qrunch.chemistry.ground_state_problem.builders.builders_protocols

Protocols for ground state problem builders.

Functions

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.

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_restricted_lazy(molecular_configuration: MolecularConfiguration) → LazyRestrictedGroundStateProblem

Build the restricted ground state problem and return a lazy on-disk reference.

Parameters:

molecular_configuration (MolecularConfiguration)

Return type:

LazyRestrictedGroundStateProblem

build_unrestricted(molecular_configuration: MolecularConfiguration) → UnrestrictedGroundStateProblem

Build the unrestricted ground state problem.

Parameters:

molecular_configuration (MolecularConfiguration)

Return type:

UnrestrictedGroundStateProblem

build_unrestricted_lazy(molecular_configuration: MolecularConfiguration) → LazyUnrestrictedGroundStateProblem

Build the unrestricted ground state problem and return a lazy on-disk reference.

Parameters:

molecular_configuration (MolecularConfiguration)

Return type:

LazyUnrestrictedGroundStateProblem

data_persister_manager() → DataPersisterManager | None

Return the data persister manager, if any, used by this builder.

Return type:

DataPersisterManager | None

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 (RestrictedGroundStateProblem | UnrestrictedGroundStateProblem) – The ground state problem to be modified.

Return type:

RestrictedGroundStateProblem | UnrestrictedGroundStateProblem

classmethod persistence_key() → str

Provide a unique persistence key for checkpointing after this modifier is applied.

Return type:

str

classmethod short_name() → str

Provide a short name for logging purposes.

Return type:

str

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

TypeGuard[list[RestrictedGroundStateProblem]]