#include <DMRGSCFmatrix.h>

Inheritance diagram for CheMPS2::DMRGSCFmatrix:

Collaboration diagram for CheMPS2::DMRGSCFmatrix:

Public Member Functions
	DMRGSCFmatrix (const DMRGSCFindices *iHandler)
	Constructor. More...

virtual	~DMRGSCFmatrix ()
	Destructor.

void	clear ()
	Clear the matrix.

void	identity ()
	Make this matrix the identity matrix.

void	set (const int irrep, const int p, const int q, const double val)
	Set an element. More...

double	get (const int irrep, const int p, const int q) const
	Get an element. More...

double *	getBlock (const int irrep)
	Get a matrix block. More...

double	rms_deviation (const DMRGSCFmatrix *other) const
	Get the RMS deviation with another DMRGSCFmatrix. More...

Static Public Member Functions
static void	write (const string filename, const DMRGSCFindices idx, double *storage)
	Write a DMRGSCFmatrix to disk. More...

static void	read (const string filename, const int n_irreps, double **storage)
	Read the DMRGSCFmatrix from disk. More...

Protected Attributes
const DMRGSCFindices *	iHandler
	The information on the occupied, active, and virtual spaces.

double **	entries
	The matrix entries.

int	num_irreps
	The number of irreps.

Detailed Description

DMRGSCFmatrix class.

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

Date: January 26, 2015

Container class for DMRGSCF matrices which are blockdiagonal in the irreps.

Definition at line 32 of file DMRGSCFmatrix.h.

Constructor & Destructor Documentation

CheMPS2::DMRGSCFmatrix::DMRGSCFmatrix ( const DMRGSCFindices * iHandler )

Constructor.

Parameters

iHandler The DMRGSCFindices which contain information on the occupied, active, and virtual spaces

Definition at line 30 of file DMRGSCFmatrix.cpp.

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Member Function Documentation

double CheMPS2::DMRGSCFmatrix::get	(	const int	irrep,
		const int	p,
		const int	q
	)		const

Get an element.

Parameters

irrep	The irrep number of the indices
p	The first index (within the symmetry block)
q	The second index (within the symmetry block)

Returns: The requested matrix element

Definition at line 81 of file DMRGSCFmatrix.cpp.

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double * CheMPS2::DMRGSCFmatrix::getBlock ( const int irrep )

Get a matrix block.

Parameters

irrep The irrep number of the matrix block

Returns: Pointer to the requested block

Definition at line 87 of file DMRGSCFmatrix.cpp.

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void CheMPS2::DMRGSCFmatrix::read	(	const string	filename,
		const int	n_irreps,
		double **	storage
	)

static

Read the DMRGSCFmatrix from disk.

Parameters

filename	Filename where the DMRGSCFmatrix is stored
n_irreps	The number of irreps for the symmetry group under consideration
storage	Where the entries of the DMRGSCFmatrix should be loaded to

Definition at line 136 of file DMRGSCFmatrix.cpp.

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double CheMPS2::DMRGSCFmatrix::rms_deviation ( const DMRGSCFmatrix * other ) const

Get the RMS deviation with another DMRGSCFmatrix.

Parameters

other DMRGSCFmatrix to compare to

Returns: The RMS deviation

Definition at line 93 of file DMRGSCFmatrix.cpp.

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void CheMPS2::DMRGSCFmatrix::set	(	const int	irrep,
		const int	p,
		const int	q,
		const double	val
	)

Set an element.

Parameters

irrep	The irrep number of the indices
p	The first index (within the symmetry block)
q	The second index (within the symmetry block)
val	The value to which the element of the matrix should be set

Definition at line 52 of file DMRGSCFmatrix.cpp.

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void CheMPS2::DMRGSCFmatrix::write	(	const string	filename,
		const DMRGSCFindices *	idx,
		double **	storage
	)

static

Write a DMRGSCFmatrix to disk.

Parameters

filename	Filename to store the DMRGSCFmatrix to
idx	DMRGSCFindices which contain the number of orbitals per irrep
storage	Where the entries of the DMRGSCFmatrix are currently stored

Definition at line 111 of file DMRGSCFmatrix.cpp.

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

Public Member Functions

Static Public Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation