Common¶
Common Models used throughout the QCArchive ecosystem.
BasisSet¶

class
qcelemental.models.
BasisSet
[source]¶ A quantum chemistry basis description.
 Parameters
schema_name (ConstrainedStrValue, Default: qcschema_basis) –
schema_version (int, Default: 1) –
name (str) – A standard basis name if available (e.g., ‘ccpVDZ’).
description (str, Optional) – A brief description of the basis set.
center_data (
BasisCenter
) – A mapping of all types of centers available.atom_map (List[str]) – Mapping of all centers in the parent molecule to centers in center_data.
nbf (int, Optional) – The number of basis functions.

class
qcelemental.models.basis.
BasisCenter
[source]¶ Data for a single atom/center in a basis set.
 Parameters
electron_shells (
ElectronShell
) – Electronic shells for this center.ecp_electrons (int, Default: 0) – Number of electrons replace by ECP potentials.
ecp_potentials (
ECPPotential
, Optional) – ECPs for this center.

class
qcelemental.models.basis.
ElectronShell
[source]¶ Information for a single electronic shell
 Parameters
angular_momentum (List[int]) – Angular momentum for this shell.
harmonic_type ({spherical,cartesian}) – The angular momentum representation of a shell.
exponents (List[float]) – Exponents for this contracted shell.
coefficients (List[List[float]]) – General contraction coefficients for this shell, individual list components will be the individual segment contraction coefficients.

class
qcelemental.models.basis.
ECPPotential
[source]¶ Information for a single ECP potential.
 Parameters
ecp_type ({scalar,spinorbit}) – The type of the ECP potential.
angular_momentum (List[int]) – Angular momentum for the ECPs.
r_exponents (List[int]) – Exponents of the ‘r’ term.
gaussian_exponents (List[float]) – Exponents of the ‘gaussian’ term.
coefficients (List[List[float]]) – General contraction coefficients for this shell, individual list components will be the individual segment contraction coefficients.
ComputeError¶

class
qcelemental.models.
ComputeError
[source]¶ A complete description of the error.
 Parameters
error_type (str) – The type of error which was thrown. Restrict this field short classifiers e.g. ‘input_error’.
error_message (str) – Text associated with the thrown error, often the backtrace, but can contain additional information as well.
extras (Dict[str, Any], Optional) – Additional data to ship with the ComputeError object.
FailedOperation¶

class
qcelemental.models.
FailedOperation
[source]¶ A record indicating that a given operation (compute, procedure, etc.) has failed and contains the reason and input data which generated the failure.
 Parameters
id (str, Optional) – A unique identifier which links this FailedOperation, often of the same Id of the operation should it have been successful. This will often be set programmatically by a database such as Fractal.
input_data (Any, Optional) – The input data which was passed in that generated this failure. This should be the complete input which when attempted to be run, caused the operation to fail.
success (bool, Default: False) – A boolean indicator that the operation failed consistent with the model of successful operations. Should always be False. Allows programmatic assessment of all operations regardless of if they failed or succeeded
error (
ComputeError
) – A container which has details of the error that failed this operation. See theComputeError
for more details.extras (Dict[str, Any], Optional) – Additional information to bundle with this Failed Operation. Details which pertain specifically to a thrown error should be contained in the error field. See
ComputeError
for details.