Struct Scine::Utils::ExternalQC::OrcaState

struct OrcaState : public Scine::Utils::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(Utils::StateSize size)

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

const Eigen::MatrixXd &getMatrixState(const std::string &matrixState) const

Getter for a Eigen::MatrixXd state identified with a std::string.

Return

The value of the key-value pair, an Eigen::MatrixXd.

Parameters

• matrixState: The key for the state’s key-value pair.

const std::string &getStringState(const std::string &stringState) const

Getter for a std::string state identified with a std::string.

Return

The value of the key-value pair, a std::string.

Parameters

• stringState: The key for the state’s key-value pair.

int getIntState(const std::string &intState) const

Getter for a integer state identified with a std::string.

Return

The value of the key-value pair, an integer.

Parameters

• intState: The key for the state’s key-value pair.

double getDoubleState(const std::string &doubleState) const

Getter for a double state identified with a std::string.

Return

The value of the key-value pair, a double.

Parameters

• doubleState: The key for the state’s key-value pair.

void initialize()

Initializer for the state.

bool hasState() const

Returns whether a state has been initialized.