AtomicResult

A Python implementation of the MolSSI QCSchema AtomicResult object.

AtomicInput

class qcelemental.models.AtomicInput(**data)[source]

The MolSSI Quantum Chemistry Schema

Parameters
  • id (str, Optional) – The optional ID for the computation.

  • schema_name (ConstrainedStrValue, Default: qcschema_input) – The QCSchema specification this model conforms to. Explicitly fixed as qcschema_input.

  • schema_version (int, Default: 1) – The version number of schema_name to which this model conforms.

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

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

  • model (Model) – The computational molecular sciences model to run.

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

  • protocols (AtomicResultProtocols, Optional) – Protocols regarding the manipulation of computational result data.

  • extras (Dict[Any], Default: {}) – Additional information to bundle with the computation. Use for schema development and scratch space.

  • provenance (Provenance, Optional) – Provenance information.

Return type

None

AtomicResult

class qcelemental.models.AtomicResult(**data)[source]

Results from a CMS program execution.

Parameters
  • id (str, Optional) – The optional ID for the computation.

  • schema_name (ConstrainedStrValue, Default: qcschema_output) – The QCSchema specification this model conforms to. Explicitly fixed as qcschema_output.

  • schema_version (int, Default: 1) – The version number of schema_name to which this model conforms.

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

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

  • model (Model) – The computational molecular sciences model to run.

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

  • protocols (AtomicResultProtocols, Optional) – Protocols regarding the manipulation of computational result data.

  • extras (Dict[Any], Default: {}) – Additional information to bundle with the computation. Use for schema development and scratch space.

  • provenance (Provenance) – Provenance information.

  • properties (AtomicResultProperties) –

    Named properties of quantum chemistry computations following the MolSSI QCSchema.

    All arrays are stored flat but must be reshapable into the dimensions in attribute shape, with abbreviations as follows:

    • nao: number of atomic orbitals = calcinfo_nbasis

    • nmo: number of molecular orbitals

  • wavefunction (WavefunctionProperties, Optional) – Wavefunction properties resulting from a computation. Matrix quantities are stored in column-major order. Presence and contents configurable by protocol.

  • return_result (Union[float, Array, Dict[Any]]) – The primary return specified by the driver field. Scalar if energy; array if gradient or hessian; dictionary with property keys if properties.

  • stdout (str, Optional) – The primary logging output of the program, whether natively standard output or a file. Presence vs. absence (or null-ness?) configurable by protocol.

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

  • native_files (Dict[Any], Optional) – DSL files.

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

  • error (ComputeError, Optional) – Complete description of the error from an unsuccessful program execution.

Return type

None

API

class qcelemental.models.results.AtomicResultProtocols(**data)[source]

Protocols regarding the manipulation of computational result data.

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

  • stdout (bool, Default: True) – Primary output file to keep from the computation

  • error_correction (ErrorCorrectionProtocol, Optional) – Policies for error correction

  • native_files ({all,input,none}, Default: none) – Policies for keeping processed files from the computation

Return type

None

class qcelemental.models.results.AtomicResultProperties(**data)[source]

Named properties of quantum chemistry computations following the MolSSI QCSchema.

All arrays are stored flat but must be reshapable into the dimensions in attribute shape, with abbreviations as follows:

  • nao: number of atomic orbitals = calcinfo_nbasis

  • nmo: number of molecular orbitals

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.

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

  • return_gradient (Array, Optional) – The gradient of the requested method, identical to return_result for driver=gradient computations.

  • return_hessian (Array, Optional) – The Hessian of the requested method, identical to return_result for driver=hessian 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 (Array, Optional) – The SCF X, Y, and Z dipole components

  • scf_quadrupole_moment (Array, Optional) – The quadrupole components (redundant; 6 unique).

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

  • scf_total_gradient (Array, Optional) – The total electronic gradient of the SCF stage of the calculation.

  • scf_total_hessian (Array, Optional) – The total electronic Hessian 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, without any user scaling.

  • mp2_opposite_spin_correlation_energy (float, Optional) – The portion of MP2 doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.

  • 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_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 (Array, 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, without any user scaling.

  • ccsd_opposite_spin_correlation_energy (float, Optional) – The portion of CCSD doubles correlation energy from opposite-spin (i.e. singlet) correlations, without any user scaling.

  • 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 (Array, 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 (Array, Optional) – The CCSD(T) X, Y, and Z dipole components.

  • ccsdt_correlation_energy (float, Optional) – The CCSDT correlation energy.

  • ccsdt_total_energy (float, Optional) – The total CCSDT energy (CCSDT correlation energy + HF energy).

  • ccsdt_dipole_moment (Array, Optional) – The CCSDT X, Y, and Z dipole components.

  • ccsdt_iterations (int, Optional) – The number of CCSDT iterations taken before convergence.

  • ccsdtq_correlation_energy (float, Optional) – The CCSDTQ correlation energy.

  • ccsdtq_total_energy (float, Optional) – The total CCSDTQ energy (CCSDTQ correlation energy + HF energy).

  • ccsdtq_dipole_moment (Array, Optional) – The CCSDTQ X, Y, and Z dipole components.

  • ccsdtq_iterations (int, Optional) – The number of CCSDTQ iterations taken before convergence.

Return type

None

class qcelemental.models.results.WavefunctionProperties(**data)[source]

Wavefunction properties resulting from a computation. Matrix quantities are stored in column-major order. Presence and contents configurable by protocol.

Parameters
  • basis – A quantum chemistry basis description.

  • restricted (bool) –

  • h_core_a (Optional[qcelemental.models.types.Array]) –

  • h_core_b (Optional[qcelemental.models.types.Array]) –

  • h_effective_a (Optional[qcelemental.models.types.Array]) –

  • h_effective_b (Optional[qcelemental.models.types.Array]) –

  • scf_orbitals_a (Optional[qcelemental.models.types.Array]) –

  • scf_orbitals_b (Optional[qcelemental.models.types.Array]) –

  • scf_density_a (Optional[qcelemental.models.types.Array]) –

  • scf_density_b (Optional[qcelemental.models.types.Array]) –

  • scf_fock_a (Optional[qcelemental.models.types.Array]) –

  • scf_fock_b (Optional[qcelemental.models.types.Array]) –

  • scf_eigenvalues_a (Optional[qcelemental.models.types.Array]) –

  • scf_eigenvalues_b (Optional[qcelemental.models.types.Array]) –

  • scf_occupations_a (Optional[qcelemental.models.types.Array]) –

  • scf_occupations_b (Optional[qcelemental.models.types.Array]) –

  • scf_coulomb_a (Optional[qcelemental.models.types.Array]) –

  • scf_coulomb_b (Optional[qcelemental.models.types.Array]) –

  • scf_exchange_a (Optional[qcelemental.models.types.Array]) –

  • scf_exchange_b (Optional[qcelemental.models.types.Array]) –

  • localized_orbitals_a (Optional[qcelemental.models.types.Array]) –

  • localized_orbitals_b (Optional[qcelemental.models.types.Array]) –

  • localized_fock_a (Optional[qcelemental.models.types.Array]) –

  • localized_fock_b (Optional[qcelemental.models.types.Array]) –

  • orbitals_a (Optional[str]) –

  • orbitals_b (Optional[str]) –

  • density_a (Optional[str]) –

  • density_b (Optional[str]) –

  • fock_a (Optional[str]) –

  • fock_b (Optional[str]) –

  • eigenvalues_a (Optional[str]) –

  • eigenvalues_b (Optional[str]) –

  • occupations_a (Optional[str]) –

  • occupations_b (Optional[str]) –

Return type

None

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 in the AO basis.

h_core_bArray, Optional

Beta-spin core (one-electron) Hamiltonian in the AO basis.

h_effective_aArray, Optional

Alpha-spin effective core (one-electron) Hamiltonian in the AO basis.

h_effective_bArray, Optional

Beta-spin effective core (one-electron) Hamiltonian in the AO basis

scf_orbitals_aArray, Optional

SCF alpha-spin orbitals in the AO basis.

scf_orbitals_bArray, Optional

SCF beta-spin orbitals in the AO basis.

scf_density_aArray, Optional

SCF alpha-spin density matrix in the AO basis.

scf_density_bArray, Optional

SCF beta-spin density matrix in the AO basis.

scf_fock_aArray, Optional

SCF alpha-spin Fock matrix in the AO basis.

scf_fock_bArray, Optional

SCF beta-spin Fock matrix in the AO basis.

scf_eigenvalues_aArray, Optional

SCF alpha-spin orbital eigenvalues.

scf_eigenvalues_bArray, Optional

SCF beta-spin orbital eigenvalues.

scf_occupations_aArray, Optional

SCF alpha-spin orbital occupations.

scf_occupations_bArray, Optional

SCF beta-spin orbital occupations.

scf_coulomb_aArray, Optional

SCF alpha-spin Coulomb matrix in the AO basis.

scf_coulomb_bArray, Optional

SCF beta-spin Coulomb matrix in the AO basis.

scf_exchange_aArray, Optional

SCF alpha-spin exchange matrix in the AO basis.

scf_exchange_bArray, Optional

SCF beta-spin exchange matrix in the AO basis.

localized_orbitals_aArray, Optional

Localized alpha-spin orbitals in the AO basis. All nmo orbitals are included, even if only a subset were localized.

localized_orbitals_bArray, Optional

Localized beta-spin orbitals in the AO basis. All nmo orbitals are included, even if only a subset were localized.

localized_fock_aArray, Optional

Alpha-spin Fock matrix in the localized molecular orbital basis. All nmo orbitals are included, even if only a subset were localized.

localized_fock_bArray, Optional

Beta-spin Fock matrix in the localized molecular orbital basis. All nmo orbitals are included, even if only a subset were localized.

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 orbital eigenvalues of the primary return.

eigenvalues_bstr, Optional

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

occupations_astr, Optional

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

occupations_bstr, Optional

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