qrunch.chemistry.reaction_path_problem.builders.builders_protocols

Protocols for reaction path problem builders.

Classes

ReactionPathProblemBuilder	Reaction path problem builder.
RestrictedReactionPathProblem	Restricted reaction path problem.
UnrestrictedReactionPathProblem	Unrestricted reaction path problem.

class ReactionPathProblemBuilder

Bases: Protocol

Reaction path problem builder.

__init__(*args, **kwargs)

build_restricted(reaction_configuration: ReactionConfiguration) → RestrictedReactionPathProblem

Build the restricted reaction path problem.

Parameters:

reaction_configuration (ReactionConfiguration)

Return type:

RestrictedReactionPathProblem

build_unrestricted(reaction_configuration: ReactionConfiguration) → UnrestrictedReactionPathProblem

Build the unrestricted reaction path problem.

Parameters:

reaction_configuration (ReactionConfiguration)

Return type:

UnrestrictedReactionPathProblem

class RestrictedReactionPathProblem

Bases: object

Restricted reaction path problem.

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

Parameters:

ground_state_problems – Sequence of all ground state problems in the reaction path.

__init__(ground_state_problems: Sequence[RestrictedGroundStateProblem]) → None

Parameters:

ground_state_problems (Sequence[RestrictedGroundStateProblem])

Return type:

None

ground_state_problems: Sequence[RestrictedGroundStateProblem]

class UnrestrictedReactionPathProblem

Bases: object

Unrestricted reaction path problem.

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

Parameters:

ground_state_problems – Sequence of all ground state problems in the reaction path.

__init__(ground_state_problems: Sequence[UnrestrictedGroundStateProblem]) → None

Parameters:

ground_state_problems (Sequence[UnrestrictedGroundStateProblem])

Return type:

None

ground_state_problems: Sequence[UnrestrictedGroundStateProblem]