CheMPS2::DIIS Class Reference

#include <DIIS.h>

Public Member Functions
	DIIS (const int numVarsParamIn, const int numVarsErrorIn, const int numVecsIn)
	Constructor. More...
virtual	~DIIS ()
	Destructor.
int	getNumVarsParam () const
	Get the number of variables in the parameter vectors. More...
int	getNumVarsError () const
	Get the number of variables in the error vectors. More...
int	getNumVecs () const
	Get the max. number of parameter and error vectors which are kept. More...
int	getCurrentNumVecs () const
	Get the current number of vectors which are used for DIIS. More...
double *	getLastLinco ()
	Get pointer to the last linco of parameter vectors. More...
void	appendNew (double *newError, double *newParam)
	Append a new error and parameter vector. More...
void	calculateParam (double *newParam)
	Calculate the new parameter vector, based on the just appended error and parameter vectors. More...
void	saveDIIS (const string filename=DMRGSCF_diis_storage_name) const
	Save the DIIS object to disk. More...
void	loadDIIS (const string filename=DMRGSCF_diis_storage_name)
	Load the DIIS object from disk. More...

Detailed Description

DIIS class.

Author

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

Date

July 8, 2014

The DIIS class calculates the new step based on a direct inversion of iterative subspaces (DIIS). Info can be found at

• http://vergil.chemistry.gatech.edu/notes/diis/node3.html
• Yanai, Kurashige, Ghosh, Chan, International Journal of Quantum Chemistry 109, 2178-2190 (2009) [ http://dx.doi.org/10.1002/qua.22099 ].

Definition at line 34 of file DIIS.h.

Constructor & Destructor Documentation

CheMPS2::DIIS::DIIS	(	const int	numVarsParamIn,
		const int	numVarsErrorIn,
		const int	numVecsIn
	)

Constructor.

Parameters

numVarsParamIn	The number of variables in the parameter vectors
numVarsErrorIn	The number of variables in the error vectors
numVecsIn	The max. number of parameter and error vectors

Definition at line 37 of file DIIS.cpp.

Member Function Documentation

void CheMPS2::DIIS::appendNew	(	double *	newError,
		double *	newParam
	)

Append a new error and parameter vector.

Parameters

newError	The new error vector which should be appended
newParam	The new parameter vector which should be appended

Definition at line 74 of file DIIS.cpp.

Here is the caller graph for this function:

void CheMPS2::DIIS::calculateParam

(

double *

newParam

)

Calculate the new parameter vector, based on the just appended error and parameter vectors.

Parameters

newParam

The new parameter vector

Definition at line 103 of file DIIS.cpp.

Here is the caller graph for this function:

int CheMPS2::DIIS::getCurrentNumVecs

(

)

const

Get the current number of vectors which are used for DIIS.

Returns

The current number of vectors which are used for DIIS

Definition at line 70 of file DIIS.cpp.

double * CheMPS2::DIIS::getLastLinco

(

)

Get pointer to the last linco of parameter vectors.

Returns

Pointer to the last linco of parameter vectors

Definition at line 72 of file DIIS.cpp.

int CheMPS2::DIIS::getNumVarsError

(

)

const

Get the number of variables in the error vectors.

Returns

The number of variables in the error vectors

Definition at line 66 of file DIIS.cpp.

int CheMPS2::DIIS::getNumVarsParam

(

)

const

Get the number of variables in the parameter vectors.

Returns

The number of variables in the parameter vectors

Definition at line 64 of file DIIS.cpp.

int CheMPS2::DIIS::getNumVecs

(

)

const

Get the max. number of parameter and error vectors which are kept.

Returns

The max. number of parameter and error vectors which are kept

Definition at line 68 of file DIIS.cpp.

void CheMPS2::DIIS::loadDIIS

(

const string

filename = DMRGSCF_diis_storage_name

)

Load the DIIS object from disk.

Parameters

filename

Filename to load the DIIS checkpoint from

Definition at line 223 of file DIIS.cpp.

Here is the caller graph for this function:

void CheMPS2::DIIS::saveDIIS

(

const string

filename = DMRGSCF_diis_storage_name

)

const

Save the DIIS object to disk.

Parameters

filename

Filename to store the DIIS checkpoint to

Definition at line 165 of file DIIS.cpp.

Here is the caller graph for this function:

---

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

• DIIS.h
• DIIS.cpp