schrodinger.application.matsci.qb_sdk.parameters module

This module contains all the main parameters used by the package and their default values.

class schrodinger.application.matsci.qb_sdk.parameters.QubecChemistryProblem(geometry: List, basis_set: str, charge: Optional[int] = 0, multiplicity: Optional[int] = 1, properties: Optional[Dict[str, bool]] = <factory>)

Bases: object

Model for a QUBEC job problem definition

Attributes:

geometry (list): A molecular geometry represent a list of atom and coordinates basis_set (str): A valid basis set for molecular wavefunction charge (int): The desired charge of the system multiplicity (int): The spin multiplicity

geometry: List

basis_set: str

charge: Optional[int] = 0

multiplicity: Optional[int] = 1

properties: Optional[Dict[str, bool]]

__init__(geometry: List, basis_set: str, charge: Optional[int] = 0, multiplicity: Optional[int] = 1, properties: Optional[Dict[str, bool]] = <factory>) → None

class schrodinger.application.matsci.qb_sdk.parameters.QubecAlgorithm(value)

Bases: enum.Enum

Enumeration with the avaliable quantum algorithms in QUBEC Current values are: ‘vqa’ and ‘qpe_re’

Values:

‘vqa’: variational quantum algorithm ‘qpe_re’: resource estimator using the quantum phase estimation algorithm

vqa = 'vqa'

qpe_re = 'qpe_re'

exception schrodinger.application.matsci.qb_sdk.parameters.QubecSdkError

Bases: Exception

Wrapper for general QUBEC SDK exception

__init__(*args, **kwargs)

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.