Inheritance diagram for Scine::Sparrow::CISLinearResponseTimeDependentCalculator:

Collaboration diagram for Scine::Sparrow::CISLinearResponseTimeDependentCalculator:

Public Member Functions
	CISLinearResponseTimeDependentCalculator ()
	TODO: Active space?

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 in this method wrapper. 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 "CIS".

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)
	Solves the first roots of the CIS Matrix in a direct way. More...

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(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::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 = "CIS-NDDO"

Member Function Documentation

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

finalvirtual

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

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

Implements Scine::Core::CalculatorWithReference.

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

finalvirtual

Accessor for the ground state calculator.

Returns: Core::Calculator& The reference calculator.

Implements Scine::Core::CalculatorWithReference.

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

finalvirtual

Constant accessor for the ground state calculator.

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

Implements Scine::Core::CalculatorWithReference.

void Scine::Sparrow::CISLinearResponseTimeDependentCalculator::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: nddoMethod_ 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::CISLinearResponseTimeDependentCalculator::results ( )

finalvirtual

Accessor for the Results stored in this method wrapper.

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

Implements Scine::Core::CalculatorWithReference.

const Utils::Results & Scine::Sparrow::CISLinearResponseTimeDependentCalculator::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::CISLinearResponseTimeDependentCalculator::setReferenceCalculator ( std::shared_ptr< Core::Calculator > method )

final

Sets the ground state method to calculate excited states.

Parameters

method A NDDO method. If the method is not NDDO, an instance InvalidCalculatorTypeForRHFCIS is thrown.

template<Utils::Reference restrictedness>

Utils::ElectronicTransitionResult Scine::Sparrow::CISLinearResponseTimeDependentCalculator::solve	(	Utils::SpinAdaptedContainer< restrictedness, Eigen::VectorXd >	energyDifferenceVector,
		int	numberOfEnergyLevels = `0`,
		int	initialSubspaceDimension = `0`,
		Utils::SpinTransition	spinBlock = `Utils::SpinTransition::Singlet`
	)

Solves the first roots of the CIS Matrix in a direct way.

Parameters

numberOfEnergyLevels The desired amount of energy levels to compute. If equal to 0 then all the energy levels are calculated.

Returns: A pair of a Eigen::VectorXd containing the eigenvalues and a correspondingly sorted Eigen::MatrixXd containing the eigenvectors. This function calculates the first roots of the CIS matrix in a direct way, i.e. directly from the AO integrals without any storage of the CIS matrix or 2-index transformation of the AO integrals to MO integrals.

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

src/Sparrow/Sparrow/Implementations/Nddo/TimeDependent/LinearResponse/CISLinearResponseTimeDependentCalculator.h
src/Sparrow/Sparrow/Implementations/Nddo/TimeDependent/LinearResponse/CISLinearResponseTimeDependentCalculator.cpp

Public Member Functions

Static Public Attributes

Member Function Documentation