qrunch.chemistry.ground_state_problem.builders.builders_protocols

Protocols for ground state problem builders.

Functions

`ground_state_problem_is_restricted`(problem)	Tell static type checkers that in the True-branch this is the restricted version.
`ground_state_problem_is_unrestricted`(problem)	Tell static type checkers that in the True-branch this is the unrestricted version.
`ground_state_problem_list_is_all_restricted`(problem)	Tell static type checkers that in the True-branch this is a list of restricted ground state problems.

Classes

`GroundStateProblemBuilder`	Ground state problem builder.
`GroundStateProblemModifier`	Protocol for classes that modify a GroundStateProblem.
`RestrictedGroundStateProblem`	Restricted ground state problem.
`UnrestrictedGroundStateProblem`	Unrestricted ground state problem.

class GroundStateProblemBuilder

Bases: Protocol

Ground state problem builder.

__init__(*args, **kwargs)

build_restricted(molecular_configuration: MolecularConfiguration) → RestrictedGroundStateProblem

Build the restricted ground state problem.

Parameters:: molecular_configuration (MolecularConfiguration)
Return type:: RestrictedGroundStateProblem

build_unrestricted(molecular_configuration: MolecularConfiguration) → UnrestrictedGroundStateProblem

Build the unrestricted ground state problem.

Parameters:: molecular_configuration (MolecularConfiguration)
Return type:: UnrestrictedGroundStateProblem

class GroundStateProblemModifier

Bases: Protocol

Protocol for classes that modify a GroundStateProblem.

__init__(*args, **kwargs)

modify(problem: RestrictedGroundStateProblem) → RestrictedGroundStateProblem

modify(problem: UnrestrictedGroundStateProblem) → UnrestrictedGroundStateProblem

Modify the GroundStateProblem and return the modified instance.

Parameters:: problem – The ground state problem to be modified.

classmethod short_name() → str

Provide a short name for logging purposes.

Return type:: str

class RestrictedGroundStateProblem

Bases: object

Restricted ground state problem.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:

electronic_structure_integrals – Integrals for the problem.
electron_configuration – Electronic configuration for the problem.
energy_contributions – Energy contributions needed for the final energy.

__init__(electronic_structure_integrals: RestrictedElectronicStructureIntegrals, electron_configuration: MolecularElectronConfiguration, energy_contributions: MolecularEnergyContributions) → None

Parameters:

electronic_structure_integrals (RestrictedElectronicStructureIntegrals)
electron_configuration (MolecularElectronConfiguration)
energy_contributions (MolecularEnergyContributions)

Return type:

None

electron_configuration: MolecularElectronConfiguration

electronic_structure_integrals: RestrictedElectronicStructureIntegrals

energy_contributions: MolecularEnergyContributions

property is_restricted: Literal[True]: Return True, if it is restricted.

class UnrestrictedGroundStateProblem

Bases: object

Unrestricted ground state problem.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:

electronic_structure_integrals – Integrals for the problem.
electron_configuration – Electronic configuration for the problem.
energy_contributions – Energy contributions needed for the final energy.

__init__(electronic_structure_integrals: UnrestrictedElectronicStructureIntegrals, electron_configuration: MolecularElectronConfiguration, energy_contributions: MolecularEnergyContributions) → None

Parameters:

electronic_structure_integrals (UnrestrictedElectronicStructureIntegrals)
electron_configuration (MolecularElectronConfiguration)
energy_contributions (MolecularEnergyContributions)

Return type:

None

electron_configuration: MolecularElectronConfiguration

electronic_structure_integrals: UnrestrictedElectronicStructureIntegrals

energy_contributions: MolecularEnergyContributions

property is_restricted: Literal[False]: Return True, if it is restricted.

ground_state_problem_is_restricted(problem: RestrictedGroundStateProblem | UnrestrictedGroundStateProblem) → TypeIs[RestrictedGroundStateProblem]

Tell static type checkers that in the True-branch this is the restricted version.

Parameters:: problem (RestrictedGroundStateProblem | UnrestrictedGroundStateProblem)
Return type:: TypeIs[RestrictedGroundStateProblem]

ground_state_problem_is_unrestricted(problem: RestrictedGroundStateProblem | UnrestrictedGroundStateProblem) → TypeIs[UnrestrictedGroundStateProblem]

Tell static type checkers that in the True-branch this is the unrestricted version.

Parameters:: problem (RestrictedGroundStateProblem | UnrestrictedGroundStateProblem)
Return type:: TypeIs[UnrestrictedGroundStateProblem]

ground_state_problem_list_is_all_restricted(problem: list[RestrictedGroundStateProblem] | list[UnrestrictedGroundStateProblem]) → TypeIs[list[RestrictedGroundStateProblem]]

Tell static type checkers that in the True-branch this is a list of restricted ground state problems.

Parameters:: problem (list[RestrictedGroundStateProblem] | list[UnrestrictedGroundStateProblem])
Return type:: TypeIs[list[RestrictedGroundStateProblem]]