Implements the iteration routine for the Ccsd method. Calculates the amplitudes $T_{a}^{i}$ and $T_{ab}^{ij}$ from the Coulomb integrals $V_{ij}^{ab}, V_{bj}^{ai}, V_{kl}^{ij}, V_{ka}^{ij}, V_{ci}^{ab}$ and $V_{cd}^{ab}$ (if given, else slicing and the Coulomb Vertex $\Gamma_{pG}^q$ is used). More...

#include <CcsdEnergyFromCoulombIntegrals.hpp>

Inheritance diagram for sisi4s::CcsdEnergyFromCoulombIntegrals:

Collaboration diagram for sisi4s::CcsdEnergyFromCoulombIntegrals:

Public Member Functions
virtual std::string	getName ()

	CcsdEnergyFromCoulombIntegrals (std::vector< Argument > const &argumentList)

virtual	~CcsdEnergyFromCoulombIntegrals ()

virtual std::string	getAbbreviation ()
	Returns the abbreviation of the routine (CCSD).

Public Member Functions inherited from sisi4s::ClusterSinglesDoublesAlgorithm
	ClusterSinglesDoublesAlgorithm (std::vector< Argument > const &argumentList)

virtual	~ClusterSinglesDoublesAlgorithm ()

virtual void	run ()
	Calculates the energy of a ClusterSinglesDoubles algorithm.

virtual std::string	getAbbreviation ()=0
	Returns the abbreviation of the concrete algorithm, e.g. "Ccd", "Dcd".

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< CcsdEnergyFromCoulombIntegrals >	registrar_

static int64_t constexpr	DEFAULT_SLICE_SIZE = -1

static int64_t constexpr	DEFAULT_DISTINGUISHABLE = 0

Static Public Attributes inherited from sisi4s::ClusterSinglesDoublesAlgorithm
static int constexpr	DEFAULT_MAX_ITERATIONS = 16
	Defines the default number of iterations (16).

static double constexpr	DEFAULT_ENERGY_CONVERGENCE = 1E-6

static double constexpr	DEFAULT_AMPLITUDES_CONVERGENCE = 1E-5

static double constexpr	DEFAULT_LEVEL_SHIFT = 0.0

Protected Member Functions
virtual std::shared_ptr< FockVector< double > >	getResiduum (const int iteration, const std::shared_ptr< const FockVector< double > > &amplitudes)
	Implements the iterate method with the CCSD iteration. Iteration routine taken from So Hirata, et. al. Chem. Phys. Letters, 345, 475 (2001).

virtual std::shared_ptr< FockVector< complex > >	getResiduum (const int iteration, const std::shared_ptr< const FockVector< complex > > &amplitudes)
	Computes and returns the residuum of the given amplitudes.

Protected Member Functions inherited from sisi4s::ClusterSinglesDoublesAlgorithm
template<typename F >
F	run ()

virtual std::shared_ptr< FockVector< double > >	getResiduum (const int iteration, const std::shared_ptr< const FockVector< double > > &amplitudes)=0
	Computes and returns the residuum of the given amplitudes.

virtual std::shared_ptr< FockVector< complex > >	getResiduum (const int iteration, const std::shared_ptr< const FockVector< complex > > &amplitudes)=0
	Computes and returns the residuum of the given amplitudes.

template<typename F >
F	getEnergy (const std::shared_ptr< const FockVector< F > > &amplitdues)
	Computes and returns the energy of the given amplitudes.

template<typename F >
void	estimateAmplitudesFromResiduum (const std::shared_ptr< FockVector< F > > &residuum, const std::shared_ptr< const FockVector< F > > &amplitudes)
	Calculates an improved estimate of the amplitudes provided the given the residuum. $T_{ij\ldots}^{ab\ldots} = \frac{R_{ij\ldots}^{a\ldots}} {-\Delta_{ij\ldots}^{ab\ldots}}$ with $\Delta_{ij\ldots}^{ab\ldots} = \varepsilon_i+\ldots-\varepsilon_a-\ldots$ .

template<typename F >
void	calculateExcitationEnergies (Tensor< F > &D, const std::string &indices)
	Calculates eps_a+eps_b+...-eps_i-eps_j-... into D^ab..._ij...

template<typename F >
void	dryAmplitudesFromResiduum (sisi4s::DryTensor< F > &R)
	Dry run for amplitudesFromResiduum.

template<typename F >
std::shared_ptr< FockVector< F > >	createAmplitudes (std::vector< std::string > amplitudeNames, std::vector< std::vector< TensorIndex > > amplitudeLens, std::vector< std::string > amplitudeIndices)

template<typename F >
void	storeAmplitudes (const std::shared_ptr< const FockVector< F > > &amplitudes, std::vector< std::string > names)

Tensor< double > *	sliceCoupledCoulombIntegrals (const std::shared_ptr< const FockVector< double > > &amplitudes, int a, int b, int integralsSliceSize)
	Calculates and returns one slice Xxycd of the Coulomb integrals $V_{cd}^{ab}$ coupled to the singles amplitudes. The indices x and y are restricted to the range {No+a, ..., No+a+No-1} and {No+b, ..., No+b+No-1}, respectively. The caller is responsible for deleting the dynamically allocated result tensor.

Tensor< complex > *	sliceCoupledCoulombIntegrals (const std::shared_ptr< const FockVector< complex > > &amplitudes, int a, int b, int integralsSliceSize)

Tensor< double > *	sliceAmplitudesFromCoupledCoulombFactors (const std::shared_ptr< const FockVector< double > > &amplitudes, int a, int b, int factorsSliceSize)
	Calculates and returns one slice Fabij of the residuum from the dressed Coulomb factors. The slice is computed from Rx and Ry and are restricted to the range {a, ..., factorsSliceSize+a-1} and {b, ..., factorsSliceSize+b-1}, respectively. The caller is responsible for deleting the dynamically allocated result tensor.

Tensor< complex > *	sliceAmplitudesFromCoupledCoulombFactors (const std::shared_ptr< const FockVector< complex > > &amplitudes, int a, int b, int factorsSliceSize)

template<typename F >
void	sliceIntoResiduum (Tensor< F > &Rxyij, int a0, int b0, Tensor< F > &Rabij)
	Adds the given slice of the residuum tensor Rxyij to the entire residuum tensor Rabij at the respective index range.

std::string	getCapitalizedAbbreviation ()
	The abbreviation of the algorithm in capital letters.

std::string	getDataName (const std::string &type, const std::string &data)

Additional Inherited Members
Public Attributes inherited from sisi4s::Algorithm
std::string	note

bool	fallible = false

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

Detailed Description

Implements the iteration routine for the Ccsd method. Calculates the amplitudes $T_{a}^{i}$ and $T_{ab}^{ij}$ from the Coulomb integrals $V_{ij}^{ab}, V_{bj}^{ai}, V_{kl}^{ij}, V_{ka}^{ij}, V_{ci}^{ab}$ and $V_{cd}^{ab}$ (if given, else slicing and the Coulomb Vertex $\Gamma_{pG}^q$ is used).

Constructor & Destructor Documentation

◆ CcsdEnergyFromCoulombIntegrals()

CcsdEnergyFromCoulombIntegrals::CcsdEnergyFromCoulombIntegrals ( std::vector< Argument > const & argumentList )

◆ ~CcsdEnergyFromCoulombIntegrals()

CcsdEnergyFromCoulombIntegrals::~CcsdEnergyFromCoulombIntegrals ( )

virtual

Member Function Documentation

◆ getAbbreviation()

virtual std::string sisi4s::CcsdEnergyFromCoulombIntegrals::getAbbreviation ( )

inlinevirtual

Returns the abbreviation of the routine (CCSD).

Returns: abbreviation of the routine

Implements sisi4s::ClusterSinglesDoublesAlgorithm.

◆ getName()

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

inlinevirtual

Implements sisi4s::Algorithm.

◆ getResiduum() [1/2]

virtual std::shared_ptr< FockVector< complex > > sisi4s::CcsdEnergyFromCoulombIntegrals::getResiduum	(	const int	iteration,
		const std::shared_ptr< const FockVector< complex > > &	amplitudes
	)

protectedvirtual

Computes and returns the residuum of the given amplitudes.

Implements sisi4s::ClusterSinglesDoublesAlgorithm.

◆ getResiduum() [2/2]

std::shared_ptr< FockVector< double > > CcsdEnergyFromCoulombIntegrals::getResiduum	(	const int	iteration,
		const std::shared_ptr< const FockVector< double > > &	amplitudes
	)

protectedvirtual

Implements the iterate method with the CCSD iteration. Iteration routine taken from So Hirata, et. al. Chem. Phys. Letters, 345, 475 (2001).

Parameters

[in] i Iteration number

Implements sisi4s::ClusterSinglesDoublesAlgorithm.

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Member Data Documentation

◆ DEFAULT_DISTINGUISHABLE

int64_t constexpr sisi4s::CcsdEnergyFromCoulombIntegrals::DEFAULT_DISTINGUISHABLE = 0

staticconstexpr

◆ DEFAULT_SLICE_SIZE

int64_t constexpr sisi4s::CcsdEnergyFromCoulombIntegrals::DEFAULT_SLICE_SIZE = -1

staticconstexpr

◆ registrar_

sisi4s::AlgorithmRegistrar< CcsdEnergyFromCoulombIntegrals > CcsdEnergyFromCoulombIntegrals::registrar_

static

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

Public Member Functions

Static Public Attributes

Protected Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ CcsdEnergyFromCoulombIntegrals()

◆ ~CcsdEnergyFromCoulombIntegrals()

Member Function Documentation

◆ getAbbreviation()

◆ getName()

◆ getResiduum() [1/2]

◆ getResiduum() [2/2]

Member Data Documentation

◆ DEFAULT_DISTINGUISHABLE

◆ DEFAULT_SLICE_SIZE

◆ registrar_