DFT-EFE: dftefe::linearAlgebra::OrthonormalizationFunctions< ValueTypeOperator, ValueTypeOperand, memorySpace > Class Template Reference

DFT-EFE

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#include <OrthonormalizationFunctions.h>

Public Types
using	ValueType = blasLapack::scalar_type< ValueTypeOperator, ValueTypeOperand >

using	RealType = blasLapack::real_type< ValueType >

using	OpContext = OperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >

Public Member Functions
	~OrthonormalizationFunctions ()=default
	Default Destructor. More...

Static Public Member Functions
static OrthonormalizationError	CholeskyGramSchmidt (MultiVector< ValueTypeOperand, memorySpace > &X, MultiVector< ValueType, memorySpace > &orthogonalizedX, const OpContext &B=IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >())

static OrthonormalizationError	MultipassLowdin (MultiVector< ValueTypeOperand, memorySpace > &X, size_type maxPass, RealType shiftTolerance, RealType identityTolerance, MultiVector< ValueType, memorySpace > &orthogonalizedX, const OpContext &B=IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >())

static OrthonormalizationError	ModifiedGramSchmidt (MultiVector< ValueTypeOperand, memorySpace > &X, MultiVector< ValueType, memorySpace > &orthogonalizedX, const OpContext &B=IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >())

Member Typedef Documentation

◆ OpContext

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

using dftefe::linearAlgebra::OrthonormalizationFunctions< ValueTypeOperator, ValueTypeOperand, memorySpace >::OpContext = OperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>

◆ RealType

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

using dftefe::linearAlgebra::OrthonormalizationFunctions< ValueTypeOperator, ValueTypeOperand, memorySpace >::RealType = blasLapack::real_type<ValueType>

◆ ValueType

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

using dftefe::linearAlgebra::OrthonormalizationFunctions< ValueTypeOperator, ValueTypeOperand, memorySpace >::ValueType = blasLapack::scalar_type<ValueTypeOperator, ValueTypeOperand>

Constructor & Destructor Documentation

◆ ~OrthonormalizationFunctions()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

dftefe::linearAlgebra::OrthonormalizationFunctions< ValueTypeOperator, ValueTypeOperand, memorySpace >::~OrthonormalizationFunctions ( )

default

Default Destructor.

Member Function Documentation

◆ CholeskyGramSchmidt()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

OrthonormalizationError dftefe::linearAlgebra::OrthonormalizationFunctions< ValueTypeOperator, ValueTypeOperand, memorySpace >::CholeskyGramSchmidt	(	MultiVector< ValueTypeOperand, memorySpace > &	X,
		MultiVector< ValueType, memorySpace > &	orthogonalizedX,
		const OpContext &	B = `IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>()`
	)

static

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◆ ModifiedGramSchmidt()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

OrthonormalizationError dftefe::linearAlgebra::OrthonormalizationFunctions< ValueTypeOperator, ValueTypeOperand, memorySpace >::ModifiedGramSchmidt	(	MultiVector< ValueTypeOperand, memorySpace > &	X,
		MultiVector< ValueType, memorySpace > &	orthogonalizedX,
		const OpContext &	B = `IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>()`
	)

static

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◆ MultipassLowdin()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace>

OrthonormalizationError dftefe::linearAlgebra::OrthonormalizationFunctions< ValueTypeOperator, ValueTypeOperand, memorySpace >::MultipassLowdin	(	MultiVector< ValueTypeOperand, memorySpace > &	X,
		size_type	maxPass,
		RealType	shiftTolerance,
		RealType	identityTolerance,
		MultiVector< ValueType, memorySpace > &	orthogonalizedX,
		const OpContext &	B = `IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>()`
	)

static

-----------------------—DEBUG ONLY---------------------------— double norm = OrthonormalizationFunctionsInternal:: doesOrthogonalizationPreserveSubspace<ValueTypeOperator, ValueTypeOperand, memorySpace>(copyX, orthogonalizedX, B); -----------------------—DEBUG ONLY---------------------------—

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

src/linearAlgebra/OrthonormalizationFunctions.h
src/linearAlgebra/OrthonormalizationFunctions.t.cpp