Inheritance diagram for Scine::Sparrow::OrbitalSteeringCalculator:

Collaboration diagram for Scine::Sparrow::OrbitalSteeringCalculator:

Classes
struct	InvalidCalculatorTypeForOrbitalSteerer

Public Member Functions
	OrbitalSteeringCalculator ()
	Default constructor.

	~OrbitalSteeringCalculator () final
	Virtual destructor.

void	setReferenceCalculator (std::shared_ptr< Core::Calculator > referenceCalculator) final
	Sets the calculator to be used to perform the reference calculation. In the derived classes care must be taken that the case where a method does not accept some calculator types (i.e CIS with DFT, or TDDFT with HF) is checked and handled. More...

void	referenceCalculation () final
	Performs a reference calculation.

Core::Calculator &	getReferenceCalculator () final
	Accessor for the reference calculator. More...

const Core::Calculator &	getReferenceCalculator () const final
	Constant accessor for the reference calculator. More...

const Utils::Results &	calculate () final
	The main function running the calculation with reference. More...

std::string	name () const final
	Getter for the name of the calculator with reference. More...

Utils::Settings &	settings () final
	Accessor for the settings. More...

const Utils::Settings &	settings () const final
	Constant accessor for the settings. More...

void	applySettings () final
	Method to apply the settings stored in the settings data structure.

Utils::Results &	results () final
	Accessor for the saved instance of Utils::Results. More...

const Utils::Results &	results () const final
	Constant accessor for the Utils::Results. More...

Public Member Functions inherited from Scine::Core::CalculatorWithReference
virtual void	setReferenceCalculator (std::shared_ptr< Calculator > referenceCalculator)=0

Public Member Functions inherited from Scine::Core::ObjectWithLog
Log &	getLog ()

const Log &	getLog () const

void	setLog (Log log)

Static Public Attributes
static constexpr const char *	model = "orbital_steering"

Member Function Documentation

const Utils::Results & Scine::Sparrow::OrbitalSteeringCalculator::calculate ( )

finalvirtual

The main function running the calculation with reference.

Returns: A const-ref of stored (and newly calculated) Results.

Implements Scine::Core::CalculatorWithReference.

Core::Calculator & Scine::Sparrow::OrbitalSteeringCalculator::getReferenceCalculator ( )

finalvirtual

Accessor for the reference calculator.

Returns: Core::Calculator& The reference calculator.

Implements Scine::Core::CalculatorWithReference.

const Core::Calculator & Scine::Sparrow::OrbitalSteeringCalculator::getReferenceCalculator ( ) const

finalvirtual

Constant accessor for the reference calculator.

Returns: const Core::Calculator& The reference calculator.

Implements Scine::Core::CalculatorWithReference.

std::string Scine::Sparrow::OrbitalSteeringCalculator::name ( ) const

finalvirtual

Getter for the name of the calculator with reference.

Returns: Returns the name of the calculator with reference.

Implements Scine::Core::CalculatorWithReference.

Utils::Results & Scine::Sparrow::OrbitalSteeringCalculator::results ( )

finalvirtual

Accessor for the saved instance of Utils::Results.

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

Implements Scine::Core::CalculatorWithReference.

const Utils::Results & Scine::Sparrow::OrbitalSteeringCalculator::results ( ) const

finalvirtual

Constant accessor for the Utils::Results.

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

Implements Scine::Core::CalculatorWithReference.

void Scine::Sparrow::OrbitalSteeringCalculator::setReferenceCalculator ( std::shared_ptr< Core::Calculator > referenceCalculator )

final

Sets the calculator to be used to perform the reference calculation. In the derived classes care must be taken that the case where a method does not accept some calculator types (i.e CIS with DFT, or TDDFT with HF) is checked and handled.

Exceptions

if	the referenceCalculator is not a valid reference calculator for this class instance.

Utils::Settings & Scine::Sparrow::OrbitalSteeringCalculator::settings ( )

finalvirtual

Accessor for the settings.

Returns: Utils::Settings& The settings.

Implements Scine::Core::CalculatorWithReference.

const Utils::Settings & Scine::Sparrow::OrbitalSteeringCalculator::settings ( ) const

finalvirtual

Constant accessor for the settings.

Returns: const Utils::Settings& The settings.

Implements Scine::Core::CalculatorWithReference.

The documentation for this class was generated from the following files:

src/Sparrow/Sparrow/Implementations/OrbitalSteeringCalculator.h
src/Sparrow/Sparrow/Implementations/OrbitalSteeringCalculator.cpp

Classes

Public Member Functions

Static Public Attributes

Member Function Documentation