This field exists primarily for Databases (e.g. Fractal's Server) to track and lookup this specific object and should virtually never need to be manually set.", "title": "Id" }, "extras": { "additionalProperties": true, "default": {}, "description": "Additional information to bundle with the molecule. Use for schema development and scratch space.", "title": "Extras", "type": "object" } }, "required": [ "symbols", "geometry" ], "title": "Molecule", "type": "object" }, "NativeFilesProtocolEnum": { "description": "CMS program files to keep from a computation.", "enum": [ "all", "input", "none" ], "title": "NativeFilesProtocolEnum", "type": "string" }, "Provenance": { "$schema": "http://json-schema.org/draft-04/schema#", "additionalProperties": true, "description": "Provenance information.", "properties": { "creator": { "description": "The name of the program, library, or person who created the object.", "title": "Creator", "type": "string" }, "version": { "default": "", "description": "The version of the creator, blank otherwise. This should be sortable by the very broad `PEP 440 <https://www.python.org/dev/peps/pep-0440/>`_.", "title": "Version", "type": "string" }, "routine": { "default": "", "description": "The name of the routine or function within the creator, blank otherwise.", "title": "Routine", "type": "string" } }, "required": [ "creator" ], "title": "Provenance", "type": "object" }, "WavefunctionProtocolEnum": { "description": "Wavefunction to keep from a computation.", "enum": [ "all", "orbitals_and_eigenvalues", "occupations_and_eigenvalues", "return_results", "none" ], "title": "WavefunctionProtocolEnum", "type": "string" } }, "additionalProperties": false, "required": [ "specification", "molecule" ] }
- Fields:
- field id: Optional[str] = None
- field molecule: Molecule [Required]
Target molecule for many-body expansion (MBE) or interaction energy (IE) analysis.
- field provenance: Provenance = Provenance(creator='QCManyBody', version='0.1.dev1+g9f79fc39f', routine='qcmanybody.models.v2.many_body')
Provenance information.
- field schema_name: Literal['qcschema_many_body_input'] = 'qcschema_many_body_input'
- field schema_version: Literal[2] = 2
The version number of
schema_nameto which this model conforms.
- field specification: ManyBodySpecification [Required]
???
- convert_v(target_version, /) ManyBodyInput | ManyBodyInput[source]
Convert to instance of particular QCSchema version.
- Return type:
Union[ManyBodyInput,ManyBodyInput]- Parameters:
target_version (int)
- pydantic model qcmanybody.models.v2.ManyBodyKeywords[source]
Bases:
ProtoModelThe many-body-specific keywords for user control.
Show JSON schema
{ "title": "ManyBodyKeywords", "description": "The many-body-specific keywords for user control.", "type": "object", "properties": { "schema_name": { "const": "qcschema_many_body_keywords", "default": "qcschema_many_body_keywords", "title": "Schema Name", "type": "string" }, "bsse_type": { "default": [ "cp" ], "description": "Requested BSSE treatments. First in list determines which interaction or total energy/gradient/Hessian returned.", "items": { "$ref": "#/$defs/BsseEnum" }, "title": "Bsse Type", "type": "array" }, "embedding_charges": { "anyOf": [ { "additionalProperties": { "items": { "type": "number" }, "type": "array" }, "type": "object" }, { "type": "null" } ], "default": null, "description": "Atom-centered point charges to be used on molecule fragments whose basis sets are not included in the computation. Keys: 1-based index of fragment. Values: list of atom charges for that fragment. At present, QCManyBody will only accept non-None values of this keyword if environment variable QCMANYBODY_EMBEDDING_CHARGES is set.", "shape": [ "nfr", "<varies: nat in ifr>" ], "title": "Embedding Charges" }, "return_total_data": { "anyOf": [ { "type": "boolean" }, { "type": "null" } ], "default": null, "description": "When True, returns the total data (energy/gradient/Hessian) of the system, otherwise returns interaction data. Default is False for energies, True for gradients and Hessians. Note that the calculation of counterpoise corrected total energies implies the calculation of the energies of monomers in the monomer basis, hence specifying ``return_total_data = True`` may carry out more computations than ``return_total_data = False``. For gradients and Hessians, ``return_total_data = False`` is rarely useful.", "title": "Return Total Data" }, "levels": { "anyOf": [ { "additionalProperties": { "type": "string" }, "type": "object" }, { "type": "null" } ], "default": null, "description": "Dictionary of different levels of theory for different levels of expansion. Note that the primary method_string is not used when this keyword is given. ``supersystem`` computes all higher order n-body effects up to the number of fragments; this higher-order correction uses the nocp basis, regardless of bsse_type. A method fills in for any lower unlisted nbody levels. Note that if both this and max_nbody are provided, they must be consistent. Examples: SUPERSYSTEM definition suspect* {1: 'ccsd(t)', 2: 'mp2', 'supersystem': 'scf'} * {2: 'ccsd(t)/cc-pvdz', 3: 'mp2'} * Now invalid: {1: 2, 2: 'ccsd(t)/cc-pvdz', 3: 'mp2'} ", "title": "Levels" }, "max_nbody": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "Maximum number of bodies to include in the many-body treatment. Possible: max_nbody <= nfragments. Default: max_nbody = nfragments.", "title": "Max Nbody" }, "supersystem_ie_only": { "anyOf": [ { "type": "boolean" }, { "type": "null" } ], "default": false, "description": "Target the supersystem total/interaction energy (IE) data over the many-body expansion (MBE) analysis, thereby omitting intermediate-body calculations. When False (default), compute each n-body level in the MBE up through ``max_nbody``. When True (only allowed for ``max_nbody = nfragments`` ), only compute enough for the overall interaction/total energy: max_nbody-body and 1-body. When True, properties ``INTERACTION {driver} THROUGH {max_nbody}-BODY`` will always be available; ``TOTAL {driver} THROUGH {max_nbody}-BODY`` will be available depending on ``return_total_data`` ; and ``{max_nbody}-BODY CONTRIBUTION TO {driver}`` won't be available (except for dimers). This keyword produces no savings for a two-fragment molecule. But for the interaction energy of a three-fragment molecule, for example, 2-body subsystems can be skipped with ``supersystem_ie_only=True``. Do not use with ``vmfc`` in ``bsse_type`` as it cannot produce savings.", "title": "Supersystem Ie Only" } }, "$defs": { "BsseEnum": { "description": "Available basis-set superposition error (BSSE) treatments.", "enum": [ "nocp", "cp", "vmfc", "cp", "nocp", "nocp" ], "title": "BsseEnum", "type": "string" } }, "additionalProperties": false }
- Fields:
- Validators:
- field bsse_type: List[BsseEnum] = [BsseEnum.cp]
Requested BSSE treatments. First in list determines which interaction or total energy/gradient/Hessian returned.
- Validated by:
- field embedding_charges: Optional[Dict[int, List[float]]] = None
Atom-centered point charges to be used on molecule fragments whose basis sets are not included in the computation. Keys: 1-based index of fragment. Values: list of atom charges for that fragment. At present, QCManyBody will only accept non-None values of this keyword if environment variable QCMANYBODY_EMBEDDING_CHARGES is set.
- field levels: Optional[Dict[Union[int, Literal['supersystem']], str]] = None
Dictionary of different levels of theory for different levels of expansion. Note that the primary method_string is not used when this keyword is given.
supersystemcomputes all higher order n-body effects up to the number of fragments; this higher-order correction uses the nocp basis, regardless of bsse_type. A method fills in for any lower unlisted nbody levels. Note that if both this and max_nbody are provided, they must be consistent. Examples: SUPERSYSTEM definition suspect* {1: ‘ccsd(t)’, 2: ‘mp2’, ‘supersystem’: ‘scf’} * {2: ‘ccsd(t)/cc-pvdz’, 3: ‘mp2’} * Now invalid: {1: 2, 2: ‘ccsd(t)/cc-pvdz’, 3: ‘mp2’}
- field max_nbody: Optional[int] = None
Maximum number of bodies to include in the many-body treatment. Possible: max_nbody <= nfragments. Default: max_nbody = nfragments.
- field return_total_data: Optional[bool] = None
When True, returns the total data (energy/gradient/Hessian) of the system, otherwise returns interaction data. Default is False for energies, True for gradients and Hessians. Note that the calculation of counterpoise corrected total energies implies the calculation of the energies of monomers in the monomer basis, hence specifying
return_total_data = Truemay carry out more computations thanreturn_total_data = False. For gradients and Hessians,return_total_data = Falseis rarely useful.
- field schema_name: Literal['qcschema_many_body_keywords'] = 'qcschema_many_body_keywords'
- field supersystem_ie_only: Optional[bool] = False
Target the supersystem total/interaction energy (IE) data over the many-body expansion (MBE) analysis, thereby omitting intermediate-body calculations. When False (default), compute each n-body level in the MBE up through
max_nbody. When True (only allowed formax_nbody = nfragments), only compute enough for the overall interaction/total energy: max_nbody-body and 1-body. When True, propertiesINTERACTION {driver} THROUGH {max_nbody}-BODYwill always be available;TOTAL {driver} THROUGH {max_nbody}-BODYwill be available depending onreturn_total_data; and{max_nbody}-BODY CONTRIBUTION TO {driver}won’t be available (except for dimers). This keyword produces no savings for a two-fragment molecule. But for the interaction energy of a three-fragment molecule, for example, 2-body subsystems can be skipped withsupersystem_ie_only=True. Do not use withvmfcinbsse_typeas it cannot produce savings.
- pydantic model qcmanybody.models.v2.ManyBodyProtocols[source]
Bases:
ProtoModelProtocols regarding the manipulation of a ManyBody output data.
Show JSON schema
{ "title": "ManyBodyProtocols", "description": "Protocols regarding the manipulation of a ManyBody output data.", "type": "object", "properties": { "schema_name": { "const": "qcschema_many_body_protocols", "default": "qcschema_many_body_protocols", "title": "Schema Name", "type": "string" }, "cluster_results": { "$ref": "#/$defs/ClusterResultsProtocolEnum", "default": "none" } }, "$defs": { "ClusterResultsProtocolEnum": { "description": "Which component results to preserve in a many body result; usually AtomicResults.", "enum": [ "all", "none" ], "title": "ClusterResultsProtocolEnum", "type": "string" } }, "additionalProperties": false }
- Fields:
- field cluster_results: ClusterResultsProtocolEnum = ClusterResultsProtocolEnum.none
Which component results to preserve in a many body result; usually AtomicResults.
- field schema_name: Literal['qcschema_many_body_protocols'] = 'qcschema_many_body_protocols'
- convert_v(target_version, /) ManyBodyProtocols | ManyBodyProtocols[source]
Convert to instance of particular QCSchema version.
- Return type:
Union[ManyBodyProtocols,ManyBodyProtocols]- Parameters:
target_version (int)
- pydantic model qcmanybody.models.v2.ManyBodySpecification[source]
Bases:
ProtoModelCombining the what (ManyBodyKeywords) with the how (AtomicSpecification).
Show JSON schema
{ "title": "ManyBodySpecification", "description": "Combining the what (ManyBodyKeywords) with the how (AtomicSpecification).", "type": "object", "properties": { "schema_name": { "const": "qcschema_many_body_specification", "default": "qcschema_many_body_specification", "title": "Schema Name", "type": "string" }, "keywords": { "$ref": "#/$defs/ManyBodyKeywords" }, "program": { "default": "", "description": "Many Body Expansion CMS code / QCEngine procedure with which to run the MB decomposition.", "title": "Program", "type": "string" }, "protocols": { "$ref": "#/$defs/ManyBodyProtocols", "default": {}, "description": "\n Protocols regarding the manipulation of a ManyBody output data.\n " }, "driver": { "$ref": "#/$defs/DriverEnum", "description": "The computation driver; i.e., energy, gradient, hessian." }, "specification": { "additionalProperties": { "$ref": "#/$defs/AtomicSpecification" }, "description": "??? TODO expand to cbs, fd", "title": "Specification", "type": "object" }, "extras": { "additionalProperties": true, "default": {}, "description": "Additional information to bundle with the computation. Use for schema development and scratch space.", "title": "Extras", "type": "object" } }, "$defs": { "AtomicProtocols": { "additionalProperties": false, "description": "Protocols regarding the manipulation of computational result data.", "properties": { "schema_name": { "const": "qcschema_atomic_protocols", "default": "qcschema_atomic_protocols", "title": "Schema Name", "type": "string" }, "wavefunction": { "$ref": "#/$defs/WavefunctionProtocolEnum", "default": "none" }, "stdout": { "default": true, "description": "Primary output file to keep from the computation", "title": "Stdout", "type": "boolean" }, "error_correction": { "$ref": "#/$defs/ErrorCorrectionProtocol", "description": "Policies for error correction" }, "native_files": { "$ref": "#/$defs/NativeFilesProtocolEnum", "default": "none", "description": "Policies for keeping processed files from the computation" } }, "title": "AtomicProtocols", "type": "object" }, "AtomicSpecification": { "additionalProperties": false, "description": "Specification for a single point QC calculation", "properties": { "schema_name": { "const": "qcschema_atomic_specification", "default": "qcschema_atomic_specification", "title": "Schema Name", "type": "string" }, "keywords": { "additionalProperties": true, "default": {}, "description": "The program specific keywords to be used.", "title": "Keywords", "type": "object" }, "program": { "default": "", "description": "The program for which the Specification is intended.", "title": "Program", "type": "string" }, "driver": { "$ref": "#/$defs/DriverEnum" }, "model": { "$ref": "#/$defs/Model" }, "protocols": { "$ref": "#/$defs/AtomicProtocols", "default": {} }, "extras": { "additionalProperties": true, "default": {}, "description": "Additional information to bundle with the computation. Use for schema development and scratch space.", "title": "Extras", "type": "object" } }, "required": [ "driver", "model" ], "title": "AtomicSpecification", "type": "object" }, "BasisCenter": { "additionalProperties": false, "description": "Data for a single atom/center in a basis set.", "properties": { "electron_shells": { "description": "Electronic shells for this center.", "items": { "$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" }, "BsseEnum": { "description": "Available basis-set superposition error (BSSE) treatments.", "enum": [ "nocp", "cp", "vmfc", "cp", "nocp", "nocp" ], "title": "BsseEnum", "type": "string" }, "ClusterResultsProtocolEnum": { "description": "Which component results to preserve in a many body result; usually AtomicResults.", "enum": [ "all", "none" ], "title": "ClusterResultsProtocolEnum", "type": "string" }, "DriverEnum": { "description": "Allowed computation driver values.", "enum": [ "energy", "gradient", "hessian", "properties" ], "title": "DriverEnum", "type": "string" }, "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" }, "ErrorCorrectionProtocol": { "additionalProperties": false, "description": "Configuration for how QCEngine handles error correction\n\nWARNING: These protocols are currently experimental and only supported by NWChem tasks", "properties": { "default_policy": { "default": true, "description": "Whether to allow error corrections to be used if not directly specified in `policies`", "title": "Default Policy", "type": "boolean" }, "policies": { "anyOf": [ { "additionalProperties": { "type": "boolean" }, "type": "object" }, { "type": "null" } ], "default": null, "description": "Settings that define whether specific error corrections are allowed. Keys are the name of a known error and values are whether it is allowed to be used.", "title": "Policies" } }, "title": "ErrorCorrectionProtocol", "type": "object" }, "HarmonicType": { "description": "The angular momentum representation of a shell.", "enum": [ "spherical", "cartesian" ], "title": "HarmonicType", "type": "string" }, "ManyBodyKeywords": { "additionalProperties": false, "description": "The many-body-specific keywords for user control.", "properties": { "schema_name": { "const": "qcschema_many_body_keywords", "default": "qcschema_many_body_keywords", "title": "Schema Name", "type": "string" }, "bsse_type": { "default": [ "cp" ], "description": "Requested BSSE treatments. First in list determines which interaction or total energy/gradient/Hessian returned.", "items": { "$ref": "#/$defs/BsseEnum" }, "title": "Bsse Type", "type": "array" }, "embedding_charges": { "anyOf": [ { "additionalProperties": { "items": { "type": "number" }, "type": "array" }, "type": "object" }, { "type": "null" } ], "default": null, "description": "Atom-centered point charges to be used on molecule fragments whose basis sets are not included in the computation. Keys: 1-based index of fragment. Values: list of atom charges for that fragment. At present, QCManyBody will only accept non-None values of this keyword if environment variable QCMANYBODY_EMBEDDING_CHARGES is set.", "shape": [ "nfr", "<varies: nat in ifr>" ], "title": "Embedding Charges" }, "return_total_data": { "anyOf": [ { "type": "boolean" }, { "type": "null" } ], "default": null, "description": "When True, returns the total data (energy/gradient/Hessian) of the system, otherwise returns interaction data. Default is False for energies, True for gradients and Hessians. Note that the calculation of counterpoise corrected total energies implies the calculation of the energies of monomers in the monomer basis, hence specifying ``return_total_data = True`` may carry out more computations than ``return_total_data = False``. For gradients and Hessians, ``return_total_data = False`` is rarely useful.", "title": "Return Total Data" }, "levels": { "anyOf": [ { "additionalProperties": { "type": "string" }, "type": "object" }, { "type": "null" } ], "default": null, "description": "Dictionary of different levels of theory for different levels of expansion. Note that the primary method_string is not used when this keyword is given. ``supersystem`` computes all higher order n-body effects up to the number of fragments; this higher-order correction uses the nocp basis, regardless of bsse_type. A method fills in for any lower unlisted nbody levels. Note that if both this and max_nbody are provided, they must be consistent. Examples: SUPERSYSTEM definition suspect* {1: 'ccsd(t)', 2: 'mp2', 'supersystem': 'scf'} * {2: 'ccsd(t)/cc-pvdz', 3: 'mp2'} * Now invalid: {1: 2, 2: 'ccsd(t)/cc-pvdz', 3: 'mp2'} ", "title": "Levels" }, "max_nbody": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "Maximum number of bodies to include in the many-body treatment. Possible: max_nbody <= nfragments. Default: max_nbody = nfragments.", "title": "Max Nbody" }, "supersystem_ie_only": { "anyOf": [ { "type": "boolean" }, { "type": "null" } ], "default": false, "description": "Target the supersystem total/interaction energy (IE) data over the many-body expansion (MBE) analysis, thereby omitting intermediate-body calculations. When False (default), compute each n-body level in the MBE up through ``max_nbody``. When True (only allowed for ``max_nbody = nfragments`` ), only compute enough for the overall interaction/total energy: max_nbody-body and 1-body. When True, properties ``INTERACTION {driver} THROUGH {max_nbody}-BODY`` will always be available; ``TOTAL {driver} THROUGH {max_nbody}-BODY`` will be available depending on ``return_total_data`` ; and ``{max_nbody}-BODY CONTRIBUTION TO {driver}`` won't be available (except for dimers). This keyword produces no savings for a two-fragment molecule. But for the interaction energy of a three-fragment molecule, for example, 2-body subsystems can be skipped with ``supersystem_ie_only=True``. Do not use with ``vmfc`` in ``bsse_type`` as it cannot produce savings.", "title": "Supersystem Ie Only" } }, "title": "ManyBodyKeywords", "type": "object" }, "ManyBodyProtocols": { "additionalProperties": false, "description": "Protocols regarding the manipulation of a ManyBody output data.", "properties": { "schema_name": { "const": "qcschema_many_body_protocols", "default": "qcschema_many_body_protocols", "title": "Schema Name", "type": "string" }, "cluster_results": { "$ref": "#/$defs/ClusterResultsProtocolEnum", "default": "none" } }, "title": "ManyBodyProtocols", "type": "object" }, "Model": { "additionalProperties": true, "description": "The computational molecular sciences model to run.", "properties": { "method": { "description": "The quantum chemistry method to evaluate (e.g., B3LYP, PBE, ...). For MM, name of the force field.", "title": "Method", "type": "string" }, "basis": { "anyOf": [ { "type": "string" }, { "$ref": "#/$defs/BasisSet" }, { "type": "null" } ], "default": null, "description": "The quantum chemistry basis set to evaluate (e.g., 6-31g, cc-pVDZ, ...). Can be ``None`` for methods without basis sets. For molecular mechanics, name of the atom-typer.", "title": "Basis" } }, "required": [ "method" ], "title": "Model", "type": "object" }, "NativeFilesProtocolEnum": { "description": "CMS program files to keep from a computation.", "enum": [ "all", "input", "none" ], "title": "NativeFilesProtocolEnum", "type": "string" }, "WavefunctionProtocolEnum": { "description": "Wavefunction to keep from a computation.", "enum": [ "all", "orbitals_and_eigenvalues", "occupations_and_eigenvalues", "return_results", "none" ], "title": "WavefunctionProtocolEnum", "type": "string" } }, "additionalProperties": false, "required": [ "keywords", "driver", "specification" ] }
- Fields:
- Validators:
_check_procedure»program
- field driver: DriverEnum [Required]
The computation driver; i.e., energy, gradient, hessian.
- field extras: Dict[str, Any] = {}
Additional information to bundle with the computation. Use for schema development and scratch space.
- field keywords: ManyBodyKeywords [Required]
The many-body-specific keywords for user control.
- field program: str = ''
Many Body Expansion CMS code / QCEngine procedure with which to run the MB decomposition.
- Validated by:
_check_procedure
- field protocols: ManyBodyProtocols = ManyBodyProtocols(schema_name='qcschema_many_body_protocols', cluster_results=<ClusterResultsProtocolEnum.none: 'none'>)
Protocols regarding the manipulation of a ManyBody output data.
- field schema_name: Literal['qcschema_many_body_specification'] = 'qcschema_many_body_specification'
- field specification: Dict[str, AtomicSpecification] [Required]
??? TODO expand to cbs, fd
- Validated by:
- convert_v(target_version, /) ManyBodySpecification | ManyBodySpecification[source]
Convert to instance of particular QCSchema version.
- Return type:
Union[ManyBodySpecification,ManyBodySpecification]- Parameters:
target_version (int)
-
validator set_specification Dict[str, AtomicSpecification] »
qcmanybody.models.v2.ManyBodySpecification.specification[source] - Return type:
- Parameters:
v (Any)
Properties/Outputs
Note
The properties model is generated dynamically based on a constant
MAX_NBODY. To not overload the docs table, this is set to 5, which
covers full calculations on tetramers. In practice this isn’t a problem for
larger clusters because cp_corrected_total_energy_through_12_body, for
example, is allowed dynamically for a model instance. Nevertheless, to use a
larger ManyBodyKeywords.max_nbody, reset this value outside the interpreter.
python -c "import qcmanybody as qcmb;print(qcmb.models.v2.MAX_NBODY)"
#> 5
export QCMANYBODY_MAX_NBODY=9 # explicitly enumerates octamer properties
python -c "import qcmanybody as qcmb;print(qcmb.models.v2.MAX_NBODY)"
#> 9
- pydantic model qcmanybody.models.v2.ManyBodyProperties
Bases:
ProtoModelSkipDefaultsShow JSON schema
{ "title": "ManyBodyProperties", "type": "object", "properties": { "schema_name": { "const": "qcschema_many_body_properties", "default": "qcschema_many_body_properties", "title": "Schema Name", "type": "string" }, "calcinfo_nmc": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of model chemistries applied to n-body levels of the computation.", "title": "Calcinfo Nmc" }, "calcinfo_nfr": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of fragments in the molecule for the computation.", "title": "Calcinfo Nfr" }, "calcinfo_natom": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of atoms in the computation.", "title": "Calcinfo Natom" }, "calcinfo_nmbe": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of real/ghost molecule patterns for the computation.", "title": "Calcinfo Nmbe" }, "nuclear_repulsion_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The nuclear repulsion energy.", "title": "Nuclear Repulsion Energy" }, "return_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The interaction energy of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Always available. Identical to :attr:`~qcelemental.models.ManyBodyResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.energy` computations.", "title": "Return Energy", "units": "E_h" }, "return_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The interaction gradient of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Available when driver is g/h. Identical to :attr:`~qcelemental.models.ManyBodyResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.gradient` computations.", "shape": [ "nat", 3 ], "title": "Return Gradient", "units": "E_h/a0" }, "return_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The interaction Hessian of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Available when driver is h. Identical to :attr:`~qcelemental.models.ManyBodyResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.hessian` computations.", "shape": [ "natnatnat", "natnatnat" ], "title": "Return Hessian", "units": "E_h/a0^2" }, "cp_corrected_total_energy_through_1_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1.", "title": "Cp Corrected Total Energy Through 1 Body", "units": "E_h" }, "cp_corrected_total_energy_through_2_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2.", "title": "Cp Corrected Total Energy Through 2 Body", "units": "E_h" }, "cp_corrected_total_energy_through_3_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3.", "title": "Cp Corrected Total Energy Through 3 Body", "units": "E_h" }, "cp_corrected_total_energy_through_4_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4.", "title": "Cp Corrected Total Energy Through 4 Body", "units": "E_h" }, "cp_corrected_total_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Best available total energy with cp treatment: cp_corrected_total_energy_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T.", "title": "Cp Corrected Total Energy", "units": "E_h" }, "cp_corrected_interaction_energy_through_1_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.", "title": "Cp Corrected Interaction Energy Through 1 Body", "units": "E_h" }, "cp_corrected_interaction_energy_through_2_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.", "title": "Cp Corrected Interaction Energy Through 2 Body", "units": "E_h" }, "cp_corrected_interaction_energy_through_3_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.", "title": "Cp Corrected Interaction Energy Through 3 Body", "units": "E_h" }, "cp_corrected_interaction_energy_through_4_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.", "title": "Cp Corrected Interaction Energy Through 4 Body", "units": "E_h" }, "cp_corrected_interaction_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Best available interaction energy with cp treatment: cp_corrected_interaction_energy_through_{max_nbody}_body. Available when cp in bsse_type.", "title": "Cp Corrected Interaction Energy", "units": "E_h" }, "cp_corrected_2_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=2.", "title": "Cp Corrected 2 Body Contribution To Energy", "units": "E_h" }, "cp_corrected_3_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=3.", "title": "Cp Corrected 3 Body Contribution To Energy", "units": "E_h" }, "cp_corrected_4_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=4.", "title": "Cp Corrected 4 Body Contribution To Energy", "units": "E_h" }, "nocp_corrected_total_energy_through_1_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=1.", "title": "Nocp Corrected Total Energy Through 1 Body", "units": "E_h" }, "nocp_corrected_total_energy_through_2_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=2.", "title": "Nocp Corrected Total Energy Through 2 Body", "units": "E_h" }, "nocp_corrected_total_energy_through_3_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=3.", "title": "Nocp Corrected Total Energy Through 3 Body", "units": "E_h" }, "nocp_corrected_total_energy_through_4_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=4.", "title": "Nocp Corrected Total Energy Through 4 Body", "units": "E_h" }, "nocp_corrected_total_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Best available total energy without cp treatment: nocp_corrected_total_energy_through_{max_nbody}_body. Available when nocp in bsse_type.", "title": "Nocp Corrected Total Energy", "units": "E_h" }, "nocp_corrected_interaction_energy_through_1_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.", "title": "Nocp Corrected Interaction Energy Through 1 Body", "units": "E_h" }, "nocp_corrected_interaction_energy_through_2_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.", "title": "Nocp Corrected Interaction Energy Through 2 Body", "units": "E_h" }, "nocp_corrected_interaction_energy_through_3_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.", "title": "Nocp Corrected Interaction Energy Through 3 Body", "units": "E_h" }, "nocp_corrected_interaction_energy_through_4_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.", "title": "Nocp Corrected Interaction Energy Through 4 Body", "units": "E_h" }, "nocp_corrected_interaction_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Best available interaction energy without cp treatment: nocp_corrected_interaction_energy_through_{max_nbody}_body. Available when nocp in bsse_type.", "title": "Nocp Corrected Interaction Energy", "units": "E_h" }, "nocp_corrected_2_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2.", "title": "Nocp Corrected 2 Body Contribution To Energy", "units": "E_h" }, "nocp_corrected_3_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3.", "title": "Nocp Corrected 3 Body Contribution To Energy", "units": "E_h" }, "nocp_corrected_4_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4.", "title": "Nocp Corrected 4 Body Contribution To Energy", "units": "E_h" }, "vmfc_corrected_total_energy_through_1_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1.", "title": "Vmfc Corrected Total Energy Through 1 Body", "units": "E_h" }, "vmfc_corrected_total_energy_through_2_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2.", "title": "Vmfc Corrected Total Energy Through 2 Body", "units": "E_h" }, "vmfc_corrected_total_energy_through_3_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3.", "title": "Vmfc Corrected Total Energy Through 3 Body", "units": "E_h" }, "vmfc_corrected_total_energy_through_4_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4.", "title": "Vmfc Corrected Total Energy Through 4 Body", "units": "E_h" }, "vmfc_corrected_total_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Best available total energy with vmfc treatment: vmfc_corrected_total_energy_through_{max_nbody}_body. Available when vmfc in bsse_type.", "title": "Vmfc Corrected Total Energy", "units": "E_h" }, "vmfc_corrected_interaction_energy_through_1_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.", "title": "Vmfc Corrected Interaction Energy Through 1 Body", "units": "E_h" }, "vmfc_corrected_interaction_energy_through_2_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.", "title": "Vmfc Corrected Interaction Energy Through 2 Body", "units": "E_h" }, "vmfc_corrected_interaction_energy_through_3_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.", "title": "Vmfc Corrected Interaction Energy Through 3 Body", "units": "E_h" }, "vmfc_corrected_interaction_energy_through_4_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.", "title": "Vmfc Corrected Interaction Energy Through 4 Body", "units": "E_h" }, "vmfc_corrected_interaction_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Best available interaction energy with vmfc treatment: vmfc_corrected_interaction_energy_through_{max_nbody}_body. Available when vmfc in bsse_type.", "title": "Vmfc Corrected Interaction Energy", "units": "E_h" }, "vmfc_corrected_2_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2.", "title": "Vmfc Corrected 2 Body Contribution To Energy", "units": "E_h" }, "vmfc_corrected_3_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3.", "title": "Vmfc Corrected 3 Body Contribution To Energy", "units": "E_h" }, "vmfc_corrected_4_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4.", "title": "Vmfc Corrected 4 Body Contribution To Energy", "units": "E_h" }, "cp_corrected_total_gradient_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected Total Gradient Through 1 Body", "units": "E_h/a0" }, "cp_corrected_total_gradient_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected Total Gradient Through 2 Body", "units": "E_h/a0" }, "cp_corrected_total_gradient_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected Total Gradient Through 3 Body", "units": "E_h/a0" }, "cp_corrected_total_gradient_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected Total Gradient Through 4 Body", "units": "E_h/a0" }, "cp_corrected_total_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available total gradient with cp treatment: cp_corrected_total_gradient_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected Total Gradient", "units": "E_h/a0" }, "cp_corrected_interaction_gradient_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Cp Corrected Interaction Gradient Through 1 Body", "units": "E_h/a0" }, "cp_corrected_interaction_gradient_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Cp Corrected Interaction Gradient Through 2 Body", "units": "E_h/a0" }, "cp_corrected_interaction_gradient_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Cp Corrected Interaction Gradient Through 3 Body", "units": "E_h/a0" }, "cp_corrected_interaction_gradient_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Cp Corrected Interaction Gradient Through 4 Body", "units": "E_h/a0" }, "cp_corrected_interaction_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available interaction gradient with cp treatment: cp_corrected_interaction_gradient_through_{max_nbody}_body. Available when cp in bsse_type & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected Interaction Gradient", "units": "E_h/a0" }, "cp_corrected_2_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=2 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected 2 Body Contribution To Gradient", "units": "E_h/a0" }, "cp_corrected_3_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=3 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected 3 Body Contribution To Gradient", "units": "E_h/a0" }, "cp_corrected_4_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=4 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected 4 Body Contribution To Gradient", "units": "E_h/a0" }, "nocp_corrected_total_gradient_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=1 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Total Gradient Through 1 Body", "units": "E_h/a0" }, "nocp_corrected_total_gradient_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Total Gradient Through 2 Body", "units": "E_h/a0" }, "nocp_corrected_total_gradient_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Total Gradient Through 3 Body", "units": "E_h/a0" }, "nocp_corrected_total_gradient_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Total Gradient Through 4 Body", "units": "E_h/a0" }, "nocp_corrected_total_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available total gradient without cp treatment: nocp_corrected_total_gradient_through_{max_nbody}_body. Available when nocp in bsse_type & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Total Gradient", "units": "E_h/a0" }, "nocp_corrected_interaction_gradient_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Interaction Gradient Through 1 Body", "units": "E_h/a0" }, "nocp_corrected_interaction_gradient_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Interaction Gradient Through 2 Body", "units": "E_h/a0" }, "nocp_corrected_interaction_gradient_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Interaction Gradient Through 3 Body", "units": "E_h/a0" }, "nocp_corrected_interaction_gradient_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Interaction Gradient Through 4 Body", "units": "E_h/a0" }, "nocp_corrected_interaction_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available interaction gradient without cp treatment: nocp_corrected_interaction_gradient_through_{max_nbody}_body. Available when nocp in bsse_type & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Interaction Gradient", "units": "E_h/a0" }, "nocp_corrected_2_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected 2 Body Contribution To Gradient", "units": "E_h/a0" }, "nocp_corrected_3_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected 3 Body Contribution To Gradient", "units": "E_h/a0" }, "nocp_corrected_4_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected 4 Body Contribution To Gradient", "units": "E_h/a0" }, "vmfc_corrected_total_gradient_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Total Gradient Through 1 Body", "units": "E_h/a0" }, "vmfc_corrected_total_gradient_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Total Gradient Through 2 Body", "units": "E_h/a0" }, "vmfc_corrected_total_gradient_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Total Gradient Through 3 Body", "units": "E_h/a0" }, "vmfc_corrected_total_gradient_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Total Gradient Through 4 Body", "units": "E_h/a0" }, "vmfc_corrected_total_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available total gradient with vmfc treatment: vmfc_corrected_total_gradient_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Total Gradient", "units": "E_h/a0" }, "vmfc_corrected_interaction_gradient_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Interaction Gradient Through 1 Body", "units": "E_h/a0" }, "vmfc_corrected_interaction_gradient_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Interaction Gradient Through 2 Body", "units": "E_h/a0" }, "vmfc_corrected_interaction_gradient_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Interaction Gradient Through 3 Body", "units": "E_h/a0" }, "vmfc_corrected_interaction_gradient_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Interaction Gradient Through 4 Body", "units": "E_h/a0" }, "vmfc_corrected_interaction_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available interaction gradient with vmfc treatment: vmfc_corrected_interaction_gradient_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Interaction Gradient", "units": "E_h/a0" }, "vmfc_corrected_2_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected 2 Body Contribution To Gradient", "units": "E_h/a0" }, "vmfc_corrected_3_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected 3 Body Contribution To Gradient", "units": "E_h/a0" }, "vmfc_corrected_4_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected 4 Body Contribution To Gradient", "units": "E_h/a0" }, "cp_corrected_total_hessian_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Total Hessian Through 1 Body", "units": "E_h/a0^2" }, "cp_corrected_total_hessian_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Total Hessian Through 2 Body", "units": "E_h/a0^2" }, "cp_corrected_total_hessian_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Total Hessian Through 3 Body", "units": "E_h/a0^2" }, "cp_corrected_total_hessian_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Total Hessian Through 4 Body", "units": "E_h/a0^2" }, "cp_corrected_total_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available total Hessian with cp treatment: cp_corrected_total_hessian_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Total Hessian", "units": "E_h/a0^2" }, "cp_corrected_interaction_hessian_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Interaction Hessian Through 1 Body", "units": "E_h/a0^2" }, "cp_corrected_interaction_hessian_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Interaction Hessian Through 2 Body", "units": "E_h/a0^2" }, "cp_corrected_interaction_hessian_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Interaction Hessian Through 3 Body", "units": "E_h/a0^2" }, "cp_corrected_interaction_hessian_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Interaction Hessian Through 4 Body", "units": "E_h/a0^2" }, "cp_corrected_interaction_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available interaction Hessian with cp treatment: cp_corrected_interaction_hessian_through_{max_nbody}_body. Available when cp in bsse_type & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Interaction Hessian", "units": "E_h/a0^2" }, "cp_corrected_2_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=2 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected 2 Body Contribution To Hessian", "units": "E_h/a0^2" }, "cp_corrected_3_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=3 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected 3 Body Contribution To Hessian", "units": "E_h/a0^2" }, "cp_corrected_4_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=4 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected 4 Body Contribution To Hessian", "units": "E_h/a0^2" }, "nocp_corrected_total_hessian_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=1 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Total Hessian Through 1 Body", "units": "E_h/a0^2" }, "nocp_corrected_total_hessian_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Total Hessian Through 2 Body", "units": "E_h/a0^2" }, "nocp_corrected_total_hessian_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Total Hessian Through 3 Body", "units": "E_h/a0^2" }, "nocp_corrected_total_hessian_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Total Hessian Through 4 Body", "units": "E_h/a0^2" }, "nocp_corrected_total_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available total Hessian without cp treatment: nocp_corrected_total_hessian_through_{max_nbody}_body. Available when nocp in bsse_type & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Total Hessian", "units": "E_h/a0^2" }, "nocp_corrected_interaction_hessian_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Interaction Hessian Through 1 Body", "units": "E_h/a0^2" }, "nocp_corrected_interaction_hessian_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Interaction Hessian Through 2 Body", "units": "E_h/a0^2" }, "nocp_corrected_interaction_hessian_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Interaction Hessian Through 3 Body", "units": "E_h/a0^2" }, "nocp_corrected_interaction_hessian_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Interaction Hessian Through 4 Body", "units": "E_h/a0^2" }, "nocp_corrected_interaction_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available interaction Hessian without cp treatment: nocp_corrected_interaction_hessian_through_{max_nbody}_body. Available when nocp in bsse_type & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Interaction Hessian", "units": "E_h/a0^2" }, "nocp_corrected_2_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected 2 Body Contribution To Hessian", "units": "E_h/a0^2" }, "nocp_corrected_3_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected 3 Body Contribution To Hessian", "units": "E_h/a0^2" }, "nocp_corrected_4_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected 4 Body Contribution To Hessian", "units": "E_h/a0^2" }, "vmfc_corrected_total_hessian_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Total Hessian Through 1 Body", "units": "E_h/a0^2" }, "vmfc_corrected_total_hessian_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Total Hessian Through 2 Body", "units": "E_h/a0^2" }, "vmfc_corrected_total_hessian_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Total Hessian Through 3 Body", "units": "E_h/a0^2" }, "vmfc_corrected_total_hessian_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Total Hessian Through 4 Body", "units": "E_h/a0^2" }, "vmfc_corrected_total_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available total Hessian with vmfc treatment: vmfc_corrected_total_hessian_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Total Hessian", "units": "E_h/a0^2" }, "vmfc_corrected_interaction_hessian_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Interaction Hessian Through 1 Body", "units": "E_h/a0^2" }, "vmfc_corrected_interaction_hessian_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Interaction Hessian Through 2 Body", "units": "E_h/a0^2" }, "vmfc_corrected_interaction_hessian_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Interaction Hessian Through 3 Body", "units": "E_h/a0^2" }, "vmfc_corrected_interaction_hessian_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Interaction Hessian Through 4 Body", "units": "E_h/a0^2" }, "vmfc_corrected_interaction_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available interaction Hessian with vmfc treatment: vmfc_corrected_interaction_hessian_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Interaction Hessian", "units": "E_h/a0^2" }, "vmfc_corrected_2_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected 2 Body Contribution To Hessian", "units": "E_h/a0^2" }, "vmfc_corrected_3_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected 3 Body Contribution To Hessian", "units": "E_h/a0^2" }, "vmfc_corrected_4_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected 4 Body Contribution To Hessian", "units": "E_h/a0^2" } }, "additionalProperties": true }
- Fields:
cp_corrected_interaction_energy_through_1_body (float | None)cp_corrected_interaction_energy_through_2_body (float | None)cp_corrected_interaction_energy_through_3_body (float | None)cp_corrected_interaction_energy_through_4_body (float | None)nocp_corrected_interaction_energy_through_1_body (float | None)nocp_corrected_interaction_energy_through_2_body (float | None)nocp_corrected_interaction_energy_through_3_body (float | None)nocp_corrected_interaction_energy_through_4_body (float | None)vmfc_corrected_interaction_energy_through_1_body (float | None)vmfc_corrected_interaction_energy_through_2_body (float | None)vmfc_corrected_interaction_energy_through_3_body (float | None)vmfc_corrected_interaction_energy_through_4_body (float | None)
- Validators:
-
field calcinfo_natom:
Optional[int] = None The number of atoms in the computation.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field calcinfo_nfr:
Optional[int] = None The number of fragments in the molecule for the computation.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field calcinfo_nmbe:
Optional[int] = None The number of real/ghost molecule patterns for the computation.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field calcinfo_nmc:
Optional[int] = None The number of model chemistries applied to n-body levels of the computation.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_2_body_contribution_to_energy:
Optional[float] = None 2-body total data less (2-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=2.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_2_body_contribution_to_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 2-body total data less (2-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=2 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_2_body_contribution_to_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 2-body total data less (2-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=2 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_3_body_contribution_to_energy:
Optional[float] = None 3-body total data less (3-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=3.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_3_body_contribution_to_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 3-body total data less (3-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=3 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_3_body_contribution_to_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 3-body total data less (3-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=3 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_4_body_contribution_to_energy:
Optional[float] = None 4-body total data less (4-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=4.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_4_body_contribution_to_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 4-body total data less (4-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=4 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_4_body_contribution_to_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 4-body total data less (4-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=4 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_energy:
Optional[float] = None Best available interaction energy with cp treatment: cp_corrected_interaction_energy_through_{max_nbody}_body. Available when cp in bsse_type.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_energy_through_1_body:
Optional[float] = None 1-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_energy_through_2_body:
Optional[float] = None 2-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_energy_through_3_body:
Optional[float] = None 3-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_energy_through_4_body:
Optional[float] = None 4-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None Best available interaction gradient with cp treatment: cp_corrected_interaction_gradient_through_{max_nbody}_body. Available when cp in bsse_type & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_gradient_through_1_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 1-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_gradient_through_2_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 2-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_gradient_through_3_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 3-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_gradient_through_4_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 4-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None Best available interaction Hessian with cp treatment: cp_corrected_interaction_hessian_through_{max_nbody}_body. Available when cp in bsse_type & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_hessian_through_1_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 1-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_hessian_through_2_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 2-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_hessian_through_3_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 3-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_interaction_hessian_through_4_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 4-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_energy:
Optional[float] = None Best available total energy with cp treatment: cp_corrected_total_energy_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_energy_through_1_body:
Optional[float] = None MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_energy_through_2_body:
Optional[float] = None MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_energy_through_3_body:
Optional[float] = None MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_energy_through_4_body:
Optional[float] = None MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None Best available total gradient with cp treatment: cp_corrected_total_gradient_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_gradient_through_1_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_gradient_through_2_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_gradient_through_3_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_gradient_through_4_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None Best available total Hessian with cp treatment: cp_corrected_total_hessian_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_hessian_through_1_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_hessian_through_2_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_hessian_through_3_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field cp_corrected_total_hessian_through_4_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_2_body_contribution_to_energy:
Optional[float] = None 2-body total data less (2-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_2_body_contribution_to_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 2-body total data less (2-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_2_body_contribution_to_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 2-body total data less (2-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_3_body_contribution_to_energy:
Optional[float] = None 3-body total data less (3-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_3_body_contribution_to_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 3-body total data less (3-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_3_body_contribution_to_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 3-body total data less (3-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_4_body_contribution_to_energy:
Optional[float] = None 4-body total data less (4-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_4_body_contribution_to_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 4-body total data less (4-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_4_body_contribution_to_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 4-body total data less (4-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_energy:
Optional[float] = None Best available interaction energy without cp treatment: nocp_corrected_interaction_energy_through_{max_nbody}_body. Available when nocp in bsse_type.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_energy_through_1_body:
Optional[float] = None 1-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_energy_through_2_body:
Optional[float] = None 2-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_energy_through_3_body:
Optional[float] = None 3-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_energy_through_4_body:
Optional[float] = None 4-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None Best available interaction gradient without cp treatment: nocp_corrected_interaction_gradient_through_{max_nbody}_body. Available when nocp in bsse_type & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_gradient_through_1_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 1-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_gradient_through_2_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 2-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_gradient_through_3_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 3-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_gradient_through_4_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 4-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None Best available interaction Hessian without cp treatment: nocp_corrected_interaction_hessian_through_{max_nbody}_body. Available when nocp in bsse_type & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_hessian_through_1_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 1-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_hessian_through_2_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 2-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_hessian_through_3_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 3-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_interaction_hessian_through_4_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 4-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_energy:
Optional[float] = None Best available total energy without cp treatment: nocp_corrected_total_energy_through_{max_nbody}_body. Available when nocp in bsse_type.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_energy_through_1_body:
Optional[float] = None MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=1.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_energy_through_2_body:
Optional[float] = None MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=2.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_energy_through_3_body:
Optional[float] = None MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=3.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_energy_through_4_body:
Optional[float] = None MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=4.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None Best available total gradient without cp treatment: nocp_corrected_total_gradient_through_{max_nbody}_body. Available when nocp in bsse_type & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_gradient_through_1_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=1 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_gradient_through_2_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_gradient_through_3_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_gradient_through_4_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None Best available total Hessian without cp treatment: nocp_corrected_total_hessian_through_{max_nbody}_body. Available when nocp in bsse_type & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_hessian_through_1_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=1 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_hessian_through_2_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_hessian_through_3_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nocp_corrected_total_hessian_through_4_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field nuclear_repulsion_energy:
Optional[float] = None The nuclear repulsion energy.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field return_energy:
Optional[float] = None The interaction energy of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Always available. Identical to
return_resultfordriver=energycomputations.- Validated by:
_validate_arb_max_nbody_fieldnames
-
field return_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None The interaction gradient of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Available when driver is g/h. Identical to
return_resultfordriver=gradientcomputations.- Validated by:
_validate_arb_max_nbody_fieldnames
-
field return_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None The interaction Hessian of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Available when driver is h. Identical to
return_resultfordriver=hessiancomputations.- Validated by:
_validate_arb_max_nbody_fieldnames
-
field schema_name:
Literal['qcschema_many_body_properties'] = 'qcschema_many_body_properties' - Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_2_body_contribution_to_energy:
Optional[float] = None 2-body total data less (2-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_2_body_contribution_to_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 2-body total data less (2-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_2_body_contribution_to_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 2-body total data less (2-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_3_body_contribution_to_energy:
Optional[float] = None 3-body total data less (3-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_3_body_contribution_to_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 3-body total data less (3-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_3_body_contribution_to_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 3-body total data less (3-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_4_body_contribution_to_energy:
Optional[float] = None 4-body total data less (4-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_4_body_contribution_to_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 4-body total data less (4-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_4_body_contribution_to_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 4-body total data less (4-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_energy:
Optional[float] = None Best available interaction energy with vmfc treatment: vmfc_corrected_interaction_energy_through_{max_nbody}_body. Available when vmfc in bsse_type.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_energy_through_1_body:
Optional[float] = None 1-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_energy_through_2_body:
Optional[float] = None 2-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_energy_through_3_body:
Optional[float] = None 3-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_energy_through_4_body:
Optional[float] = None 4-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None Best available interaction gradient with vmfc treatment: vmfc_corrected_interaction_gradient_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_gradient_through_1_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 1-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_gradient_through_2_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 2-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_gradient_through_3_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 3-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_gradient_through_4_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 4-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None Best available interaction Hessian with vmfc treatment: vmfc_corrected_interaction_hessian_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_hessian_through_1_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 1-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_hessian_through_2_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 2-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_hessian_through_3_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 3-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_interaction_hessian_through_4_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None 4-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_energy:
Optional[float] = None Best available total energy with vmfc treatment: vmfc_corrected_total_energy_through_{max_nbody}_body. Available when vmfc in bsse_type.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_energy_through_1_body:
Optional[float] = None MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_energy_through_2_body:
Optional[float] = None MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_energy_through_3_body:
Optional[float] = None MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_energy_through_4_body:
Optional[float] = None MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_gradient:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None Best available total gradient with vmfc treatment: vmfc_corrected_total_gradient_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_gradient_through_1_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_gradient_through_2_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_gradient_through_3_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_gradient_through_4_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is g/h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_hessian:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None Best available total Hessian with vmfc treatment: vmfc_corrected_total_hessian_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_hessian_through_1_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_hessian_through_2_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_hessian_through_3_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
-
field vmfc_corrected_total_hessian_through_4_body:
Optional[Annotated[ndarray[tuple[int,...],dtype[float]]]] = None MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is h.
- Validated by:
_validate_arb_max_nbody_fieldnames
- classmethod to_qcvariables() Dict[str, str]
Form translation map between many-body results QCSchema and Psi4/QCDB terminologies.
- classmethod validator1(values)
- pydantic model qcmanybody.models.v2.ManyBodyResult[source]
Bases:
SuccessfulResultBaseShow JSON schema
{ "title": "ManyBodyResult", "type": "object", "properties": { "input_data": { "$ref": "#/$defs/ManyBodyInput" }, "success": { "const": true, "default": true, "description": "A boolean indicator that the operation succeeded or failed. Allows programmatic assessment of all results regardless of if they failed or succeeded by checking `result.success`.", "title": "Success", "type": "boolean" }, "stdout": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The primary logging output of the program, whether natively standard output or a file. Presence vs. absence (or null-ness?) configurable by protocol.", "title": "Stdout" }, "stderr": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The standard error of the program execution.", "title": "Stderr" }, "schema_name": { "const": "qcschema_many_body_result", "default": "qcschema_many_body_result", "title": "Schema Name", "type": "string" }, "schema_version": { "const": 2, "default": 2, "description": "The version number of ``schema_name`` to which this model conforms.", "title": "Schema Version", "type": "integer" }, "id": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The optional ID for the object.", "title": "Id" }, "extras": { "additionalProperties": true, "default": {}, "description": "Additional information to bundle with the object. Use for schema development and scratch space.", "title": "Extras", "type": "object" }, "provenance": { "$ref": "#/$defs/Provenance" }, "native_files": { "additionalProperties": true, "default": {}, "description": "DSL files.", "title": "Native Files", "type": "object" }, "molecule": { "$ref": "#/$defs/Molecule", "description": "The molecule in results fragmentation and frame. Since QCManyBody doesn't disrupt the mol, should be identical to input_data.molecule." }, "properties": { "$ref": "#/$defs/ManyBodyProperties", "description": "None" }, "cluster_properties": { "additionalProperties": { "$ref": "#/$defs/AtomicProperties" }, "description": "The key results for each subsystem species computed. Keys contain modelchem, real and ghost information (e.g., `'[\"(auto)\", [2], [1, 2, 3]]'`). Values are total e/g/H/property results. Array values, if present, are sized and shaped for the full supersystem.", "title": "Cluster Properties", "type": "object" }, "cluster_results": { "additionalProperties": { "$ref": "#/$defs/AtomicResult" }, "description": "Detailed results", "title": "Cluster Results", "type": "object" }, "return_result": { "anyOf": [ { "type": "number" }, { "items": { "type": "number" }, "type": "array" }, { "additionalProperties": true, "type": "object" } ], "description": "The primary return specified by the :attr:`~qcelemental.models.AtomicInput.driver` field. Scalar if energy; array if gradient or hessian; dictionary with property keys if properties.", "title": "Return Result" } }, "$defs": { "AtomicInput": { "$schema": "http://json-schema.org/draft-04/schema#", "additionalProperties": false, "description": "The MolSSI Quantum Chemistry Schema", "properties": { "id": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The optional ID for the computation.", "title": "Id" }, "schema_name": { "const": "qcschema_atomic_input", "default": "qcschema_atomic_input", "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 ``schema_name`` to which this model conforms.", "title": "Schema Version", "type": "integer" }, "molecule": { "$ref": "#/$defs/Molecule", "description": "The molecule to use in the computation." }, "specification": { "$ref": "#/$defs/AtomicSpecification", "description": "Additional fields specifying how to run the single-point computation." }, "provenance": { "$ref": "#/$defs/Provenance" } }, "required": [ "molecule", "specification" ], "title": "AtomicInput", "type": "object" }, "AtomicProperties": { "additionalProperties": false, "description": "Named properties of quantum chemistry computations following the MolSSI QCSchema.\n\nAll arrays are stored flat but must be reshapable into the dimensions in attribute ``shape``, with abbreviations as follows:\n\n* nao: number of atomic orbitals = :attr:`~qcelemental.models.AtomicProperties.calcinfo_nbasis`\n* nmo: number of molecular orbitals = :attr:`~qcelemental.models.AtomicProperties.calcinfo_nmo`", "properties": { "schema_name": { "const": "qcschema_atomic_properties", "default": "qcschema_atomic_properties", "description": "The QCSchema specification to which this model conforms.", "title": "Schema Name", "type": "string" }, "calcinfo_nbasis": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of basis functions for the computation.", "title": "Calcinfo Nbasis" }, "calcinfo_nmo": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of molecular orbitals for the computation.", "title": "Calcinfo Nmo" }, "calcinfo_nalpha": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of alpha electrons in the computation.", "title": "Calcinfo Nalpha" }, "calcinfo_nbeta": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of beta electrons in the computation.", "title": "Calcinfo Nbeta" }, "calcinfo_natom": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of atoms in the computation.", "title": "Calcinfo Natom" }, "nuclear_repulsion_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The nuclear repulsion energy.", "title": "Nuclear Repulsion Energy" }, "return_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The energy of the requested method, identical to :attr:`~qcelemental.models.AtomicResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.energy` computations.", "title": "Return Energy" }, "return_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The gradient of the requested method, identical to :attr:`~qcelemental.models.AtomicResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.gradient` computations.", "title": "Return Gradient", "units": "E_h/a0" }, "return_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The Hessian of the requested method, identical to :attr:`~qcelemental.models.AtomicResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.hessian` computations.", "title": "Return Hessian", "units": "E_h/a0^2" }, "scf_one_electron_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The one-electron (core Hamiltonian) energy contribution to the total SCF energy.", "title": "Scf One Electron Energy", "units": "E_h" }, "scf_two_electron_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The two-electron energy contribution to the total SCF energy.", "title": "Scf Two Electron Energy", "units": "E_h" }, "scf_vv10_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The VV10 functional energy contribution to the total SCF energy.", "title": "Scf Vv10 Energy", "units": "E_h" }, "scf_xc_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The functional (XC) energy contribution to the total SCF energy.", "title": "Scf Xc Energy", "units": "E_h" }, "scf_dispersion_correction_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The dispersion correction appended to an underlying functional when a DFT-D method is requested.", "title": "Scf Dispersion Correction Energy", "units": "E_h" }, "scf_dipole_moment": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The SCF X, Y, and Z dipole components", "title": "Scf Dipole Moment", "units": "e a0" }, "scf_quadrupole_moment": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The quadrupole components (redundant; 6 unique).", "shape": [ 3, 3 ], "title": "Scf Quadrupole Moment", "units": "e a0^2" }, "scf_total_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The total electronic energy of the SCF stage of the calculation.", "title": "Scf Total Energy", "units": "E_h" }, "scf_total_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The total electronic gradient of the SCF stage of the calculation.", "title": "Scf Total Gradient", "units": "E_h/a0" }, "scf_total_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The total electronic Hessian of the SCF stage of the calculation.", "title": "Scf Total Hessian", "units": "E_h/a0^2" }, "scf_iterations": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of SCF iterations taken before convergence.", "title": "Scf Iterations" }, "mp2_same_spin_correlation_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The portion of MP2 doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling.", "title": "Mp2 Same Spin Correlation Energy", "units": "E_h" }, "mp2_opposite_spin_correlation_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The portion of MP2 doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.", "title": "Mp2 Opposite Spin Correlation Energy", "units": "E_h" }, "mp2_singles_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The singles portion of the MP2 correlation energy. Zero except in ROHF.", "title": "Mp2 Singles Energy", "units": "E_h" }, "mp2_doubles_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The doubles portion of the MP2 correlation energy including same-spin and opposite-spin correlations.", "title": "Mp2 Doubles Energy", "units": "E_h" }, "mp2_correlation_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The MP2 correlation energy.", "title": "Mp2 Correlation Energy", "units": "E_h" }, "mp2_total_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The total MP2 energy (MP2 correlation energy + HF energy).", "title": "Mp2 Total Energy", "units": "E_h" }, "mp2_dipole_moment": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The MP2 X, Y, and Z dipole components.", "shape": [ 3 ], "title": "Mp2 Dipole Moment", "units": "e a0" }, "ccsd_same_spin_correlation_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The portion of CCSD doubles correlation energy from same-spin (i.e. triplet) correlations, without any user scaling.", "title": "Ccsd Same Spin Correlation Energy", "units": "E_h" }, "ccsd_opposite_spin_correlation_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The portion of CCSD doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.", "title": "Ccsd Opposite Spin Correlation Energy", "units": "E_h" }, "ccsd_singles_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The singles portion of the CCSD correlation energy. Zero except in ROHF.", "title": "Ccsd Singles Energy", "units": "E_h" }, "ccsd_doubles_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The doubles portion of the CCSD correlation energy including same-spin and opposite-spin correlations.", "title": "Ccsd Doubles Energy", "units": "E_h" }, "ccsd_correlation_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The CCSD correlation energy.", "title": "Ccsd Correlation Energy", "units": "E_h" }, "ccsd_total_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The total CCSD energy (CCSD correlation energy + HF energy).", "title": "Ccsd Total Energy", "units": "E_h" }, "ccsd_dipole_moment": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The CCSD X, Y, and Z dipole components.", "shape": [ 3 ], "title": "Ccsd Dipole Moment", "units": "e a0" }, "ccsd_iterations": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of CCSD iterations taken before convergence.", "title": "Ccsd Iterations" }, "ccsd_prt_pr_correlation_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The CCSD(T) correlation energy.", "title": "Ccsd Prt Pr Correlation Energy", "units": "E_h" }, "ccsd_prt_pr_total_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The total CCSD(T) energy (CCSD(T) correlation energy + HF energy).", "title": "Ccsd Prt Pr Total Energy", "units": "E_h" }, "ccsd_prt_pr_dipole_moment": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The CCSD(T) X, Y, and Z dipole components.", "shape": [ 3 ], "title": "Ccsd Prt Pr Dipole Moment", "units": "e a0" }, "ccsdt_correlation_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The CCSDT correlation energy.", "title": "Ccsdt Correlation Energy", "units": "E_h" }, "ccsdt_total_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The total CCSDT energy (CCSDT correlation energy + HF energy).", "title": "Ccsdt Total Energy", "units": "E_h" }, "ccsdt_dipole_moment": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The CCSDT X, Y, and Z dipole components.", "shape": [ 3 ], "title": "Ccsdt Dipole Moment", "units": "e a0" }, "ccsdt_iterations": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of CCSDT iterations taken before convergence.", "title": "Ccsdt Iterations" }, "ccsdtq_correlation_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The CCSDTQ correlation energy.", "title": "Ccsdtq Correlation Energy", "units": "E_h" }, "ccsdtq_total_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The total CCSDTQ energy (CCSDTQ correlation energy + HF energy).", "title": "Ccsdtq Total Energy", "units": "E_h" }, "ccsdtq_dipole_moment": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The CCSDTQ X, Y, and Z dipole components.", "shape": [ 3 ], "title": "Ccsdtq Dipole Moment", "units": "e a0" }, "ccsdtq_iterations": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of CCSDTQ iterations taken before convergence.", "title": "Ccsdtq Iterations" } }, "title": "AtomicProperties", "type": "object" }, "AtomicProtocols": { "additionalProperties": false, "description": "Protocols regarding the manipulation of computational result data.", "properties": { "schema_name": { "const": "qcschema_atomic_protocols", "default": "qcschema_atomic_protocols", "title": "Schema Name", "type": "string" }, "wavefunction": { "$ref": "#/$defs/WavefunctionProtocolEnum", "default": "none" }, "stdout": { "default": true, "description": "Primary output file to keep from the computation", "title": "Stdout", "type": "boolean" }, "error_correction": { "$ref": "#/$defs/ErrorCorrectionProtocol", "description": "Policies for error correction" }, "native_files": { "$ref": "#/$defs/NativeFilesProtocolEnum", "default": "none", "description": "Policies for keeping processed files from the computation" } }, "title": "AtomicProtocols", "type": "object" }, "AtomicResult": { "additionalProperties": false, "description": "Results from a CMS program execution.", "properties": { "schema_name": { "const": "qcschema_atomic_result", "default": "qcschema_atomic_result", "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.AtomicResult.schema_name` to which this model conforms.", "title": "Schema Version", "type": "integer" }, "id": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The optional ID for the computation.", "title": "Id" }, "input_data": { "$ref": "#/$defs/AtomicInput" }, "molecule": { "$ref": "#/$defs/Molecule", "description": "The molecule with frame and orientation of the results." }, "properties": { "$ref": "#/$defs/AtomicProperties", "description": "\n Named properties of quantum chemistry computations following the MolSSI QCSchema.\n\n All arrays are stored flat but must be reshapable into the dimensions in attribute ``shape``, with abbreviations as follows:\n\n * nao: number of atomic orbitals = :attr:`~qcelemental.models.AtomicProperties.calcinfo_nbasis`\n * nmo: number of molecular orbitals = :attr:`~qcelemental.models.AtomicProperties.calcinfo_nmo`\n " }, "wavefunction": { "anyOf": [ { "$ref": "#/$defs/WavefunctionProperties" }, { "type": "null" } ], "default": null, "description": "Wavefunction properties resulting from a computation.\n Matrix quantities are stored in column-major order. Presence and contents configurable by protocol." }, "return_result": { "anyOf": [ { "type": "number" }, { "items": { "type": "number" }, "type": "array" }, { "additionalProperties": true, "type": "object" } ], "description": "The primary return specified by the :attr:`~qcelemental.models.AtomicInput.driver` field. Scalar if energy; array if gradient or hessian; dictionary with property keys if properties.", "title": "Return Result" }, "stdout": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The primary logging output of the program, whether natively standard output or a file. Presence vs. absence (or null-ness?) configurable by protocol.", "title": "Stdout" }, "stderr": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "The standard error of the program execution.", "title": "Stderr" }, "native_files": { "additionalProperties": true, "default": {}, "description": "DSL files.", "title": "Native Files", "type": "object" }, "success": { "const": true, "default": true, "description": "The success of program execution. If False, other fields may be blank.", "title": "Success", "type": "boolean" }, "provenance": { "$ref": "#/$defs/Provenance" }, "extras": { "additionalProperties": true, "default": {}, "description": "Additional information to bundle with the computation. Use for schema development and scratch space.", "title": "Extras", "type": "object" } }, "required": [ "input_data", "molecule", "properties", "return_result", "provenance" ], "title": "AtomicResult", "type": "object" }, "AtomicSpecification": { "additionalProperties": false, "description": "Specification for a single point QC calculation", "properties": { "schema_name": { "const": "qcschema_atomic_specification", "default": "qcschema_atomic_specification", "title": "Schema Name", "type": "string" }, "keywords": { "additionalProperties": true, "default": {}, "description": "The program specific keywords to be used.", "title": "Keywords", "type": "object" }, "program": { "default": "", "description": "The program for which the Specification is intended.", "title": "Program", "type": "string" }, "driver": { "$ref": "#/$defs/DriverEnum" }, "model": { "$ref": "#/$defs/Model" }, "protocols": { "$ref": "#/$defs/AtomicProtocols", "default": {} }, "extras": { "additionalProperties": true, "default": {}, "description": "Additional information to bundle with the computation. Use for schema development and scratch space.", "title": "Extras", "type": "object" } }, "required": [ "driver", "model" ], "title": "AtomicSpecification", "type": "object" }, "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": "#/$defs/BasisCenter" }, "description": "Shared basis data for all atoms/centers in the parent molecule", "title": "Center Data", "type": "object" }, "atom_map": { "description": "Mapping of all atoms/centers in the parent molecule to centers in ``center_data``.", "items": { "type": "string" }, "title": "Atom Map", "type": "array" }, "nbf": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of basis functions. Use for convenience or as checksum", "title": "Nbf" } }, "required": [ "name", "center_data", "atom_map" ], "title": "BasisSet", "type": "object" }, "BsseEnum": { "description": "Available basis-set superposition error (BSSE) treatments.", "enum": [ "nocp", "cp", "vmfc", "cp", "nocp", "nocp" ], "title": "BsseEnum", "type": "string" }, "ClusterResultsProtocolEnum": { "description": "Which component results to preserve in a many body result; usually AtomicResults.", "enum": [ "all", "none" ], "title": "ClusterResultsProtocolEnum", "type": "string" }, "DriverEnum": { "description": "Allowed computation driver values.", "enum": [ "energy", "gradient", "hessian", "properties" ], "title": "DriverEnum", "type": "string" }, "ECPPotential": { "additionalProperties": false, "description": "Information for a single ECP potential.", "properties": { "ecp_type": { "$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" }, "ErrorCorrectionProtocol": { "additionalProperties": false, "description": "Configuration for how QCEngine handles error correction\n\nWARNING: These protocols are currently experimental and only supported by NWChem tasks", "properties": { "default_policy": { "default": true, "description": "Whether to allow error corrections to be used if not directly specified in `policies`", "title": "Default Policy", "type": "boolean" }, "policies": { "anyOf": [ { "additionalProperties": { "type": "boolean" }, "type": "object" }, { "type": "null" } ], "default": null, "description": "Settings that define whether specific error corrections are allowed. Keys are the name of a known error and values are whether it is allowed to be used.", "title": "Policies" } }, "title": "ErrorCorrectionProtocol", "type": "object" }, "HarmonicType": { "description": "The angular momentum representation of a shell.", "enum": [ "spherical", "cartesian" ], "title": "HarmonicType", "type": "string" }, "Identifiers": { "additionalProperties": false, "description": "Canonical chemical identifiers", "properties": { "molecule_hash": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Molecule Hash" }, "molecular_formula": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Molecular Formula" }, "smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Smiles" }, "inchi": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Inchi" }, "inchikey": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Inchikey" }, "canonical_explicit_hydrogen_smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Canonical Explicit Hydrogen Smiles" }, "canonical_isomeric_explicit_hydrogen_mapped_smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Canonical Isomeric Explicit Hydrogen Mapped Smiles" }, "canonical_isomeric_explicit_hydrogen_smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Canonical Isomeric Explicit Hydrogen Smiles" }, "canonical_isomeric_smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Canonical Isomeric Smiles" }, "canonical_smiles": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Canonical Smiles" }, "pubchem_cid": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "PubChem Compound ID", "title": "Pubchem Cid" }, "pubchem_sid": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "PubChem Substance ID", "title": "Pubchem Sid" }, "pubchem_conformerid": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "PubChem Conformer ID", "title": "Pubchem Conformerid" } }, "title": "Identifiers", "type": "object" }, "ManyBodyInput": { "additionalProperties": false, "description": "Combining the what and how (ManyBodySpecification) with the who (Molecule).", "properties": { "schema_name": { "const": "qcschema_many_body_input", "default": "qcschema_many_body_input", "title": "Schema Name", "type": "string" }, "schema_version": { "const": 2, "default": 2, "description": "The version number of ``schema_name`` to which this model conforms.", "title": "Schema Version", "type": "integer" }, "provenance": { "$ref": "#/$defs/Provenance", "default": { "creator": "QCManyBody", "version": "0.1.dev1+g9f79fc39f", "routine": "qcmanybody.models.v2.many_body" } }, "id": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Id" }, "specification": { "$ref": "#/$defs/ManyBodySpecification", "description": "???" }, "molecule": { "$ref": "#/$defs/Molecule", "description": "Target molecule for many-body expansion (MBE) or interaction energy (IE) analysis." } }, "required": [ "specification", "molecule" ], "title": "ManyBodyInput", "type": "object" }, "ManyBodyKeywords": { "additionalProperties": false, "description": "The many-body-specific keywords for user control.", "properties": { "schema_name": { "const": "qcschema_many_body_keywords", "default": "qcschema_many_body_keywords", "title": "Schema Name", "type": "string" }, "bsse_type": { "default": [ "cp" ], "description": "Requested BSSE treatments. First in list determines which interaction or total energy/gradient/Hessian returned.", "items": { "$ref": "#/$defs/BsseEnum" }, "title": "Bsse Type", "type": "array" }, "embedding_charges": { "anyOf": [ { "additionalProperties": { "items": { "type": "number" }, "type": "array" }, "type": "object" }, { "type": "null" } ], "default": null, "description": "Atom-centered point charges to be used on molecule fragments whose basis sets are not included in the computation. Keys: 1-based index of fragment. Values: list of atom charges for that fragment. At present, QCManyBody will only accept non-None values of this keyword if environment variable QCMANYBODY_EMBEDDING_CHARGES is set.", "shape": [ "nfr", "<varies: nat in ifr>" ], "title": "Embedding Charges" }, "return_total_data": { "anyOf": [ { "type": "boolean" }, { "type": "null" } ], "default": null, "description": "When True, returns the total data (energy/gradient/Hessian) of the system, otherwise returns interaction data. Default is False for energies, True for gradients and Hessians. Note that the calculation of counterpoise corrected total energies implies the calculation of the energies of monomers in the monomer basis, hence specifying ``return_total_data = True`` may carry out more computations than ``return_total_data = False``. For gradients and Hessians, ``return_total_data = False`` is rarely useful.", "title": "Return Total Data" }, "levels": { "anyOf": [ { "additionalProperties": { "type": "string" }, "type": "object" }, { "type": "null" } ], "default": null, "description": "Dictionary of different levels of theory for different levels of expansion. Note that the primary method_string is not used when this keyword is given. ``supersystem`` computes all higher order n-body effects up to the number of fragments; this higher-order correction uses the nocp basis, regardless of bsse_type. A method fills in for any lower unlisted nbody levels. Note that if both this and max_nbody are provided, they must be consistent. Examples: SUPERSYSTEM definition suspect* {1: 'ccsd(t)', 2: 'mp2', 'supersystem': 'scf'} * {2: 'ccsd(t)/cc-pvdz', 3: 'mp2'} * Now invalid: {1: 2, 2: 'ccsd(t)/cc-pvdz', 3: 'mp2'} ", "title": "Levels" }, "max_nbody": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "Maximum number of bodies to include in the many-body treatment. Possible: max_nbody <= nfragments. Default: max_nbody = nfragments.", "title": "Max Nbody" }, "supersystem_ie_only": { "anyOf": [ { "type": "boolean" }, { "type": "null" } ], "default": false, "description": "Target the supersystem total/interaction energy (IE) data over the many-body expansion (MBE) analysis, thereby omitting intermediate-body calculations. When False (default), compute each n-body level in the MBE up through ``max_nbody``. When True (only allowed for ``max_nbody = nfragments`` ), only compute enough for the overall interaction/total energy: max_nbody-body and 1-body. When True, properties ``INTERACTION {driver} THROUGH {max_nbody}-BODY`` will always be available; ``TOTAL {driver} THROUGH {max_nbody}-BODY`` will be available depending on ``return_total_data`` ; and ``{max_nbody}-BODY CONTRIBUTION TO {driver}`` won't be available (except for dimers). This keyword produces no savings for a two-fragment molecule. But for the interaction energy of a three-fragment molecule, for example, 2-body subsystems can be skipped with ``supersystem_ie_only=True``. Do not use with ``vmfc`` in ``bsse_type`` as it cannot produce savings.", "title": "Supersystem Ie Only" } }, "title": "ManyBodyKeywords", "type": "object" }, "ManyBodyProperties": { "additionalProperties": true, "properties": { "schema_name": { "const": "qcschema_many_body_properties", "default": "qcschema_many_body_properties", "title": "Schema Name", "type": "string" }, "calcinfo_nmc": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of model chemistries applied to n-body levels of the computation.", "title": "Calcinfo Nmc" }, "calcinfo_nfr": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of fragments in the molecule for the computation.", "title": "Calcinfo Nfr" }, "calcinfo_natom": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of atoms in the computation.", "title": "Calcinfo Natom" }, "calcinfo_nmbe": { "anyOf": [ { "type": "integer" }, { "type": "null" } ], "default": null, "description": "The number of real/ghost molecule patterns for the computation.", "title": "Calcinfo Nmbe" }, "nuclear_repulsion_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The nuclear repulsion energy.", "title": "Nuclear Repulsion Energy" }, "return_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "The interaction energy of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Always available. Identical to :attr:`~qcelemental.models.ManyBodyResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.energy` computations.", "title": "Return Energy", "units": "E_h" }, "return_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The interaction gradient of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Available when driver is g/h. Identical to :attr:`~qcelemental.models.ManyBodyResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.gradient` computations.", "shape": [ "nat", 3 ], "title": "Return Gradient", "units": "E_h/a0" }, "return_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The interaction Hessian of the requested method: IE or total (depending on return_total_data) with cp/nocp/vmfc treatment (dep. on first of bsse_type). Available when driver is h. Identical to :attr:`~qcelemental.models.ManyBodyResult.return_result` for :attr:`~qcelemental.models.AtomicInput.driver`\\ =\\ :attr:`~qcelemental.models.DriverEnum.hessian` computations.", "shape": [ "natnatnat", "natnatnat" ], "title": "Return Hessian", "units": "E_h/a0^2" }, "cp_corrected_total_energy_through_1_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1.", "title": "Cp Corrected Total Energy Through 1 Body", "units": "E_h" }, "cp_corrected_total_energy_through_2_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2.", "title": "Cp Corrected Total Energy Through 2 Body", "units": "E_h" }, "cp_corrected_total_energy_through_3_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3.", "title": "Cp Corrected Total Energy Through 3 Body", "units": "E_h" }, "cp_corrected_total_energy_through_4_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4.", "title": "Cp Corrected Total Energy Through 4 Body", "units": "E_h" }, "cp_corrected_total_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Best available total energy with cp treatment: cp_corrected_total_energy_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T.", "title": "Cp Corrected Total Energy", "units": "E_h" }, "cp_corrected_interaction_energy_through_1_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.", "title": "Cp Corrected Interaction Energy Through 1 Body", "units": "E_h" }, "cp_corrected_interaction_energy_through_2_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.", "title": "Cp Corrected Interaction Energy Through 2 Body", "units": "E_h" }, "cp_corrected_interaction_energy_through_3_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.", "title": "Cp Corrected Interaction Energy Through 3 Body", "units": "E_h" }, "cp_corrected_interaction_energy_through_4_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total energies with cp treatment. Available when when cp in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.", "title": "Cp Corrected Interaction Energy Through 4 Body", "units": "E_h" }, "cp_corrected_interaction_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Best available interaction energy with cp treatment: cp_corrected_interaction_energy_through_{max_nbody}_body. Available when cp in bsse_type.", "title": "Cp Corrected Interaction Energy", "units": "E_h" }, "cp_corrected_2_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=2.", "title": "Cp Corrected 2 Body Contribution To Energy", "units": "E_h" }, "cp_corrected_3_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=3.", "title": "Cp Corrected 3 Body Contribution To Energy", "units": "E_h" }, "cp_corrected_4_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body data for partial IE; inputs are total energies w/ cp treat. Available when cp in bsse_type & max_nbody>=4.", "title": "Cp Corrected 4 Body Contribution To Energy", "units": "E_h" }, "nocp_corrected_total_energy_through_1_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=1.", "title": "Nocp Corrected Total Energy Through 1 Body", "units": "E_h" }, "nocp_corrected_total_energy_through_2_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=2.", "title": "Nocp Corrected Total Energy Through 2 Body", "units": "E_h" }, "nocp_corrected_total_energy_through_3_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=3.", "title": "Nocp Corrected Total Energy Through 3 Body", "units": "E_h" }, "nocp_corrected_total_energy_through_4_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies without cp treatment. Available when nocp in bsse_type & max_nbody>=4.", "title": "Nocp Corrected Total Energy Through 4 Body", "units": "E_h" }, "nocp_corrected_total_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Best available total energy without cp treatment: nocp_corrected_total_energy_through_{max_nbody}_body. Available when nocp in bsse_type.", "title": "Nocp Corrected Total Energy", "units": "E_h" }, "nocp_corrected_interaction_energy_through_1_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.", "title": "Nocp Corrected Interaction Energy Through 1 Body", "units": "E_h" }, "nocp_corrected_interaction_energy_through_2_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.", "title": "Nocp Corrected Interaction Energy Through 2 Body", "units": "E_h" }, "nocp_corrected_interaction_energy_through_3_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.", "title": "Nocp Corrected Interaction Energy Through 3 Body", "units": "E_h" }, "nocp_corrected_interaction_energy_through_4_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total energies without cp treatment. Available when when nocp in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.", "title": "Nocp Corrected Interaction Energy Through 4 Body", "units": "E_h" }, "nocp_corrected_interaction_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Best available interaction energy without cp treatment: nocp_corrected_interaction_energy_through_{max_nbody}_body. Available when nocp in bsse_type.", "title": "Nocp Corrected Interaction Energy", "units": "E_h" }, "nocp_corrected_2_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2.", "title": "Nocp Corrected 2 Body Contribution To Energy", "units": "E_h" }, "nocp_corrected_3_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3.", "title": "Nocp Corrected 3 Body Contribution To Energy", "units": "E_h" }, "nocp_corrected_4_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body data for partial IE; inputs are total energies w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4.", "title": "Nocp Corrected 4 Body Contribution To Energy", "units": "E_h" }, "vmfc_corrected_total_energy_through_1_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1.", "title": "Vmfc Corrected Total Energy Through 1 Body", "units": "E_h" }, "vmfc_corrected_total_energy_through_2_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2.", "title": "Vmfc Corrected Total Energy Through 2 Body", "units": "E_h" }, "vmfc_corrected_total_energy_through_3_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3.", "title": "Vmfc Corrected Total Energy Through 3 Body", "units": "E_h" }, "vmfc_corrected_total_energy_through_4_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total energies with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4.", "title": "Vmfc Corrected Total Energy Through 4 Body", "units": "E_h" }, "vmfc_corrected_total_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Best available total energy with vmfc treatment: vmfc_corrected_total_energy_through_{max_nbody}_body. Available when vmfc in bsse_type.", "title": "Vmfc Corrected Total Energy", "units": "E_h" }, "vmfc_corrected_interaction_energy_through_1_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1. The 1-body quantity is zero by definition.", "title": "Vmfc Corrected Interaction Energy Through 1 Body", "units": "E_h" }, "vmfc_corrected_interaction_energy_through_2_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2. The 1-body quantity is zero by definition.", "title": "Vmfc Corrected Interaction Energy Through 2 Body", "units": "E_h" }, "vmfc_corrected_interaction_energy_through_3_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3. The 1-body quantity is zero by definition.", "title": "Vmfc Corrected Interaction Energy Through 3 Body", "units": "E_h" }, "vmfc_corrected_interaction_energy_through_4_body": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total energies w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4. The 1-body quantity is zero by definition.", "title": "Vmfc Corrected Interaction Energy Through 4 Body", "units": "E_h" }, "vmfc_corrected_interaction_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "Best available interaction energy with vmfc treatment: vmfc_corrected_interaction_energy_through_{max_nbody}_body. Available when vmfc in bsse_type.", "title": "Vmfc Corrected Interaction Energy", "units": "E_h" }, "vmfc_corrected_2_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2.", "title": "Vmfc Corrected 2 Body Contribution To Energy", "units": "E_h" }, "vmfc_corrected_3_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3.", "title": "Vmfc Corrected 3 Body Contribution To Energy", "units": "E_h" }, "vmfc_corrected_4_body_contribution_to_energy": { "anyOf": [ { "type": "number" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body total data for partial IE; inputs are total energies w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4.", "title": "Vmfc Corrected 4 Body Contribution To Energy", "units": "E_h" }, "cp_corrected_total_gradient_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected Total Gradient Through 1 Body", "units": "E_h/a0" }, "cp_corrected_total_gradient_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected Total Gradient Through 2 Body", "units": "E_h/a0" }, "cp_corrected_total_gradient_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected Total Gradient Through 3 Body", "units": "E_h/a0" }, "cp_corrected_total_gradient_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected Total Gradient Through 4 Body", "units": "E_h/a0" }, "cp_corrected_total_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available total gradient with cp treatment: cp_corrected_total_gradient_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected Total Gradient", "units": "E_h/a0" }, "cp_corrected_interaction_gradient_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Cp Corrected Interaction Gradient Through 1 Body", "units": "E_h/a0" }, "cp_corrected_interaction_gradient_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Cp Corrected Interaction Gradient Through 2 Body", "units": "E_h/a0" }, "cp_corrected_interaction_gradient_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Cp Corrected Interaction Gradient Through 3 Body", "units": "E_h/a0" }, "cp_corrected_interaction_gradient_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total gradients with cp treatment. Available when when cp in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Cp Corrected Interaction Gradient Through 4 Body", "units": "E_h/a0" }, "cp_corrected_interaction_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available interaction gradient with cp treatment: cp_corrected_interaction_gradient_through_{max_nbody}_body. Available when cp in bsse_type & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected Interaction Gradient", "units": "E_h/a0" }, "cp_corrected_2_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=2 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected 2 Body Contribution To Gradient", "units": "E_h/a0" }, "cp_corrected_3_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=3 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected 3 Body Contribution To Gradient", "units": "E_h/a0" }, "cp_corrected_4_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body data for partial IE; inputs are total gradients w/ cp treat. Available when cp in bsse_type & max_nbody>=4 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Cp Corrected 4 Body Contribution To Gradient", "units": "E_h/a0" }, "nocp_corrected_total_gradient_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=1 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Total Gradient Through 1 Body", "units": "E_h/a0" }, "nocp_corrected_total_gradient_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Total Gradient Through 2 Body", "units": "E_h/a0" }, "nocp_corrected_total_gradient_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Total Gradient Through 3 Body", "units": "E_h/a0" }, "nocp_corrected_total_gradient_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients without cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Total Gradient Through 4 Body", "units": "E_h/a0" }, "nocp_corrected_total_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available total gradient without cp treatment: nocp_corrected_total_gradient_through_{max_nbody}_body. Available when nocp in bsse_type & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Total Gradient", "units": "E_h/a0" }, "nocp_corrected_interaction_gradient_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Interaction Gradient Through 1 Body", "units": "E_h/a0" }, "nocp_corrected_interaction_gradient_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Interaction Gradient Through 2 Body", "units": "E_h/a0" }, "nocp_corrected_interaction_gradient_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Interaction Gradient Through 3 Body", "units": "E_h/a0" }, "nocp_corrected_interaction_gradient_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total gradients without cp treatment. Available when when nocp in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Interaction Gradient Through 4 Body", "units": "E_h/a0" }, "nocp_corrected_interaction_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available interaction gradient without cp treatment: nocp_corrected_interaction_gradient_through_{max_nbody}_body. Available when nocp in bsse_type & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected Interaction Gradient", "units": "E_h/a0" }, "nocp_corrected_2_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected 2 Body Contribution To Gradient", "units": "E_h/a0" }, "nocp_corrected_3_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected 3 Body Contribution To Gradient", "units": "E_h/a0" }, "nocp_corrected_4_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body data for partial IE; inputs are total gradients w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Nocp Corrected 4 Body Contribution To Gradient", "units": "E_h/a0" }, "vmfc_corrected_total_gradient_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Total Gradient Through 1 Body", "units": "E_h/a0" }, "vmfc_corrected_total_gradient_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Total Gradient Through 2 Body", "units": "E_h/a0" }, "vmfc_corrected_total_gradient_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Total Gradient Through 3 Body", "units": "E_h/a0" }, "vmfc_corrected_total_gradient_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total gradients with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Total Gradient Through 4 Body", "units": "E_h/a0" }, "vmfc_corrected_total_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available total gradient with vmfc treatment: vmfc_corrected_total_gradient_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Total Gradient", "units": "E_h/a0" }, "vmfc_corrected_interaction_gradient_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Interaction Gradient Through 1 Body", "units": "E_h/a0" }, "vmfc_corrected_interaction_gradient_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Interaction Gradient Through 2 Body", "units": "E_h/a0" }, "vmfc_corrected_interaction_gradient_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Interaction Gradient Through 3 Body", "units": "E_h/a0" }, "vmfc_corrected_interaction_gradient_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total gradients w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4 & driver is g/h. The 1-body quantity is zero by definition.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Interaction Gradient Through 4 Body", "units": "E_h/a0" }, "vmfc_corrected_interaction_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available interaction gradient with vmfc treatment: vmfc_corrected_interaction_gradient_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected Interaction Gradient", "units": "E_h/a0" }, "vmfc_corrected_2_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected 2 Body Contribution To Gradient", "units": "E_h/a0" }, "vmfc_corrected_3_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected 3 Body Contribution To Gradient", "units": "E_h/a0" }, "vmfc_corrected_4_body_contribution_to_gradient": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body total data for partial IE; inputs are total gradients w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is g/h.", "shape": [ "nat", 3 ], "title": "Vmfc Corrected 4 Body Contribution To Gradient", "units": "E_h/a0" }, "cp_corrected_total_hessian_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=1 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Total Hessian Through 1 Body", "units": "E_h/a0^2" }, "cp_corrected_total_hessian_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=2 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Total Hessian Through 2 Body", "units": "E_h/a0^2" }, "cp_corrected_total_hessian_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=3 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Total Hessian Through 3 Body", "units": "E_h/a0^2" }, "cp_corrected_total_hessian_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians w/ cp treatment. Available when cp in bsse_type & rtd=T & max_nbody>=4 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Total Hessian Through 4 Body", "units": "E_h/a0^2" }, "cp_corrected_total_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available total Hessian with cp treatment: cp_corrected_total_hessian_through_{max_nbody}_body. Available when cp in bsse_type & rtd=T & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Total Hessian", "units": "E_h/a0^2" }, "cp_corrected_interaction_hessian_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Interaction Hessian Through 1 Body", "units": "E_h/a0^2" }, "cp_corrected_interaction_hessian_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Interaction Hessian Through 2 Body", "units": "E_h/a0^2" }, "cp_corrected_interaction_hessian_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Interaction Hessian Through 3 Body", "units": "E_h/a0^2" }, "cp_corrected_interaction_hessian_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total Hessians with cp treatment. Available when when cp in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Interaction Hessian Through 4 Body", "units": "E_h/a0^2" }, "cp_corrected_interaction_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available interaction Hessian with cp treatment: cp_corrected_interaction_hessian_through_{max_nbody}_body. Available when cp in bsse_type & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected Interaction Hessian", "units": "E_h/a0^2" }, "cp_corrected_2_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=2 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected 2 Body Contribution To Hessian", "units": "E_h/a0^2" }, "cp_corrected_3_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=3 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected 3 Body Contribution To Hessian", "units": "E_h/a0^2" }, "cp_corrected_4_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body data for partial IE; inputs are total Hessians w/ cp treat. Available when cp in bsse_type & max_nbody>=4 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Cp Corrected 4 Body Contribution To Hessian", "units": "E_h/a0^2" }, "nocp_corrected_total_hessian_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=1 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Total Hessian Through 1 Body", "units": "E_h/a0^2" }, "nocp_corrected_total_hessian_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Total Hessian Through 2 Body", "units": "E_h/a0^2" }, "nocp_corrected_total_hessian_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Total Hessian Through 3 Body", "units": "E_h/a0^2" }, "nocp_corrected_total_hessian_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians without cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Total Hessian Through 4 Body", "units": "E_h/a0^2" }, "nocp_corrected_total_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available total Hessian without cp treatment: nocp_corrected_total_hessian_through_{max_nbody}_body. Available when nocp in bsse_type & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Total Hessian", "units": "E_h/a0^2" }, "nocp_corrected_interaction_hessian_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Interaction Hessian Through 1 Body", "units": "E_h/a0^2" }, "nocp_corrected_interaction_hessian_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Interaction Hessian Through 2 Body", "units": "E_h/a0^2" }, "nocp_corrected_interaction_hessian_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Interaction Hessian Through 3 Body", "units": "E_h/a0^2" }, "nocp_corrected_interaction_hessian_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total Hessians without cp treatment. Available when when nocp in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Interaction Hessian Through 4 Body", "units": "E_h/a0^2" }, "nocp_corrected_interaction_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available interaction Hessian without cp treatment: nocp_corrected_interaction_hessian_through_{max_nbody}_body. Available when nocp in bsse_type & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected Interaction Hessian", "units": "E_h/a0^2" }, "nocp_corrected_2_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=2 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected 2 Body Contribution To Hessian", "units": "E_h/a0^2" }, "nocp_corrected_3_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=3 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected 3 Body Contribution To Hessian", "units": "E_h/a0^2" }, "nocp_corrected_4_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body data for partial IE; inputs are total Hessians w/o cp treatment. Available when nocp in bsse_type & max_nbody>=4 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Nocp Corrected 4 Body Contribution To Hessian", "units": "E_h/a0^2" }, "vmfc_corrected_total_hessian_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 1-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=1 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Total Hessian Through 1 Body", "units": "E_h/a0^2" }, "vmfc_corrected_total_hessian_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 2-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Total Hessian Through 2 Body", "units": "E_h/a0^2" }, "vmfc_corrected_total_hessian_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 3-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Total Hessian Through 3 Body", "units": "E_h/a0^2" }, "vmfc_corrected_total_hessian_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "MBE sum of subsystems of 4-body or fewer (cumulative); summed are total Hessians with vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Total Hessian Through 4 Body", "units": "E_h/a0^2" }, "vmfc_corrected_total_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available total Hessian with vmfc treatment: vmfc_corrected_total_hessian_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Total Hessian", "units": "E_h/a0^2" }, "vmfc_corrected_interaction_hessian_through_1_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "1-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=1 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Interaction Hessian Through 1 Body", "units": "E_h/a0^2" }, "vmfc_corrected_interaction_hessian_through_2_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=2 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Interaction Hessian Through 2 Body", "units": "E_h/a0^2" }, "vmfc_corrected_interaction_hessian_through_3_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=3 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Interaction Hessian Through 3 Body", "units": "E_h/a0^2" }, "vmfc_corrected_interaction_hessian_through_4_body": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less 1-body total data for cumulative IE; inputs are total Hessians w/ vmfc treatment. Available when when vmfc in bsse_type & max_nbody>=4 & driver is h. The 1-body quantity is zero by definition.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Interaction Hessian Through 4 Body", "units": "E_h/a0^2" }, "vmfc_corrected_interaction_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Best available interaction Hessian with vmfc treatment: vmfc_corrected_interaction_hessian_through_{max_nbody}_body. Available when vmfc in bsse_type & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected Interaction Hessian", "units": "E_h/a0^2" }, "vmfc_corrected_2_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "2-body total data less (2-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=2 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected 2 Body Contribution To Hessian", "units": "E_h/a0^2" }, "vmfc_corrected_3_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "3-body total data less (3-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=3 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected 3 Body Contribution To Hessian", "units": "E_h/a0^2" }, "vmfc_corrected_4_body_contribution_to_hessian": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "4-body total data less (4-1)-body total data for partial IE; inputs are total Hessians w/ vmfc treatment. Available when vmfc in bsse_type & max_nbody>=4 & driver is h.", "shape": [ "natnatnat", "natnatnat" ], "title": "Vmfc Corrected 4 Body Contribution To Hessian", "units": "E_h/a0^2" } }, "title": "ManyBodyProperties", "type": "object" }, "ManyBodyProtocols": { "additionalProperties": false, "description": "Protocols regarding the manipulation of a ManyBody output data.", "properties": { "schema_name": { "const": "qcschema_many_body_protocols", "default": "qcschema_many_body_protocols", "title": "Schema Name", "type": "string" }, "cluster_results": { "$ref": "#/$defs/ClusterResultsProtocolEnum", "default": "none" } }, "title": "ManyBodyProtocols", "type": "object" }, "ManyBodySpecification": { "additionalProperties": false, "description": "Combining the what (ManyBodyKeywords) with the how (AtomicSpecification).", "properties": { "schema_name": { "const": "qcschema_many_body_specification", "default": "qcschema_many_body_specification", "title": "Schema Name", "type": "string" }, "keywords": { "$ref": "#/$defs/ManyBodyKeywords" }, "program": { "default": "", "description": "Many Body Expansion CMS code / QCEngine procedure with which to run the MB decomposition.", "title": "Program", "type": "string" }, "protocols": { "$ref": "#/$defs/ManyBodyProtocols", "default": {}, "description": "\n Protocols regarding the manipulation of a ManyBody output data.\n " }, "driver": { "$ref": "#/$defs/DriverEnum", "description": "The computation driver; i.e., energy, gradient, hessian." }, "specification": { "additionalProperties": { "$ref": "#/$defs/AtomicSpecification" }, "description": "??? TODO expand to cbs, fd", "title": "Specification", "type": "object" }, "extras": { "additionalProperties": true, "default": {}, "description": "Additional information to bundle with the computation. Use for schema development and scratch space.", "title": "Extras", "type": "object" } }, "required": [ "keywords", "driver", "specification" ], "title": "ManyBodySpecification", "type": "object" }, "Model": { "additionalProperties": true, "description": "The computational molecular sciences model to run.", "properties": { "method": { "description": "The quantum chemistry method to evaluate (e.g., B3LYP, PBE, ...). For MM, name of the force field.", "title": "Method", "type": "string" }, "basis": { "anyOf": [ { "type": "string" }, { "$ref": "#/$defs/BasisSet" }, { "type": "null" } ], "default": null, "description": "The quantum chemistry basis set to evaluate (e.g., 6-31g, cc-pVDZ, ...). Can be ``None`` for methods without basis sets. For molecular mechanics, name of the atom-typer.", "title": "Basis" } }, "required": [ "method" ], "title": "Model", "type": "object" }, "Molecule": { "$schema": "http://json-schema.org/draft-04/schema#", "additionalProperties": false, "description": "The physical Cartesian representation of the molecular system.\n\nA QCSchema representation of a Molecule. This model contains\ndata for symbols, geometry, connectivity, charges, fragmentation, etc while also supporting a wide array of I/O and manipulation capabilities.\n\nMolecule objects geometry, masses, and charges are truncated to 8, 6, and 4 decimal places respectively to assist with duplicate detection.\n\nNotes\n-----\nAll arrays are stored flat but must be reshapable into the dimensions in attribute ``shape``, with abbreviations as follows:\n\n * nat: number of atomic = calcinfo_natom\n * nfr: number of fragments\n * <varies>: irregular dimension not systematically reshapable", "properties": { "schema_name": { "const": "qcschema_molecule", "default": "qcschema_molecule", "description": "The QCSchema specification to which this model conforms.", "title": "Schema Name", "type": "string" }, "schema_version": { "const": 3, "default": 3, "description": "The version number of :attr:`~qcelemental.models.Molecule.schema_name` to which this model conforms.", "title": "Schema Version", "type": "integer" }, "validated": { "default": false, "description": "A boolean indicator (for speed purposes) that the input Molecule data has been previously checked for schema (data layout and type) and physics (e.g., non-overlapping atoms, feasible multiplicity) compliance. This should be False in most cases. A ``True`` setting should only ever be set by the constructor for this class itself or other trusted sources such as a Fractal Server or previously serialized Molecules.", "title": "Validated", "type": "boolean" }, "symbols": { "description": "The ordered array of atomic elemental symbols in title case. This field's index sets atomic order for all other per-atom fields like :attr:`~qcelemental.models.Molecule.real` and the first dimension of :attr:`~qcelemental.models.Molecule.geometry`. Ghost/virtual atoms must have an entry here in :attr:`~qcelemental.models.Molecule.symbols`; ghostedness is indicated through the :attr:`~qcelemental.models.Molecule.real` field.", "items": { "type": "number" }, "shape": [ "nat" ], "title": "Symbols", "type": "array" }, "geometry": { "description": "The ordered array for Cartesian XYZ atomic coordinates [a0]. Atom ordering is fixed; that is, a consumer who shuffles atoms must not reattach the input (pre-shuffling) molecule schema instance to any output (post-shuffling) per-atom results (e.g., gradient). Index of the first dimension matches the 0-indexed indices of all other per-atom settings like :attr:`~qcelemental.models.Molecule.symbols` and :attr:`~qcelemental.models.Molecule.real`.\nSerialized storage is always flat, (3*nat,), but QCSchema implementations will want to reshape it. QCElemental can also accept array-likes which can be mapped to (nat,3) such as a 1-D list of length 3*nat, or the serialized version of the array in (3*nat,) shape; all forms will be reshaped to (nat,3) for this attribute.", "items": { "type": "number" }, "shape": [ "nat", 3 ], "title": "Geometry", "type": "array", "units": "a0" }, "name": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Common or human-readable name to assign to this molecule. This field can be arbitrary; see :attr:`~qcelemental.models.Molecule.identifiers` for well-defined labels.", "title": "Name" }, "identifiers": { "anyOf": [ { "$ref": "#/$defs/Identifiers" }, { "type": "null" } ], "default": null, "description": "An optional dictionary of additional identifiers by which this molecule can be referenced, such as INCHI, canonical SMILES, etc. See the :class:`~qcelemental.models.results.Identifiers` model for more details." }, "comment": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Additional comments for this molecule. Intended for pure human/user consumption and clarity.", "title": "Comment" }, "molecular_charge": { "default": 0.0, "description": "The net electrostatic charge of the molecule.", "title": "Molecular Charge", "type": "number" }, "molecular_multiplicity": { "default": 1, "description": "The total multiplicity of the molecule.", "title": "Molecular Multiplicity", "type": "number" }, "masses": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The ordered array of atomic masses. Index order matches the 0-indexed indices of all other per-atom fields like :attr:`~qcelemental.models.Molecule.symbols` and :attr:`~qcelemental.models.Molecule.real`. If this is not provided, the mass of each atom is inferred from its most common isotope. If this is provided, it must be the same length as :attr:`~qcelemental.models.Molecule.symbols` but can accept ``None`` entries for standard masses to infer from the same index in the :attr:`~qcelemental.models.Molecule.symbols` field.", "shape": [ "nat" ], "title": "Masses", "units": "u" }, "real": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The ordered array indicating if each atom is real (``True``) or ghost/virtual (``False``). Index matches the 0-indexed indices of all other per-atom settings like :attr:`~qcelemental.models.Molecule.symbols` and the first dimension of :attr:`~qcelemental.models.Molecule.geometry`. If this is not provided, all atoms are assumed to be real (``True``). If this is provided, the reality or ghostedness of every atom must be specified.", "shape": [ "nat" ], "title": "Real" }, "atom_labels": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "Additional per-atom labels as an array of strings. Typical use is in model conversions, such as Elemental <-> Molpro and not typically something which should be user assigned. See the :attr:`~qcelemental.models.Molecule.comment` field for general human-consumable text to affix to the molecule.", "shape": [ "nat" ], "title": "Atom Labels" }, "atomic_numbers": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "An optional ordered 1-D array-like object of atomic numbers of shape (nat,). Index matches the 0-indexed indices of all other per-atom settings like :attr:`~qcelemental.models.Molecule.symbols` and :attr:`~qcelemental.models.Molecule.real`. Values are inferred from the :attr:`~qcelemental.models.Molecule.symbols` list if not explicitly set. Ghostedness should be indicated through :attr:`~qcelemental.models.Molecule.real` field, not zeros here.", "shape": [ "nat" ], "title": "Atomic Numbers" }, "mass_numbers": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "An optional ordered 1-D array-like object of atomic *mass* numbers of shape (nat). Index matches the 0-indexed indices of all other per-atom settings like :attr:`~qcelemental.models.Molecule.symbols` and :attr:`~qcelemental.models.Molecule.real`. Values are inferred from the most common isotopes of the :attr:`~qcelemental.models.Molecule.symbols` list if not explicitly set. If single isotope not (yet) known for an atom, -1 is placeholder.", "shape": [ "nat" ], "title": "Mass Numbers" }, "connectivity": { "anyOf": [ { "items": { "maxItems": 3, "minItems": 3, "prefixItems": [ { "minimum": 0, "type": "integer" }, { "minimum": 0, "type": "integer" }, { "maximum": 5, "minimum": 0, "type": "number" } ], "type": "array" }, "minItems": 1, "type": "array" }, { "type": "null" } ], "default": null, "description": "A list of bonds within the molecule. Each entry is a tuple of ``(atom_index_A, atom_index_B, bond_order)`` where the ``atom_index`` matches the 0-indexed indices of all other per-atom settings like :attr:`~qcelemental.models.Molecule.symbols` and :attr:`~qcelemental.models.Molecule.real`. Bonds may be freely reordered and inverted.", "title": "Connectivity" }, "fragments": { "anyOf": [ { "items": { "items": { "type": "number" }, "type": "array" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "List of indices grouping atoms (0-indexed) into molecular fragments within the molecule. Each entry in the outer list is a new fragment; index matches the ordering in :attr:`~qcelemental.models.Molecule.fragment_charges` and :attr:`~qcelemental.models.Molecule.fragment_multiplicities`. Inner lists are 0-indexed atoms which compose the fragment; every atom must be in exactly one inner list. Noncontiguous fragments are allowed, though no QM program is known to support them. Fragment ordering is fixed; that is, a consumer who shuffles fragments must not reattach the input (pre-shuffling) molecule schema instance to any output (post-shuffling) per-fragment results (e.g., n-body energy arrays).", "shape": [ "nfr", "<varies>" ], "title": "Fragments" }, "fragment_charges": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The total charge of each fragment in the :attr:`~qcelemental.models.Molecule.fragments` list. The index of this list matches the 0-index indices of :attr:`~qcelemental.models.Molecule.fragments` list. Will be filled in based on a set of rules if not provided (and :attr:`~qcelemental.models.Molecule.fragments` are specified).", "shape": [ "nfr" ], "title": "Fragment Charges" }, "fragment_multiplicities": { "anyOf": [ { "items": { "type": "number" }, "type": "array" }, { "type": "null" } ], "default": null, "description": "The multiplicity of each fragment in the :attr:`~qcelemental.models.Molecule.fragments` list. The index of this list matches the 0-index indices of :attr:`~qcelemental.models.Molecule.fragments` list. Will be filled in based on a set of rules if not provided (and :attr:`~qcelemental.models.Molecule.fragments` are specified).", "shape": [ "nfr" ], "title": "Fragment Multiplicities" }, "fix_com": { "default": false, "description": "Whether translation of geometry is allowed (fix F) or disallowed (fix T).When False, QCElemental will pre-process the Molecule object to translate the center of mass to (0,0,0) in Euclidean coordinate space, resulting in a different :attr:`~qcelemental.models.Molecule.geometry` than the one provided. 'Fix' is used in the sense of 'specify': that is, `fix_com=True` signals that the origin in `geometry` is a deliberate part of the Molecule spec, whereas `fix_com=False` (default) allows that the origin is happenstance and may be adjusted. guidance: A consumer who translates the geometry must not reattach the input (pre-translation) molecule schema instance to any output (post-translation) origin-sensitive results (e.g., an ordinary energy when EFP present).", "title": "Fix Com", "type": "boolean" }, "fix_orientation": { "default": false, "description": "Whether rotation of geometry is allowed (fix F) or disallowed (fix T). When False, QCElemental will pre-process the Molecule object to orient via the intertial tensor, resulting in a different :attr:`~qcelemental.models.Molecule.geometry` than the one provided. 'Fix' is used in the sense of 'specify': that is, `fix_orientation=True` signals that the frame orientation in `geometry` is a deliberate part of the Molecule spec, whereas `fix_orientation=False` (default) allows that the frame is happenstance and may be adjusted. guidance: A consumer who rotates the geometry must not reattach the input (pre-rotation) molecule schema instance to any output (post-rotation) frame-sensitive results (e.g., molecular vibrations).", "title": "Fix Orientation", "type": "boolean" }, "fix_symmetry": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "description": "Maximal point group symmetry which :attr:`~qcelemental.models.Molecule.geometry` should be treated. Lowercase.", "title": "Fix Symmetry" }, "provenance": { "$ref": "#/$defs/Provenance", "description": "The provenance information about how this Molecule (and its attributes) were generated, provided, and manipulated." }, "id": { "anyOf": [ {}, { "type": "null" } ], "default": null, "description": "A unique identifier for this Molecule object. This field exists primarily for Databases (e.g. Fractal's Server) to track and lookup this specific object and should virtually never need to be manually set.", "title": "Id" }, "extras": { "additionalProperties": true, "default": {}, "description": "Additional information to bundle with the molecule. Use for schema development and scratch space.", "title": "Extras", "type": "object" } }, "required": [ "symbols", "geometry" ], "title": "Molecule", "type": "object" }, "NativeFilesProtocolEnum": { "description": "CMS program files to keep from a computation.", "enum": [ "all", "input", "none" ], "title": "NativeFilesProtocolEnum", "type": "string" }, "Provenance": { "$schema": "http://json-schema.org/draft-04/schema#", "additionalProperties": true, "description": "Provenance information.", "properties": { "creator": { "description": "The name of the program, library, or person who created the object.", "title": "Creator", "type": "string" }, "version": { "default": "", "description": "The version of the creator, blank otherwise. This should be sortable by the very broad `PEP 440 <https://www.python.org/dev/peps/pep-0440/>`_.", "title": "Version", "type": "string" }, "routine": { "default": "", "description": "The name of the routine or function within the creator, blank otherwise.", "title": "Routine", "type": "string" } }, "required": [ "creator" ], "title": "Provenance", "type": "object" }, "WavefunctionProperties": { "additionalProperties": false, "description": "Wavefunction properties resulting from a computation.\nMatrix quantities are stored in column-major order. Presence and contents configurable by protocol.", "properties": { "schema_name": { "const": "qcschema_wavefunction_properties", "default": "qcschema_wavefunction_properties", "description": "The QCSchema specification to which this model conforms.", "title": "Schema Name", "type": "string" }, "basis": { "$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" } }, "required": [ "basis", "restricted" ], "title": "WavefunctionProperties", "type": "object" }, "WavefunctionProtocolEnum": { "description": "Wavefunction to keep from a computation.", "enum": [ "all", "orbitals_and_eigenvalues", "occupations_and_eigenvalues", "return_results", "none" ], "title": "WavefunctionProtocolEnum", "type": "string" } }, "additionalProperties": false, "required": [ "input_data", "provenance", "molecule", "properties", "cluster_properties", "cluster_results", "return_result" ] }
- Fields:
- Validators:
_cluster_results»cluster_results
- field cluster_properties: Dict[str, AtomicProperties] [Required]
The key results for each subsystem species computed. Keys contain modelchem, real and ghost information (e.g., ‘[“(auto)”, [2], [1, 2, 3]]’). Values are total e/g/H/property results. Array values, if present, are sized and shaped for the full supersystem.
- field cluster_results: Dict[str, AtomicResult] [Required]
Detailed results
- Validated by:
_cluster_results
- field extras: Dict[str, Any] = {}
Additional information to bundle with the object. Use for schema development and scratch space.
- field id: Optional[str] = None
The optional ID for the object.
- field input_data: ManyBodyInput [Required]
- field molecule: Molecule [Required]
The molecule in results fragmentation and frame. Since QCManyBody doesn’t disrupt the mol, should be identical to input_data.molecule.
- field native_files: Dict[str, Any] = {}
DSL files.
- field properties: ManyBodyProperties [Required]
None
- field provenance: Provenance [Required]
Provenance information.
- field return_result: Union[float, Array[float], Dict[str, Any]] [Required]
The primary return specified by the
driverfield. Scalar if energy; array if gradient or hessian; dictionary with property keys if properties.
- field schema_name: Literal['qcschema_many_body_result'] = 'qcschema_many_body_result'
- field schema_version: Literal[2] = 2
The version number of
schema_nameto which this model conforms.
- field stderr: Optional[str] = None
The standard error of the program execution.
- field stdout: Optional[str] = None
The primary logging output of the program, whether natively standard output or a file. Presence vs. absence (or null-ness?) configurable by protocol.
- field success: Literal[True] = True
A boolean indicator that the operation succeeded or failed. Allows programmatic assessment of all results regardless of if they failed or succeeded by checking result.success.
- convert_v(target_version, /) ManyBodyResult | ManyBodyResult[source]
Convert to instance of particular QCSchema version.
- Return type:
Union[ManyBodyResult,ManyBodyResult]- Parameters:
target_version (int)