Class Scine::Utils::ExternalQC::GaussianCalculator

class GaussianCalculator : public Scine::Utils::CloneInterface<GaussianCalculator, Core::Calculator>

Public Functions

GaussianCalculator()

Default Constructor.

~GaussianCalculator()

Default Destructor.

GaussianCalculator(const GaussianCalculator &rhs)

Copy Constructor.

void setStructure(const Utils::AtomCollection &structure)

Changes the molecular structure to calculate.

Parameters

• structure: A new Utils::AtomCollection to save.

std::unique_ptr<Utils::AtomCollection> getStructure() const

Gets the molecular structure as a std::unique_ptr<Utils::AtomCollection>.

Return

std::unique_ptr<Utils::AtomCollection>

void modifyPositions(Utils::PositionCollection newPositions)

Allows to modify the positions of the underlying Utils::AtomCollection.

Parameters

• newPositions: the new positions to be assigned to the underlying Utils::AtomCollection

const Utils::PositionCollection &getPositions() const

Getter for the coordinates of the underlying Utils::AtomCollection.

void setRequiredProperties(const Utils::PropertyList &requiredProperties)

Sets the properties to calculate.

Parameters

• requiredProperties: A Utils::PropertyList, a sequence of bits that represent the properties that must be calculated.

PropertyList getRequiredProperties() const

Getter for the properties to calculate.

Utils::PropertyList possibleProperties() const

Returns the list of the possible properties to calculate analytically.

By some method analytical hessian calculation is not possible. In this case the hessian calculation is done seminumerically.

const Utils::Results &calculate(std::string description)

The main function running calculations (dummy).

Return

Utils::Result Return the result of the calculation. The object contains the properties that were given as requirement by the Calculator::setRequiredProperties function.

Parameters

• description: The calculation description.

std::string name() const

Getter for the name of the Calculator.

Return

Returns the name of the Calculator.

Utils::Settings &settings()

Accessor for the settings.

Return

Utils::Settings& The settings.

const Utils::Settings &settings() const

Constant accessor for the settings.

Return

const Utils::Settings& The settings.

std::shared_ptr<Core::State> getState() const

Implements Core::StateHandableObject::getState().

Note: Not implemented, will throw an exception.

Return

std::shared_ptr<Core::State> The current state

void loadState(std::shared_ptr<Core::State> state)

Implements Core::StateHandableObject::loadState().

Note: Not implemented, will throw an exception.

Parameters

• state: The new state.

Utils::Results &results()

Accessor for the saved instance of Utils::Results.

Return

Utils::Results& The results of the previous calculation.

const Utils::Results &results() const

Constant accessor for the Utils::Results.

Return

const Utils::Results& The results of the previous calculation.

std::string getFileNameBase() const

Getter for the file name base string.

std::string getCalculationDirectory() const

Getter for the calculation directory.

bool supportsMethodFamily(const std::string &methodFamily) const

Whether the calculator supports a method family.

Return

whether the calculator supports a method family

Parameters

• methodFamily: identifier for the method family