RDM1 implementation that performs Anderson mixing of the electron density. Derives directly from RDM1 — no spectral decomposition. More...

#include <RDM1Mixing.h>

Inheritance diagram for dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >:

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Public Types
using	RealType = linearAlgebra::blasLapack::real_type< ValueType >

using	AttrStorage = typename RDM1< ValueType, memorySpace >::AttrStorage

Public Types inherited from dftefe::ksdft::RDM1< ValueType, memorySpace >
using	AttrStorage = std::vector< dftefe::quadrature::QuadratureValuesContainer< double, dftefe::utils::MemorySpace::HOST > >

using	AttrStorageRef = std::reference_wrapper< AttrStorage >

using	AttrStorageConstRef = std::reference_wrapper< const AttrStorage >

Public Member Functions
	RDM1Mixing (MixingScheme< RealType, RealType > &mixingScheme, const size_type mixingHistory, const std::vector< RealType > &jxwDataHost, const double mixingParameter, const bool isAdaptiveMixingParameter, const double spinMixingEnhancementFactor, const SpinMode spinMode, const std::string &xcType, std::shared_ptr< linearAlgebra::LinAlgOpContext< utils::MemorySpace::HOST > > linAlgOpContextHost, const MPI_Comm &mpiCommDomain)
	Constructor. More...

virtual	~RDM1Mixing ()=default

void	setRDM1 (std::shared_ptr< RDM1< ValueType, memorySpace > > rdm1)
	Store rdm1 as a weak_ptr (non-owning). More...

const RDM1< ValueType, memorySpace > &	getRDM1 () const

void	mix ()
	Execute the Anderson mixing pipeline using the stored d_rdm1Ptr. Computes residual = densOut - d_densityInAttrVals, updates the Anderson history, and overwrites d_densityInAttrVals with the mixed density. d_densityInAttrVals must be initialized via setDescriptors() (done in KohnShamDFT constructor) before the first call. No normalization is performed here. More...

void	getDescriptors (const std::set< DensityDescrAttr > &densityAttrs, const std::set< WfcDescrAttr > &wfcAttrs, std::unordered_map< DensityDescrAttr, AttrStorage > &densityAttrVals, std::unordered_map< WfcDescrAttr, AttrStorage > &wfcAttrVals) override
	Returns d_densityInAttrVals (the last mixed in-density). More...

void	setDescriptors (const std::unordered_map< DensityDescrAttr, AttrStorage > &densityAttrVals, const std::unordered_map< WfcDescrAttr, AttrStorage > &wfcAttrVals) override

void	getDensityObs (const std::set< DensityObsAttr > &densityObsAttrs, std::unordered_map< DensityObsAttr, std::vector< std::vector< double > > > &densityObsAttrVals) override

void	setEvalDescrFlag (const bool evalFlag) override

SpinMode	spinMode () const override

bool	isSOC () const override

size_type	getnKSOrbs () const override

std::vector< double >	getkPointCoords () const override

std::vector< double >	getkPointWeights () const override

std::unique_ptr< RDM1< ValueType, memorySpace > >	clone () const override

Public Member Functions inherited from dftefe::ksdft::RDM1< ValueType, memorySpace >
virtual	~RDM1 ()=default
	Default destructor. More...

virtual void	setEvalDescrFlag (const bool evalFlag)=0

virtual void	getDescriptors (const std::set< DensityDescrAttr > &densityAttrs, const std::set< WfcDescrAttr > &wfcAttrs, std::unordered_map< DensityDescrAttr, AttrStorage > &densityAttrVals, std::unordered_map< WfcDescrAttr, AttrStorage > &wfcAttrVals)=0

virtual void	setDescriptors (const std::unordered_map< DensityDescrAttr, AttrStorage > &densityAttrVals, const std::unordered_map< WfcDescrAttr, AttrStorage > &wfcAttrVals)=0

virtual void	getDensityObs (const std::set< DensityObsAttr > &densityObsAttrs, std::unordered_map< DensityObsAttr, std::vector< std::vector< double > > > &densityObsAttrVals)=0

virtual SpinMode	spinMode () const =0

virtual bool	isSOC () const =0

virtual size_type	getnKSOrbs () const =0

virtual std::vector< double >	getkPointCoords () const =0

virtual std::vector< double >	getkPointWeights () const =0

virtual std::unique_ptr< RDM1< ValueType, memorySpace > >	clone () const =0

Private Attributes
std::weak_ptr< RDM1< ValueType, memorySpace > >	d_rdm1Ptr

MixingScheme< RealType, RealType > &	d_mixingScheme

size_type	d_mixingHistory

size_type	d_numElectrons

std::shared_ptr< linearAlgebra::LinAlgOpContext< utils::MemorySpace::HOST > >	d_linAlgOpContextHost

std::reference_wrapper< const MPI_Comm >	d_mpiCommDomain

AttrStorage	d_densityInAttrVals

AttrStorage	d_gradDensityInAttrVals

Detailed Description

template<typename ValueType, dftefe::utils::MemorySpace memorySpace>
class dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >

RDM1 implementation that performs Anderson mixing of the electron density. Derives directly from RDM1 — no spectral decomposition.

setRDM1(rdm1) — stores the RDM1 pointer. mix() — explicit call from KohnShamDFT after each eigensolve. Fetches densOut from d_rdm1Ptr->getDescriptors(), computes residual = densOut - in, and performs Anderson mixing. No normalization is done here; KohnShamDFT normalizes densIn and densOut externally. getDescriptors — returns d_densityInAttrVals (the last mixed in-density).

The caller (KohnShamDFT) owns the MixingScheme object. All mixing variables (rho, mag*, gradRho, gradMag*) are registered in the RDM1Mixing constructor based on spinMode and xcType. d_rdm1Ptr is null until the first setRDM1() call.

Member Typedef Documentation

◆ AttrStorage

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

using dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::AttrStorage = typename RDM1<ValueType, memorySpace>::AttrStorage

◆ RealType

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

using dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::RealType = linearAlgebra::blasLapack::real_type<ValueType>

Constructor & Destructor Documentation

◆ RDM1Mixing()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::RDM1Mixing	(	MixingScheme< RealType, RealType > &	mixingScheme,
		const size_type	mixingHistory,
		const std::vector< RealType > &	jxwDataHost,
		const double	mixingParameter,
		const bool	isAdaptiveMixingParameter,
		const double	spinMixingEnhancementFactor,
		const SpinMode	spinMode,
		const std::string &	xcType,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< utils::MemorySpace::HOST > >	linAlgOpContextHost,
		const MPI_Comm &	mpiCommDomain
	)

Constructor.

Parameters

mixingScheme	Anderson mixing scheme owned by the caller. RDM1Mixing calls addVariableToInHist, addVariableToResidualHist, popOldHistory, computeAndersonMixingCoeff, and mixVariable on it inside mix(). The caller is responsible for calling addMixingVariable() on the scheme before the first setRDM1() call.
mixingHistory	Anderson mixing history length.
mixingParameter	Anderson mixing parameter applied to the charge-density variable (rho, gradRho).
spinMixingEnhancementFactor	Multiplier applied on top of mixingParameter for the spin/magnetization variables (magZ, magY, magX and their gradients). Magnetization typically needs a more aggressive mixing coefficient than the charge density to avoid lagging/oscillating relative to it
xcType	XC functional string (e.g. "GGA-PBE", "LDA-PW"). Used to determine whether gradient density mixing variables (gradRho, gradMag*) should be registered.
linAlgOpContextHost	LinAlg context for HOST-side operations.
mpiCommDomain	MPI communicator.

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◆ ~RDM1Mixing()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

virtual dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::~RDM1Mixing ( )

virtualdefault

Member Function Documentation

◆ clone()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

std::unique_ptr< RDM1< ValueType, memorySpace > > dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::clone

overridevirtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ getDensityObs()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

void dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::getDensityObs	(	const std::set< DensityObsAttr > &	densityObsAttrs,
		std::unordered_map< DensityObsAttr, std::vector< std::vector< double > > > &	densityObsAttrVals
	)

overridevirtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ getDescriptors()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

void dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::getDescriptors	(	const std::set< DensityDescrAttr > &	densityAttrs,
		const std::set< WfcDescrAttr > &	wfcAttrs,
		std::unordered_map< DensityDescrAttr, AttrStorage > &	densityAttrVals,
		std::unordered_map< WfcDescrAttr, AttrStorage > &	wfcAttrVals
	)

overridevirtual

Returns d_densityInAttrVals (the last mixed in-density).

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ getkPointCoords()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

std::vector< double > dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::getkPointCoords

overridevirtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ getkPointWeights()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

std::vector< double > dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::getkPointWeights

overridevirtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ getnKSOrbs()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

size_type dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::getnKSOrbs

overridevirtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ getRDM1()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

const RDM1< ValueType, memorySpace > & dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::getRDM1

◆ isSOC()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

bool dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::isSOC

overridevirtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ mix()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

void dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::mix

Execute the Anderson mixing pipeline using the stored d_rdm1Ptr. Computes residual = densOut - d_densityInAttrVals, updates the Anderson history, and overwrites d_densityInAttrVals with the mixed density. d_densityInAttrVals must be initialized via setDescriptors() (done in KohnShamDFT constructor) before the first call. No normalization is performed here.

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◆ setDescriptors()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

void dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::setDescriptors	(	const std::unordered_map< DensityDescrAttr, AttrStorage > &	densityAttrVals,
		const std::unordered_map< WfcDescrAttr, AttrStorage > &	wfcAttrVals
	)

overridevirtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ setEvalDescrFlag()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

void dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::setEvalDescrFlag ( const bool evalFlag )

overridevirtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ setRDM1()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

void dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::setRDM1 ( std::shared_ptr< RDM1< ValueType, memorySpace > > rdm1 )

Store rdm1 as a weak_ptr (non-owning).

◆ spinMode()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

SpinMode dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::spinMode

overridevirtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

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Member Data Documentation

◆ d_densityInAttrVals

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

AttrStorage dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::d_densityInAttrVals

private

◆ d_gradDensityInAttrVals

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

AttrStorage dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::d_gradDensityInAttrVals

private

◆ d_linAlgOpContextHost

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

std::shared_ptr<linearAlgebra::LinAlgOpContext<utils::MemorySpace::HOST> > dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::d_linAlgOpContextHost

private

◆ d_mixingHistory

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

size_type dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::d_mixingHistory

private

◆ d_mixingScheme

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

MixingScheme<RealType, RealType>& dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::d_mixingScheme

private

◆ d_mpiCommDomain

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

std::reference_wrapper<const MPI_Comm> dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::d_mpiCommDomain

private

◆ d_numElectrons

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

size_type dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::d_numElectrons

private

◆ d_rdm1Ptr

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

std::weak_ptr<RDM1<ValueType, memorySpace> > dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >::d_rdm1Ptr

private

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

src/ksdft/RDM1Mixing.h
src/ksdft/RDM1Mixing.t.cpp

Public Types

Public Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

◆ AttrStorage

◆ RealType

Constructor & Destructor Documentation

◆ RDM1Mixing()

◆ ~RDM1Mixing()

Member Function Documentation

◆ clone()

◆ getDensityObs()

◆ getDescriptors()

◆ getkPointCoords()

◆ getkPointWeights()

◆ getnKSOrbs()

◆ getRDM1()

◆ isSOC()

◆ mix()

◆ setDescriptors()

◆ setEvalDescrFlag()

◆ setRDM1()

◆ spinMode()

Member Data Documentation

◆ d_densityInAttrVals

◆ d_gradDensityInAttrVals

◆ d_linAlgOpContextHost

◆ d_mixingHistory

◆ d_mixingScheme

◆ d_mpiCommDomain

◆ d_numElectrons

◆ d_rdm1Ptr