qrunch.chemistry.problem_builders.ground_state_problem.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)

apply_restricted_post_active_space_modifiers(problem: RestrictedGroundStateProblem) → RestrictedGroundStateProblem

Apply modifiers that follow the active space modifier to a restricted problem.

Parameters:: problem (RestrictedGroundStateProblem)
Return type:: RestrictedGroundStateProblem

apply_restricted_post_active_space_modifiers_lazy(problem: RestrictedGroundStateProblem, molecular_configuration: MolecularConfiguration) → LazyRestrictedGroundStateProblem

Apply post-active-space modifiers, persist the final restricted problem and return a lazy reference.

Parameters:

problem (RestrictedGroundStateProblem)
molecular_configuration (MolecularConfiguration)

Return type:

LazyRestrictedGroundStateProblem

apply_unrestricted_post_active_space_modifiers(problem: UnrestrictedGroundStateProblem) → UnrestrictedGroundStateProblem

Apply modifiers that follow the active space modifier to an unrestricted problem.

Parameters:: problem (UnrestrictedGroundStateProblem)
Return type:: UnrestrictedGroundStateProblem

apply_unrestricted_post_active_space_modifiers_lazy(problem: UnrestrictedGroundStateProblem, molecular_configuration: MolecularConfiguration) → LazyUnrestrictedGroundStateProblem

Apply post-active-space modifiers, persist the final unrestricted problem and return a lazy reference.

Parameters:

problem (UnrestrictedGroundStateProblem)
molecular_configuration (MolecularConfiguration)

Return type:

LazyUnrestrictedGroundStateProblem

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_restricted_pre_active_space_problem(molecular_configuration: MolecularConfiguration) → RestrictedGroundStateProblem

Build the restricted problem up to (but not including) the active space modifier.

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

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

build_unrestricted_pre_active_space_problem(molecular_configuration: MolecularConfiguration) → UnrestrictedGroundStateProblem

Build the unrestricted problem up to (but not including) the active space modifier.

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

data_persister_manager() → DataPersisterManager | None

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

Return type:: DataPersisterManager | None

is_mean_field() → bool

Return whether the molecular orbital calculator is a mean-field method.

Return type:: bool

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]]