sisi4s::CcsdPerturbativeTriples Class Reference

Caclulates perturbative triples correction. More...

#include <CcsdPerturbativeTriples.hpp>

Inheritance diagram for sisi4s::CcsdPerturbativeTriples:

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Public Member Functions
virtual std::string	getName ()
	CcsdPerturbativeTriples (std::vector< Argument > const &argumentList)
virtual	~CcsdPerturbativeTriples ()
virtual void	run ()
	Calculates perturbative triples correction. Routine based on Helgaker book.
virtual void	dryRun ()
	Dry run for perturbative triples correction based on Helgaker book.
Public Member Functions inherited from sisi4s::Algorithm
	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)

Static Public Attributes
static sisi4s::AlgorithmRegistrar< CcsdPerturbativeTriples >	registrar_

Protected Member Functions
void	sliceTensors ()
Tensor< double > &	getSinglesContribution (const Map< 3 > &)
Tensor< double > &	getDoublesContribution (const Map< 3 > &)
Tensor< double > &	getEnergyDenominator (const Map< 3 > &)

Protected Attributes
int	No
int	Nv
Tensor< double > *	SVabc
Tensor< double > *	DVabc
Tensor< double > *	realGammaFab
Tensor< double > *	imagGammaFab
SlicedCtfTensor *	Tai
SlicedCtfTensor *	Tabij
SlicedCtfTensor *	Tabil
SlicedCtfTensor *	Vabij
SlicedCtfTensor *	Vijla
SlicedCtfTensor *	realGammaFai
SlicedCtfTensor *	imagGammaFai

Additional Inherited Members
Public Attributes inherited from sisi4s::Algorithm
std::string	note
bool	fallible = false
std::map< std::string, std::string >	arguments

Detailed Description

Caclulates perturbative triples correction.

Constructor & Destructor Documentation

CcsdPerturbativeTriples()

CcsdPerturbativeTriples::CcsdPerturbativeTriples

(

std::vector< Argument > const &

argumentList

)

~CcsdPerturbativeTriples()

CcsdPerturbativeTriples::~CcsdPerturbativeTriples ( )

virtual

Member Function Documentation

dryRun()

void CcsdPerturbativeTriples::dryRun ( )

virtual

Dry run for perturbative triples correction based on Helgaker book.

Reimplemented from sisi4s::Algorithm.

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getDoublesContribution()

Tensor< double > & CcsdPerturbativeTriples::getDoublesContribution ( const Map< 3 > &  i )

protected

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getEnergyDenominator()

Tensor< double > & CcsdPerturbativeTriples::getEnergyDenominator ( const Map< 3 > &  i )

protected

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getName()

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

inlinevirtual

Implements sisi4s::Algorithm.

getSinglesContribution()

Tensor< double > & CcsdPerturbativeTriples::getSinglesContribution ( const Map< 3 > &  i )

protected

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run()

void CcsdPerturbativeTriples::run ( )

virtual

Calculates perturbative triples correction. Routine based on Helgaker book.

Implements sisi4s::Algorithm.

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sliceTensors()

void CcsdPerturbativeTriples::sliceTensors ( )

protected

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Member Data Documentation

DVabc

Tensor<double> * sisi4s::CcsdPerturbativeTriples::DVabc

protected

imagGammaFab

Tensor<double> * sisi4s::CcsdPerturbativeTriples::imagGammaFab

protected

imagGammaFai

SlicedCtfTensor * sisi4s::CcsdPerturbativeTriples::imagGammaFai

protected

No

int sisi4s::CcsdPerturbativeTriples::No

protected

Nv

int sisi4s::CcsdPerturbativeTriples::Nv

protected

realGammaFab

Tensor<double>* sisi4s::CcsdPerturbativeTriples::realGammaFab

protected

realGammaFai

SlicedCtfTensor * sisi4s::CcsdPerturbativeTriples::realGammaFai

protected

registrar_

sisi4s::AlgorithmRegistrar< CcsdPerturbativeTriples > CcsdPerturbativeTriples::registrar_

static

SVabc

Tensor<double>* sisi4s::CcsdPerturbativeTriples::SVabc

protected

Tabij

SlicedCtfTensor * sisi4s::CcsdPerturbativeTriples::Tabij

protected

Tabil

SlicedCtfTensor * sisi4s::CcsdPerturbativeTriples::Tabil

protected

Tai

SlicedCtfTensor* sisi4s::CcsdPerturbativeTriples::Tai

protected

Vabij

SlicedCtfTensor* sisi4s::CcsdPerturbativeTriples::Vabij

protected

Vijla

SlicedCtfTensor * sisi4s::CcsdPerturbativeTriples::Vijla

protected

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

• CcsdPerturbativeTriples.hpp
• CcsdPerturbativeTriples.cxx