CheMPS2::TwoIndex Class Reference

#include <TwoIndex.h>

Collaboration diagram for CheMPS2::TwoIndex:

Public Member Functions
	TwoIndex (const int nGroup, const int *IrrepSizes)
	Constructor. More...
	TwoIndex (const TwoIndex &)
virtual	~TwoIndex ()
	Destructor. More...
void	set (const int irrep, const int i, const int j, const double val)
	Set an element. More...
double	get (const int irrep, const int i, const int j) const
	Get an element. More...
void	save (const std::string name) const
	Save the TwoIndex object. More...
void	save2 (const std::string name) const
void	read (const std::string name)
	Load the TwoIndex object. More...
void	read2 (const std::string name)
void	reset ()
	set everything to zero More...

Private Attributes
Irreps	SymmInfo
int *	Isizes
double **	storage

Detailed Description

TwoIndex 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 symmetric two-index tensors with Abelian point group symmetry (real character table; see Irreps.h): 1DMs and 1-particle matrix elements.

Definition at line 32 of file TwoIndex.h.

Constructor & Destructor Documentation

CheMPS2::TwoIndex::TwoIndex	(	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 32 of file TwoIndex.cpp.

CheMPS2::TwoIndex::TwoIndex

(

const TwoIndex &

orig

)

Definition at line 46 of file TwoIndex.cpp.

CheMPS2::TwoIndex::~TwoIndex ( )

virtual

Destructor.

Definition at line 64 of file TwoIndex.cpp.

Member Function Documentation

double CheMPS2::TwoIndex::get	(	const int	irrep,
		const int	i,
		const int	j
	)		const

Get an element.

Parameters

irrep	The irrep number (see Irreps.h)
i	The first index (within the symmetry block)
j	The second index (within the symmetry block)

Returns

The value of the matrix element

Definition at line 79 of file TwoIndex.cpp.

void CheMPS2::TwoIndex::read

(

const std::string

name

)

Load the TwoIndex object.

Parameters

name

filename

Definition at line 148 of file TwoIndex.cpp.

void CheMPS2::TwoIndex::read2

(

const std::string

name

)

Definition at line 273 of file TwoIndex.cpp.

void CheMPS2::TwoIndex::reset

(

)

set everything to zero

Definition at line 331 of file TwoIndex.cpp.

void CheMPS2::TwoIndex::save

(

const std::string

name

)

const

Save the TwoIndex object.

Parameters

name

filename

Definition at line 86 of file TwoIndex.cpp.

void CheMPS2::TwoIndex::save2

(

const std::string

name

)

const

Definition at line 208 of file TwoIndex.cpp.

void CheMPS2::TwoIndex::set	(	const int	irrep,
		const int	i,
		const int	j,
		const double	val
	)

Set an element.

Parameters

irrep	The irrep number (see Irreps.h)
i	The first index (within the symmetry block)
j	The second index (within the symmetry block)
val	The value to which the element of the matrix should be set

Definition at line 72 of file TwoIndex.cpp.

Member Data Documentation

int* CheMPS2::TwoIndex::Isizes

private

Definition at line 81 of file TwoIndex.h.

double** CheMPS2::TwoIndex::storage

private

Definition at line 84 of file TwoIndex.h.

Irreps CheMPS2::TwoIndex::SymmInfo

private

Definition at line 78 of file TwoIndex.h.

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

• extern/include/TwoIndex.h
• extern/TwoIndex.cpp