Struct Scine::Utils::ExternalQC::OrcaState

struct OrcaState : public State

Definition of a calculation state for ORCA calculations.

The calculation state is defined as a unique identifier. Only a string state is saved here.

Public Functions

OrcaState(std::string dir)

Constructor, calls the base class constructor to initialize the size of the state.

~OrcaState()

Destructor, deletes the .gbw file.

void initialize()

Initializer for the state.