qrunch.chemistry.reaction_path_problem.builders.simple_reaction_path_problem_builders

Module containing a simple reaction path problem builder.

Classes

SimpleReactionPathProblemBuilder

Simple reaction path problem builder.

class SimpleReactionPathProblemBuilder

Bases: ReactionPathProblemBuilder

Simple reaction path problem builder.

Each molecular ground state problem is made one at a time without knowledge of the rest of the reaction.

__init__(ground_state_problem_builder: GroundStateProblemBuilder) → None

Initialize an instance of the simple reaction path problem builder.

Parameters:

ground_state_problem_builder (GroundStateProblemBuilder) – Problem builder to be used on every molecular configuration in the reaction.

Return type:

None

build_restricted(reaction_configuration: ReactionConfiguration) → RestrictedReactionPathProblem

Build the restricted reaction path problem.

Parameters:

reaction_configuration (ReactionConfiguration) – The reaction configuration object.

Return type:

RestrictedReactionPathProblem

build_restricted_cube_files(reaction_configuration: ReactionConfiguration) → None

Build restricted cube files.

Parameters:

reaction_configuration (ReactionConfiguration) – The reaction configuration object.

Return type:

None

build_unrestricted(reaction_configuration: ReactionConfiguration) → UnrestrictedReactionPathProblem

Build the unrestricted reaction path problem.

Parameters:

reaction_configuration (ReactionConfiguration) – The reaction configuration object.

Return type:

UnrestrictedReactionPathProblem

build_unrestricted_cube_files(reaction_configuration: ReactionConfiguration) → None

Build unrestricted cube files.

Parameters:

reaction_configuration (ReactionConfiguration) – The reaction configuration object.

Return type:

None