sisi4s::Algorithm Class Reference

#include <Algorithm.hpp>

Inherited by sisi4s::ApproximateCoulombVertex, sisi4s::ApproximateParticleHoleCoulombVertex, sisi4s::BasisSetExtrapolation, sisi4s::CcsdDiagrammaticDecomposition, sisi4s::CcsdEquationOfMotionDavidson, sisi4s::CcsdPerturbativeTriples, sisi4s::CcsdPerturbativeTriplesComplex, sisi4s::CcsdtEquationOfMotionDavidson, sisi4s::ClusterSinglesDoublesAlgorithm, sisi4s::ComplexTensorContraction, sisi4s::ComplexTensorNorm, sisi4s::ComplexTensorReader, sisi4s::ComplexTensorSum, sisi4s::ComplexTensorWriter, sisi4s::CoulombIntegralsFromGaussian, sisi4s::CoulombIntegralsFromRotatedCoulombIntegrals, sisi4s::CoulombIntegralsFromVertex, sisi4s::CoulombVertexDecomposition, sisi4s::CoulombVertexFromFactors, sisi4s::CoulombVertexReader, sisi4s::CoulombVertexSingularVectors, sisi4s::DefineHolesAndParticles, sisi4s::Delete, sisi4s::DoublesAmplitudesDecomposition, sisi4s::DoublesAmplitudesFromVertex, sisi4s::Exit, sisi4s::FcidumpReader, sisi4s::FcidumpWriter, sisi4s::FiniteSizeCorrection, sisi4s::FockMatrixFromCoulombIntegrals, sisi4s::FromComplexTensor, sisi4s::GenerateRandomComplexMatrix, sisi4s::GenerateRandomMatrix, sisi4s::GenerateRandomTensor, sisi4s::HartreeFockFromCoulombIntegrals, sisi4s::HartreeFockFromGaussian, sisi4s::MeanCorrelationHoleDepth, sisi4s::MoReader, sisi4s::Mp2NaturalOrbitals, sisi4s::NaturalTransitionOrbitalsFromRhoAI, sisi4s::Nop, sisi4s::NuclearRepulsionEnergy, sisi4s::OneBodyFromGaussian, sisi4s::OneBodyRotation, sisi4s::PQRSCoulombIntegralsToVertex, sisi4s::ParenthesisTriples, sisi4s::ParticleHoleCoulombVertexDecomposition, sisi4s::ParticleHoleCoulombVertexFromFactors, sisi4s::ParticleHoleCoulombVertexReader, sisi4s::ParticleHoleCoulombVertexSingularVectors, sisi4s::PerturbativeTriples, sisi4s::PseudoInverse, sisi4s::Read, sisi4s::SingleParticleOccupancies, sisi4s::SliceCoulombVertex, sisi4s::TensorAntisymmetrizer, sisi4s::TensorAntisymmetrizer2, sisi4s::TensorContraction, sisi4s::TensorGetMax, sisi4s::TensorNorm, sisi4s::TensorReader, sisi4s::TensorReduceijij, sisi4s::TensorSlicer, sisi4s::TensorSum, sisi4s::TensorUnrestricter, sisi4s::TensorWriter, sisi4s::UCcsdEAEquationOfMotionDavidson, sisi4s::UCcsdIPEquationOfMotionDavidson, sisi4s::UPerturbativeTriples, sisi4s::UegVertexGenerator, sisi4s::UnrestrictedCIS, sisi4s::UnrestrictedEquationOfMotionSinglesFromRpa, and sisi4s::Write.

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Public Member Functions
	Algorithm (std::vector< Argument > const &argumentList)
virtual	~Algorithm ()
virtual std::string	getName ()=0
virtual void	run ()=0
virtual void	dryRun ()
	The dryRun estimates resource consumption, especially memory and processor time.
bool	isArgumentGiven (std::string const &argumentName)
std::string	getTextArgument (std::string const &argumentName)
std::string	getTextArgument (std::string const &argumentName, std::string const &defaultValue)
bool	getBooleanArgument (std::string const &name)
bool	getBooleanArgument (std::string const &name, bool const &defaultValue)
int64_t	getIntegerArgument (std::string const &argumentName)
int64_t	getIntegerArgument (std::string const &argumentName, int64_t const defaultValue)
real	getRealArgument (std::string const &argumentName)
real	getRealArgument (std::string const &argumentName, real const defaultValue)
template<typename F = real, typename T = Tensor<F>>
T *	getTensorArgument (std::string const &argumentName)
template<typename F = real, typename C = std::vector<F>>
C *	getContainerArgument (std::string const &argumentName)
template<typename F = real, typename C = std::vector<F>>
void	allocateContainerArgument (std::string const &argumentName, C *container)
std::vector< std::string >	getGivenArgumentNames () const
void	checkArgumentsOrDie (const std::vector< std::string > args) const
template<typename F = real, typename T = Tensor<F>>
void	allocatedTensorArgument (std::string const &argumentName, T *tensor)
	Specifies the location of an output tensor data.
void	setRealArgument (std::string const &argumentName, real const value)
void	setIntegerArgument (std::string const &argumentName, int const value)
real	getRealArgumentFromInteger (IntegerData *data)
real	getRealArgumentFromTensor (TensorData< real > *data)
template<typename F = real, typename T = Tensor<F>>
T *	getTensorArgumentFromReal (RealData *realData)
	Converts the given real data into a scalar tensor.
Data *	getArgumentData (std::string const &argumentName)

Public Attributes
std::string	note
bool	fallible = false
std::map< std::string, std::string >	arguments

Constructor & Destructor Documentation

Algorithm()

Algorithm::Algorithm

(

std::vector< Argument > const &

argumentList

)

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~Algorithm()

Algorithm::~Algorithm ( )

virtual

Member Function Documentation

allocateContainerArgument()

template<typename F , typename C >

void Algorithm::allocateContainerArgument	(	std::string const &	argumentName,
		C *	container
	)

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allocatedTensorArgument()

template<typename F , typename T >

template void Algorithm::allocatedTensorArgument< Complex64, DryScalar< Complex64 > >	(	std::string const &	argumentName,
		T *	tensor
	)

Specifies the location of an output tensor data.

Parameters

[in]	argumentName	The argument name as specified in the sisi4s file
[in]	tensor	The reference of the tensor data allocated by the caller and later freed by the system if not needed any further.

Note

often explicit instantiation may be necessary, e.g.

allocatedTensorArgument<complex>(complexTensor);

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checkArgumentsOrDie()

void sisi4s::Algorithm::checkArgumentsOrDie ( const std::vector< std::string >  args ) const

inline

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dryRun()

void Algorithm::dryRun ( )

virtual

The dryRun estimates resource consumption, especially memory and processor time.

Reimplemented in sisi4s::ApproximateCoulombVertex, sisi4s::ApproximateParticleHoleCoulombVertex, sisi4s::CcsdPerturbativeTriples, sisi4s::CcsdPerturbativeTriplesComplex, sisi4s::CoulombIntegralsFromVertex, sisi4s::CoulombVertexDecomposition, sisi4s::CoulombVertexFromFactors, sisi4s::CoulombVertexReader, sisi4s::CoulombVertexSingularVectors, sisi4s::Delete, sisi4s::DoublesAmplitudesDecomposition, sisi4s::DoublesAmplitudesFromVertex, sisi4s::FiniteSizeCorrection, sisi4s::ParenthesisTriples, sisi4s::ParticleHoleCoulombVertexDecomposition, sisi4s::ParticleHoleCoulombVertexFromFactors, sisi4s::ParticleHoleCoulombVertexReader, sisi4s::ParticleHoleCoulombVertexSingularVectors, sisi4s::PerturbativeTriples, sisi4s::SingleParticleOccupancies, sisi4s::SliceCoulombVertex, and sisi4s::UPerturbativeTriples.

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getArgumentData()

Data * Algorithm::getArgumentData

(

std::string const &

argumentName

)

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getBooleanArgument() [1/2]

bool Algorithm::getBooleanArgument

(

std::string const &

name

)

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getBooleanArgument() [2/2]

bool Algorithm::getBooleanArgument	(	std::string const &	name,
		bool const &	defaultValue
	)

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getContainerArgument()

template<typename F , typename C >

C * Algorithm::getContainerArgument

(

std::string const &

argumentName

)

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getGivenArgumentNames()

std::vector< std::string > sisi4s::Algorithm::getGivenArgumentNames ( ) const

inline

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getIntegerArgument() [1/2]

int64_t Algorithm::getIntegerArgument

(

std::string const &

argumentName

)

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getIntegerArgument() [2/2]

int64_t Algorithm::getIntegerArgument	(	std::string const &	argumentName,
		int64_t const	defaultValue
	)

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getName()

virtual std::string sisi4s::Algorithm::getName ( )

pure virtual

Implemented in sisi4s::ApproximateCoulombVertex, sisi4s::ApproximateParticleHoleCoulombVertex, sisi4s::BasisSetExtrapolation, sisi4s::DefineHolesAndParticles, sisi4s::CcsdDiagrammaticDecomposition, sisi4s::CcsdEnergyFromCoulombIntegrals, sisi4s::CcsdEnergyFromCoulombIntegralsReference, sisi4s::CcsdEquationOfMotionDavidson, sisi4s::CcsdPerturbativeTriples, sisi4s::CcsdPerturbativeTriplesComplex, sisi4s::CcsdtEnergyFromCoulombIntegrals, sisi4s::CcsdtEquationOfMotionDavidson, sisi4s::ComplexTensorContraction, sisi4s::ComplexTensorNorm, sisi4s::ComplexTensorReader, sisi4s::ComplexTensorSum, sisi4s::ComplexTensorWriter, sisi4s::CoulombIntegralsFromGaussian, sisi4s::CoulombIntegralsFromRotatedCoulombIntegrals, sisi4s::CoulombIntegralsFromVertex, sisi4s::CoulombVertexDecomposition, sisi4s::CoulombVertexFromFactors, sisi4s::CoulombVertexReader, sisi4s::CoulombVertexSingularVectors, sisi4s::Delete, sisi4s::DoublesAmplitudesDecomposition, sisi4s::DoublesAmplitudesFromVertex, sisi4s::DrccdEnergyFromCoulombIntegrals, sisi4s::Exit, sisi4s::FcidumpReader, sisi4s::FcidumpWriter, sisi4s::FiniteSizeCorrection, sisi4s::FockMatrixFromCoulombIntegrals, sisi4s::FromComplexTensor, sisi4s::GenerateRandomComplexMatrix, sisi4s::GenerateRandomMatrix, sisi4s::GenerateRandomTensor, sisi4s::HartreeFockFromCoulombIntegrals, sisi4s::HartreeFockFromGaussian, sisi4s::MeanCorrelationHoleDepth, sisi4s::MoReader, sisi4s::Mp2NaturalOrbitals, sisi4s::NaturalTransitionOrbitalsFromRhoAI, sisi4s::Nop, sisi4s::NuclearRepulsionEnergy, sisi4s::OneBodyFromGaussian, sisi4s::OneBodyRotation, sisi4s::ParenthesisTriples, sisi4s::ParticleHoleCoulombVertexDecomposition, sisi4s::ParticleHoleCoulombVertexFromFactors, sisi4s::ParticleHoleCoulombVertexReader, sisi4s::ParticleHoleCoulombVertexSingularVectors, sisi4s::PerturbativeTriples, sisi4s::PQRSCoulombIntegralsToVertex, sisi4s::PseudoInverse, sisi4s::Read, sisi4s::Write, sisi4s::SingleParticleOccupancies, sisi4s::SliceCoulombVertex, sisi4s::TensorAntisymmetrizer, sisi4s::TensorAntisymmetrizer2, sisi4s::TensorContraction, sisi4s::TensorGetMax, sisi4s::TensorNorm, sisi4s::TensorReader, sisi4s::TensorReduceijij, sisi4s::TensorSlicer, sisi4s::TensorSum, sisi4s::TensorUnrestricter, sisi4s::TensorWriter, sisi4s::UccsdAmplitudesFromCoulombIntegrals, sisi4s::UCcsdEAEquationOfMotionDavidson, sisi4s::UCcsdIPEquationOfMotionDavidson, sisi4s::UccsdtAmplitudesFromCoulombIntegrals, sisi4s::UccsdtqAmplitudesFromCoulombIntegrals, sisi4s::UegVertexGenerator, sisi4s::UnrestrictedCIS, sisi4s::UnrestrictedEquationOfMotionSinglesFromRpa, sisi4s::UPerturbativeTriples, and sisi4s::UrpaAmplitudesFromCoulombIntegrals.

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getRealArgument() [1/2]

sisi4s::real Algorithm::getRealArgument

(

std::string const &

argumentName

)

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getRealArgument() [2/2]

sisi4s::real Algorithm::getRealArgument	(	std::string const &	argumentName,
		real const	defaultValue
	)

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getRealArgumentFromInteger()

sisi4s::real Algorithm::getRealArgumentFromInteger

(

IntegerData *

data

)

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getRealArgumentFromTensor()

sisi4s::real Algorithm::getRealArgumentFromTensor

(

TensorData< real > *

data

)

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getTensorArgument()

template<typename F , typename T >

template DryTensor< Complex64 > * Algorithm::getTensorArgument< Complex64, DryTensor< Complex64 > >

(

std::string const &

argumentName

)

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getTensorArgumentFromReal()

template<typename F , typename T >

template DryTensor< Complex64 > * Algorithm::getTensorArgumentFromReal< Complex64, DryTensor< Complex64 > >

(

RealData *

realData

)

Converts the given real data into a scalar tensor.

getTextArgument() [1/2]

std::string Algorithm::getTextArgument

(

std::string const &

argumentName

)

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getTextArgument() [2/2]

std::string Algorithm::getTextArgument	(	std::string const &	argumentName,
		std::string const &	defaultValue
	)

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isArgumentGiven()

bool Algorithm::isArgumentGiven

(

std::string const &

argumentName

)

run()

virtual void sisi4s::Algorithm::run ( )

pure virtual

Implemented in sisi4s::ApproximateCoulombVertex, sisi4s::ApproximateParticleHoleCoulombVertex, sisi4s::BasisSetExtrapolation, sisi4s::DefineHolesAndParticles, sisi4s::CcsdDiagrammaticDecomposition, sisi4s::CcsdEquationOfMotionDavidson, sisi4s::CcsdEquationOfMotionDavidson, sisi4s::CcsdPerturbativeTriples, sisi4s::CcsdPerturbativeTriplesComplex, sisi4s::CcsdtEquationOfMotionDavidson, sisi4s::CcsdtEquationOfMotionDavidson, sisi4s::ClusterSinglesDoublesAlgorithm, sisi4s::ClusterSinglesDoublesAlgorithm, sisi4s::ClusterSinglesDoublesTriplesAlgorithm, sisi4s::ClusterSinglesDoublesTriplesAlgorithm, sisi4s::ClusterSinglesDoublesTriplesQuadruplesAlgorithm, sisi4s::ClusterSinglesDoublesTriplesQuadruplesAlgorithm, sisi4s::ComplexTensorContraction, sisi4s::ComplexTensorNorm, sisi4s::ComplexTensorReader, sisi4s::ComplexTensorSum, sisi4s::ComplexTensorWriter, sisi4s::CoulombIntegralsFromGaussian, sisi4s::CoulombIntegralsFromRotatedCoulombIntegrals, sisi4s::CoulombIntegralsFromVertex, sisi4s::CoulombVertexDecomposition, sisi4s::CoulombVertexFromFactors, sisi4s::CoulombVertexReader, sisi4s::CoulombVertexSingularVectors, sisi4s::Delete, sisi4s::DoublesAmplitudesDecomposition, sisi4s::DoublesAmplitudesFromVertex, sisi4s::Exit, sisi4s::FcidumpReader, sisi4s::FcidumpWriter, sisi4s::FiniteSizeCorrection, sisi4s::FockMatrixFromCoulombIntegrals, sisi4s::FromComplexTensor, sisi4s::GenerateRandomComplexMatrix, sisi4s::GenerateRandomMatrix, sisi4s::GenerateRandomTensor, sisi4s::HartreeFockFromCoulombIntegrals, sisi4s::HartreeFockFromGaussian, sisi4s::MeanCorrelationHoleDepth, sisi4s::MoReader, sisi4s::Mp2NaturalOrbitals, sisi4s::NaturalTransitionOrbitalsFromRhoAI, sisi4s::NaturalTransitionOrbitalsFromRhoAI, sisi4s::Nop, sisi4s::NuclearRepulsionEnergy, sisi4s::OneBodyFromGaussian, sisi4s::OneBodyRotation, sisi4s::ParenthesisTriples, sisi4s::ParticleHoleCoulombVertexDecomposition, sisi4s::ParticleHoleCoulombVertexFromFactors, sisi4s::ParticleHoleCoulombVertexReader, sisi4s::ParticleHoleCoulombVertexSingularVectors, sisi4s::PerturbativeTriples, sisi4s::PQRSCoulombIntegralsToVertex, sisi4s::PseudoInverse, sisi4s::Read, sisi4s::Write, sisi4s::SingleParticleOccupancies, sisi4s::SliceCoulombVertex, sisi4s::TensorAntisymmetrizer, sisi4s::TensorAntisymmetrizer2, sisi4s::TensorContraction, sisi4s::TensorGetMax, sisi4s::TensorNorm, sisi4s::TensorReader, sisi4s::TensorReduceijij, sisi4s::TensorSlicer, sisi4s::TensorSum, sisi4s::TensorUnrestricter, sisi4s::TensorWriter, sisi4s::UccsdAmplitudesFromCoulombIntegrals, sisi4s::UCcsdEAEquationOfMotionDavidson, sisi4s::UCcsdEAEquationOfMotionDavidson, sisi4s::UCcsdIPEquationOfMotionDavidson, sisi4s::UCcsdIPEquationOfMotionDavidson, sisi4s::UccsdtAmplitudesFromCoulombIntegrals, sisi4s::UccsdtqAmplitudesFromCoulombIntegrals, sisi4s::UegVertexGenerator, sisi4s::UegVertexGenerator, sisi4s::UnrestrictedCIS, sisi4s::UnrestrictedEquationOfMotionSinglesFromRpa, sisi4s::UnrestrictedEquationOfMotionSinglesFromRpa, and sisi4s::UPerturbativeTriples.

setIntegerArgument()

void Algorithm::setIntegerArgument	(	std::string const &	argumentName,
		int const	value
	)

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setRealArgument()

void Algorithm::setRealArgument	(	std::string const &	argumentName,
		real const	value
	)

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Member Data Documentation

arguments

std::map<std::string, std::string> sisi4s::Algorithm::arguments

fallible

bool sisi4s::Algorithm::fallible = false

note

std::string sisi4s::Algorithm::note

---

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

• Algorithm.hpp
• Algorithm.cxx