Inheritance diagram for Scine::Sparrow::TDDFTBCalculator:

Collaboration diagram for Scine::Sparrow::TDDFTBCalculator:

Public Member Functions
Core::Calculator &	getReferenceCalculator () final
	Accessor for the ground state calculator. More...

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

void	setReferenceCalculator (std::shared_ptr< Core::Calculator > method) final
	Sets the ground state method to calculate excited states. More...

void	referenceCalculation () final
	This function gives the chance to perform a reference calculation. This is not needed if the calculator has already performed a RHF calculation. More...

Utils::Results &	results () final
	Accessor for the Results stored. More...

const Utils::Results &	results () const final
	Const accessor for the Results used in this method wrapper. More...

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

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

std::string	name () const final
	Getter for the model name, in this case "TDDFTB".

void	applySettings () final
	Apply the settings contained in the settings_ member.

template<Utils::Reference restrictedness>
Utils::ElectronicTransitionResult	solve (Utils::SpinAdaptedContainer< restrictedness, Eigen::VectorXd > energyDifferenceVector, int numberOfEnergyLevels=0, int initialSubspaceDimension=0, Utils::SpinTransition spinBlock=Utils::SpinTransition::Singlet)

const Utils::Results &	calculate () final
	Overridden calculate method, inherited from Core::CalculatorWithReference. This method works through the settings. It is equivalent to a non-polymorphically available solve(Utils::SpinAdaptedContainer<restrictedness, Eigen::VectorXd>, int, int, Utils::SpinTransition) call. More...

void	setGuess (std::shared_ptr< GuessSpecifier > guessVectorMatrix) final
	Sets the guess to be used in the next calculation. If empty, diagonal dominant guess will be used.

auto	getGuess () const -> std::shared_ptr< GuessSpecifier > final
	Returns the guess in the full singles space (no pruning)

Public Member Functions inherited from Scine::Sparrow::LinearResponseCalculator
virtual void	setGuess (std::shared_ptr< GuessSpecifier > guessVectorMatrix)=0
	Sets the guess to be used in the next calculation. If empty, diagonal dominant guess will be used.

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 = "TD-DFTB"

Member Function Documentation

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

finalvirtual

Overridden calculate method, inherited from Core::CalculatorWithReference. This method works through the settings. It is equivalent to a non-polymorphically available solve(Utils::SpinAdaptedContainer<restrictedness, Eigen::VectorXd>, int, int, Utils::SpinTransition) call.

Returns: Returns a Utils::Results class containing a Utils::SpinAdaptedEigenContainer instance.

Implements Scine::Core::CalculatorWithReference.

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

finalvirtual

Accessor for the ground state calculator.

Returns: Core::Calculator& The reference calculator.

Implements Scine::Core::CalculatorWithReference.

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

finalvirtual

Constant accessor for the ground state calculator.

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

Implements Scine::Core::CalculatorWithReference.

void Scine::Sparrow::TDDFTBCalculator::referenceCalculation ( )

finalvirtual

This function gives the chance to perform a reference calculation. This is not needed if the calculator has already performed a RHF calculation.

Precondition: dftbMethod_ must already be initialized and equipped with a structure to calculate, i.e. the function setStructure(Utils::AtomCollection) must already be called.

Implements Scine::Core::CalculatorWithReference.

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

finalvirtual

Accessor for the Results stored.

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

Implements Scine::Core::CalculatorWithReference.

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

finalvirtual

Const accessor for the Results used in this method wrapper.

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

Implements Scine::Core::CalculatorWithReference.

void Scine::Sparrow::TDDFTBCalculator::setReferenceCalculator ( std::shared_ptr< Core::Calculator > method )

final

Sets the ground state method to calculate excited states.

Parameters

method A DFTB method. If the method is not DFTB, an instance InvalidCalculatorTypeForTDDFTB is thrown.

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

src/Sparrow/Sparrow/Implementations/Dftb/TimeDependent/LinearResponse/TDDFTBCalculator.h
src/Sparrow/Sparrow/Implementations/Dftb/TimeDependent/LinearResponse/TDDFTBCalculator.cpp

Public Member Functions

Static Public Attributes

Member Function Documentation