schrodinger.application.matsci.qb_sdk.parameters module¶
This module contains all the main parameters used by the package and their default values.
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class
schrodinger.application.matsci.qb_sdk.parameters.
QubecChemistryProblem
(geometry: List, basis_set: str, charge: Optional[int] = 0, multiplicity: Optional[int] = 1)[source]¶ 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
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geometry
: List¶
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basis_set
: str¶
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charge
: Optional[int] = 0¶
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multiplicity
: Optional[int] = 1¶
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__init__
(geometry: List, basis_set: str, charge: Optional[int] = 0, multiplicity: Optional[int] = 1) → None¶ Initialize self. See help(type(self)) for accurate signature.
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class
schrodinger.application.matsci.qb_sdk.parameters.
QubecAlgorithm
(value)[source]¶ 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
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vqa
= 'vqa'¶
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qpe_re
= 'qpe_re'¶
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exception
schrodinger.application.matsci.qb_sdk.parameters.
QubecSdkError
[source]¶ Bases:
Exception
Wrapper for general QUBEC SDK exception
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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