Class Scine::Core::Calculator

class Calculator : public Scine::Core::StateHandableObject, public Scine::Core::ObjectWithStructure

The interface for all classes running electronic structure calculations.

Public Functions

Calculator()

Default constructor.

virtual ~Calculator()

Default destructor.

virtual void setRequiredProperties(const Utils::PropertyList &requiredProperties) = 0

Sets the properties to calculate.

Parameters

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

virtual Utils::PropertyList getRequiredProperties() const = 0

Gets the current properties to calculate.

virtual Utils::PropertyList possibleProperties() const = 0

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.

virtual const Utils::Results &calculate(std::string description = "") = 0

The main function running calculations.

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.

virtual std::string name() const = 0

Getter for the name of the Calculator.

Return

Returns the name of the Calculator.

std::unique_ptr<Core::Calculator> clone() const

Method allowing to clone the derived class into a Core::Calculator The derived, leaf class needs to inherit from Utils::CloneInterface and, if needed, implement a custom copy constructor.

This reduces boilerplate code.

virtual Utils::Settings &settings() = 0

Accessor for the settings.

Return

Utils::Settings& The settings.

virtual const Utils::Settings &settings() const = 0

Constant accessor for the settings.

Return

const Utils::Settings& The settings.

virtual Utils::Results &results() = 0

Accessor for the saved instance of Utils::Results.

Return

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

virtual const Utils::Results &results() const = 0

Constant accessor for the Utils::Results.

Return

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

virtual bool supportsMethodFamily(const std::string &methodFamily) const = 0

Whether the calculator supports a method family.

Return

whether the calculator supports a method family

Parameters

• methodFamily: identifier for the method family

Public Static Functions

static auto supports(const std::string &methodFamily)

Predicate-generator for ModuleManager’s get<Interface, UnaryPredicate> function.

Return

A lambda capturing the method family that checks passed interface pointer objects for method family support

Parameters

• methodFamily: The method family to check support for