Class Scine::Utils::ExternalQC::OrcaStatesHandler

class OrcaStatesHandler : public Scine::Utils::StatesHandler

Public Functions

OrcaStatesHandler(OrcaCalculator &calculator)

Constructor, it takes the orca calculator as argument in order to get some information from it.

Parameters

• orcaCalculator: The embedding method wrapper.

void store(Utils::StateSize size)

The implementation of the store function.

It stores a state with the specified size.

Parameters

• size: The desired Utils::StateSize of the state to store.

void load(std::shared_ptr<Utils::State> state)

Loads a state in the ORCA calculator by copying an .gbw file.

Parameters

• state: The state to load. If it is not compatible with the ORCA calculator, a StateNotCompatibleException is thrown.

std::shared_ptr<Utils::State> getCurrentState(Utils::StateSize size) const

Returns the current state.

Parameters

• The: desired Utils::StateSize of the state to store. This method does not need to store the current state in the stateHandler, it is a const method and therefore suited to be used in a copy-constructor.