ergo
mat::Purification Class Reference

#include <Purification.h>

List of all members.

Public Types

typedef Tmatrix::VectorType VectorType

Public Member Functions

 Purification (Tmatrix &M, normType const normXmX2, PuriInfo< Treal, VectorType, TdebugPolicy > &info)
 Constructor.
void step ()
void purify ()

Protected Member Functions

void stepComputeInfo (PuriStepInfo< Treal, VectorType, TdebugPolicy > &currentStep)

Protected Attributes

Tmatrix & X
Tmatrix X2
normType const normTruncation
normType const normXmX2
PuriInfo< Treal, VectorType,
TdebugPolicy > & 
info
int niter

Member Typedef Documentation

typedef Tmatrix::VectorType mat::Purification::VectorType

Constructor & Destructor Documentation

mat::Purification::Purification ( Tmatrix &  M,
normType const  normXmX2,
PuriInfo< Treal, VectorType, TdebugPolicy > &  info 
)

Constructor.

Parameters:
MFock/Kohn-Sham matrix (input) Density matrix (output)
normXmX2Norm for calculation of norm of X-X2.
infoPurification information object. Works as input with system size (n), number of occupied orbitals (nocc), and number of allowed multiplications. Outputs all kind of information about the purification process, see PuriInfo.h.

References mat::Time::tic(), info, mat::PuriInfo::getNext(), mat::PuriStepInfo::improveEigInterval(), mat::PuriInfo::getEigFInterval(), mat::Interval::low(), mat::Interval::upp(), X, mat::PuriInfo::getHomoF(), mat::PuriInfo::getLumoF(), mat::PuriInfo::getOptimalThresh(), mat::PuriStepInfo::setChosenThresh(), mat::PuriStepInfo::setMemUsageBeforeTrunc(), normTruncation, mat::PuriStepInfo::setTimeThresh(), mat::Time::toc(), mat::PuriStepInfo::setActualThresh(), mat::Interval::empty(), mat::Interval::increase(), stepComputeInfo(), mat::PuriStepInfo::improveHomoLumo(), and mat::PuriStepInfo::setTimeTotal().


Member Function Documentation

void mat::Purification::purify ( )

Member Data Documentation

PuriInfo<Treal, VectorType, TdebugPolicy>& mat::Purification::info [protected]

Referenced by Purification().

int mat::Purification::niter [protected]

Referenced by Purification().

Tmatrix& mat::Purification::X [protected]

Referenced by Purification().

Tmatrix mat::Purification::X2 [protected]

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