#include <FourIndex.h>

Collaboration diagram for CheMPS2::FourIndex:

Public Member Functions
	FourIndex (const int nGroup, const int *IrrepSizes)
	Constructor. More...

	FourIndex (const FourIndex &)

virtual	~FourIndex ()
	Destructor. More...

void	set (const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l, const double val)
	Set an element. More...

void	add (const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l, const double val)
	Add a double to an element. More...

double	get (const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l) const
	Get an element. More...

void	save (const std::string name) const
	Save the FourIndex object. More...

void	save2 (const std::string name) const

void	read (const std::string name)
	Load the FourIndex object. More...

void	read2 (const std::string name)

void	reset ()
	set everything to zero More...

Private Member Functions
long long	calcNumberOfUniqueElements (const bool allocateStorage)

long long	getPointer (const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l) const

long long	getPtrIrrepOrderOK (const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l) const

long long	getPtrAllOK (const int number, const int Icent, const int irrep_i, const int irrep_k, const int i, const int j, const int k, const int l) const

Private Attributes
Irreps	SymmInfo

int *	Isizes

long long *****	storage

long long	arrayLength

double *	theElements

Detailed Description

FourIndex class.

Author: Sebastian Wouters sebas.nosp@m.tian.nosp@m.woute.nosp@m.rs@g.nosp@m.mail..nosp@m.com

Date: February 8, 2013

Container class for four-index tensors with Abelian point group symmetry (real character table; see Irreps.h): 2-particle matrix elements. The four-index tensor element V_ijkl has 8-fold permutation symmetry and is only nonzero when I_i x I_j = I_k x I_l. To clarify the convention, the potential energy is given:
\(\frac{1}{2} \sum\limits_{ijkl\sigma\tau} V_{ijkl} \delta_{I_i \otimes I_j \otimes I_k \otimes I_l, I_{trivial}} \hat{a}_{i \sigma}^{\dagger} \hat{a}_{j \tau}^{\dagger} \hat{a}_{l \tau} \hat{a}_{k \sigma} \).
Hence \( V_{ijkl} = ( ij \mid V \mid kl ) \) in physics notation, i.e. with i and k the same integration coordinate for the electron repulsion integrals.

Definition at line 34 of file FourIndex.h.

Constructor & Destructor Documentation

CheMPS2::FourIndex::FourIndex	(	const int	nGroup,
		const int *	IrrepSizes
	)

Constructor.

Parameters

nGroup	The symmetry group number (see Irreps.h)
IrrepSizes	Array with length the number of irreps of the specified group, containing the number of orbitals of that irrep

Definition at line 33 of file FourIndex.cpp.

CheMPS2::FourIndex::FourIndex ( const FourIndex & orig )

Definition at line 49 of file FourIndex.cpp.

CheMPS2::FourIndex::~FourIndex ( )

virtual

Destructor.

Definition at line 161 of file FourIndex.cpp.

Member Function Documentation

void CheMPS2::FourIndex::add	(	const int	irrep_i,
		const int	irrep_j,
		const int	irrep_k,
		const int	irrep_l,
		const int	i,
		const int	j,
		const int	k,
		const int	l,
		const double	val
	)

Add a double to an element.

Parameters

irrep_i	The irrep number of the first orbital (see Irreps.h)
irrep_j	The irrep number of the second orbital
irrep_k	The irrep number of the third orbital
irrep_l	The irrep number of the fourth orbital
i	The first index (within the symmetry block)
j	The second index (within the symmetry block)
k	The third index (within the symmetry block)
l	The fourth index (within the symmetry block)
val	The value which should be added to the matrixelement

Definition at line 176 of file FourIndex.cpp.

long long CheMPS2::FourIndex::calcNumberOfUniqueElements ( const bool allocateStorage )

private

Definition at line 64 of file FourIndex.cpp.

double CheMPS2::FourIndex::get	(	const int	irrep_i,
		const int	irrep_j,
		const int	irrep_k,
		const int	irrep_l,
		const int	i,
		const int	j,
		const int	k,
		const int	l
	)		const

Get an element.

Parameters

irrep_i	The irrep number of the first orbital (see Irreps.h)
irrep_j	The irrep number of the second orbital
irrep_k	The irrep number of the third orbital
irrep_l	The irrep number of the fourth orbital
i	The first index (within the symmetry block)
j	The second index (within the symmetry block)
k	The third index (within the symmetry block)
l	The fourth index (within the symmetry block)

Definition at line 182 of file FourIndex.cpp.

long long CheMPS2::FourIndex::getPointer	(	const int	irrep_i,
		const int	irrep_j,
		const int	irrep_k,
		const int	irrep_l,
		const int	i,
		const int	j,
		const int	k,
		const int	l
	)		const

private

Definition at line 188 of file FourIndex.cpp.

long long CheMPS2::FourIndex::getPtrAllOK	(	const int	number,
		const int	Icent,
		const int	irrep_i,
		const int	irrep_k,
		const int	i,
		const int	j,
		const int	k,
		const int	l
	)		const

private

Definition at line 303 of file FourIndex.cpp.

long long CheMPS2::FourIndex::getPtrIrrepOrderOK	(	const int	irrep_i,
		const int	irrep_j,
		const int	irrep_k,
		const int	irrep_l,
		const int	i,
		const int	j,
		const int	k,
		const int	l
	)		const

private

Definition at line 230 of file FourIndex.cpp.

void CheMPS2::FourIndex::read ( const std::string name )

Load the FourIndex object.

Parameters

name filename

Definition at line 445 of file FourIndex.cpp.

void CheMPS2::FourIndex::read2 ( const std::string name )

Definition at line 504 of file FourIndex.cpp.

void CheMPS2::FourIndex::reset ( )

set everything to zero

Definition at line 561 of file FourIndex.cpp.

void CheMPS2::FourIndex::save ( const std::string name ) const

Save the FourIndex object.

Parameters

name filename

Definition at line 324 of file FourIndex.cpp.

void CheMPS2::FourIndex::save2 ( const std::string name ) const

Definition at line 383 of file FourIndex.cpp.

void CheMPS2::FourIndex::set	(	const int	irrep_i,
		const int	irrep_j,
		const int	irrep_k,
		const int	irrep_l,
		const int	i,
		const int	j,
		const int	k,
		const int	l,
		const double	val
	)

Set an element.

Parameters

irrep_i	The irrep number of the first orbital (see Irreps.h)
irrep_j	The irrep number of the second orbital
irrep_k	The irrep number of the third orbital
irrep_l	The irrep number of the fourth orbital
i	The first index (within the symmetry block)
j	The second index (within the symmetry block)
k	The third index (within the symmetry block)
l	The fourth index (within the symmetry block)
val	The value to which the element of the matrix should be set

Definition at line 170 of file FourIndex.cpp.

Member Data Documentation

long long CheMPS2::FourIndex::arrayLength

private

Definition at line 133 of file FourIndex.h.

int* CheMPS2::FourIndex::Isizes

private

Definition at line 103 of file FourIndex.h.

long long***** CheMPS2::FourIndex::storage

private

Definition at line 127 of file FourIndex.h.

Irreps CheMPS2::FourIndex::SymmInfo

private

Definition at line 100 of file FourIndex.h.

double* CheMPS2::FourIndex::theElements

private

Definition at line 136 of file FourIndex.h.

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

extern/include/FourIndex.h
extern/FourIndex.cpp

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation