Result

A Python implementation of the MolSSI QCSchema Result object.

ResultInput

class qcelemental.models.ResultInput[source]

The MolSSI Quantum Chemistry Schema

Parameters
  • id (str, Optional) – An optional ID of the ResultInput object.

  • schema_name (ConstrainedStrValue, Default: qcschema_input) –

  • schema_version (int, Default: 1) –

  • molecule (Molecule) – The molecule to use in the computation.

  • driver ({energy,gradient,hessian,properties}) – Allowed quantum chemistry driver values.

  • model (Model) – The quantum chemistry model specification for a given operation to compute against

  • keywords (Dict[str, Any], Default: {}) – The program specific keywords to be used.

  • protocols (ResultProtocols, Optional) – Protocols regarding the manipulation of a Result output data.

  • extras (Dict[str, Any], Default: {}) – Extra fields that are not part of the schema.

  • provenance (Provenance, Optional) – Provenance information.

Result

class qcelemental.models.Result[source]
Parameters
  • id (str, Optional) – An optional ID of the ResultInput object.

  • schema_name (ConstrainedStrValue, Default: qcschema_output) –

  • schema_version (int, Default: 1) –

  • molecule (Molecule) – The molecule to use in the computation.

  • driver ({energy,gradient,hessian,properties}) – Allowed quantum chemistry driver values.

  • model (Model) – The quantum chemistry model specification for a given operation to compute against

  • keywords (Dict[str, Any], Default: {}) – The program specific keywords to be used.

  • protocols (ResultProtocols, Optional) – Protocols regarding the manipulation of a Result output data.

  • extras (Dict[str, Any], Default: {}) – Extra fields that are not part of the schema.

  • provenance (Provenance) – Provenance information.

  • properties (ResultProperties) – Named properties of quantum chemistry computations following the MolSSI QCSchema.

  • wavefunction (WavefunctionProperties, Optional) – None

  • return_result (Union[float, Array, Dict[str, Any]]) – The value requested by the ‘driver’ attribute.

  • stdout (str, Optional) – The standard output of the program.

  • stderr (str, Optional) – The standard error of the program.

  • success (bool) – The success of a given programs execution. If False, other fields may be blank.

  • error (ComputeError, Optional) – A complete description of the error.

API

class qcelemental.models.results.ResultProtocols[source]

Protocols regarding the manipulation of a Result output data.

Parameters

wavefunction ({all,orbitals_and_eigenvalues,return_results,none}, Default: none) – Wavefunction to keep from a Result computation.

class qcelemental.models.results.ResultProperties[source]

Named properties of quantum chemistry computations following the MolSSI QCSchema.

Parameters
  • calcinfo_nbasis (int, Optional) – The number of basis functions for the computation.

  • calcinfo_nmo (int, Optional) – The number of molecular orbitals for the computation.

  • calcinfo_nalpha (int, Optional) – The number of alpha electrons in the computation.

  • calcinfo_nbeta (int, Optional) – The number of beta electrons in the computation.

  • calcinfo_natom (int, Optional) – The number of atoms in the computation.

  • nuclear_repulsion_energy (float, Optional) – The nuclear repulsion energy energy.

  • return_energy (float, Optional) – The energy of the requested method, identical to return_value for energy computations.

  • scf_one_electron_energy (float, Optional) – The one-electron (core Hamiltonian) energy contribution to the total SCF energy.

  • scf_two_electron_energy (float, Optional) – The two-electron energy contribution to the total SCF energy.

  • scf_vv10_energy (float, Optional) – The VV10 functional energy contribution to the total SCF energy.

  • scf_xc_energy (float, Optional) – The functional (XC) energy contribution to the total SCF energy.

  • scf_dispersion_correction_energy (float, Optional) – The dispersion correction appended to an underlying functional when a DFT-D method is requested.

  • scf_dipole_moment (List[float], Optional) – The X, Y, and Z dipole components.

  • scf_total_energy (float, Optional) – The total electronic energy of the SCF stage of the calculation.

  • scf_iterations (int, Optional) – The number of SCF iterations taken before convergence.

  • mp2_same_spin_correlation_energy (float, Optional) – The portion of MP2 doubles correlation energy from same-spin (i.e. triplet) correlations.

  • mp2_opposite_spin_correlation_energy (float, Optional) – The portion of MP2 doubles correlation energy from opposite-spin (i.e. singlet) correlations.

  • mp2_singles_energy (float, Optional) – The singles portion of the MP2 correlation energy. Zero except in ROHF.

  • mp2_doubles_energy (float, Optional) – The doubles portion of the MP2 correlation energy including same-spin and opposite-spin correlations.

  • mp2_total_correlation_energy (float, Optional) – The MP2 correlation energy.

  • mp2_correlation_energy (float, Optional) – The MP2 correlation energy.

  • mp2_total_energy (float, Optional) – The total MP2 energy (MP2 correlation energy + HF energy).

  • mp2_dipole_moment (List[float], Optional) – The MP2 X, Y, and Z dipole components.

  • ccsd_same_spin_correlation_energy (float, Optional) – The portion of CCSD doubles correlation energy from same-spin (i.e. triplet) correlations.

  • ccsd_opposite_spin_correlation_energy (float, Optional) – The portion of CCSD doubles correlation energy from opposite-spin (i.e. singlet) correlations

  • ccsd_singles_energy (float, Optional) – The singles portion of the CCSD correlation energy. Zero except in ROHF.

  • ccsd_doubles_energy (float, Optional) – The doubles portion of the CCSD correlation energy including same-spin and opposite-spin correlations.

  • ccsd_correlation_energy (float, Optional) – The CCSD correlation energy.

  • ccsd_total_energy (float, Optional) – The total CCSD energy (CCSD correlation energy + HF energy).

  • ccsd_dipole_moment (List[float], Optional) – The CCSD X, Y, and Z dipole components.

  • ccsd_iterations (int, Optional) – The number of CCSD iterations taken before convergence.

  • ccsd_prt_pr_correlation_energy (float, Optional) – The CCSD(T) correlation energy.

  • ccsd_prt_pr_total_energy (float, Optional) – The total CCSD(T) energy (CCSD(T) correlation energy + HF energy).

  • ccsd_prt_pr_dipole_moment (List[float], Optional) – The CCSD(T) X, Y, and Z dipole components.

class qcelemental.models.results.WavefunctionProperties[source]
Parameters

basis – A quantum chemistry basis description.

restrictedbool

If the computation was restricted or not (alpha == beta). If True, all beta quantities are skipped.

h_core_aArray, Optional

Alpha-spin core (one-electron) Hamiltonian.

h_core_bArray, Optional

Beta-spin core (one-electron) Hamiltonian.

h_effective_aArray, Optional

Alpha-spin effective core (one-electron) Hamiltonian.

h_effective_bArray, Optional

Beta-spin effective core (one-electron) Hamiltonian

scf_orbitals_aArray, Optional

SCF alpha-spin orbitals.

scf_orbitals_bArray, Optional

SCF beta-spin orbitals.

scf_density_aArray, Optional

SCF alpha-spin density matrix.

scf_density_bArray, Optional

SCF beta-spin density matrix.

scf_fock_aArray, Optional

SCF alpha-spin Fock matrix.

scf_fock_bArray, Optional

SCF beta-spin Fock matrix.

scf_eigenvalues_aArray, Optional

SCF alpha-spin eigenvalues.

scf_eigenvalues_bArray, Optional

SCF beta-spin eigenvalues.

scf_occupations_aArray, Optional

SCF alpha-spin occupations.

scf_occupations_bArray, Optional

SCF beta-spin occupations.

orbitals_astr, Optional

Index to the alpha-spin orbitals of the primary return.

orbitals_bstr, Optional

Index to the beta-spin orbitals of the primary return.

density_astr, Optional

Index to the alpha-spin density of the primary return.

density_bstr, Optional

Index to the beta-spin density of the primary return.

fock_astr, Optional

Index to the alpha-spin Fock matrix of the primary return.

fock_bstr, Optional

Index to the beta-spin Fock matrix of the primary return.

eigenvalues_astr, Optional

Index to the alpha-spin eigenvalues of the primary return.

eigenvalues_bstr, Optional

Index to the beta-spin eigenvalues of the primary return.

occupations_astr, Optional

Index to the alpha-spin orbital eigenvalues of the primary return.

occupations_bstr, Optional

Index to the beta-spin orbital eigenvalues of the primary return.