#include <AuxDensityMatrixFE.h>

Inheritance diagram for dftfe::AuxDensityMatrixFE< memorySpace >:

Public Member Functions
void	setDensityMatrixComponents (const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > &eigenVectorsFlattenedMemSpace, const std::vector< std::vector< double > > &fractionalOccupancies)

void	applyLocalOperations (const std::pair< dftfe::uInt, dftfe::uInt > &quadIndexRange, std::unordered_map< DensityDescriptorDataAttributes, std::vector< double > > &densityData) override
	compute local descriptors of the aux basis electron-density representation at the supplied range of Quadrature index range

void	applyLocalOperations (const std::pair< dftfe::uInt, dftfe::uInt > &quadIndexRange, std::unordered_map< WfcDescriptorDataAttributes, std::vector< double > > &wfcData) override

void	evalOverlapMatrixStart (const std::vector< double > &quadpts, const std::vector< double > &quadWt) override
	Compute aux basis overlap matrix batchwise contribution from supplied set of quadrature points and their associated weights.

void	evalOverlapMatrixEnd (const MPI_Comm &mpiComm) override
	for MPI accumulation

virtual void	projectDensityMatrixStart (const std::unordered_map< std::string, std::vector< dataTypes::number > > &projectionInputsDataType, const std::unordered_map< std::string, std::vector< double > > &projectionInputsReal, const dftfe::Int iSpin) override
	Projects the KS density matrix to aux basis (L2 projection) batch wise.

void	projectDensityMatrixEnd (const MPI_Comm &mpiComm) override
	for MPI accumulation

void	projectDensityStart (const std::unordered_map< std::string, std::vector< double > > &projectionInputs) override
	Projects the quadrature density to aux basis (L2 projection). This is actually a copy call. All the local partition quadrature points must to be passed to this function in one go.

void	projectDensityEnd (const MPI_Comm &mpiComm) override
	for MPI accumulation

const std::vector< std::vector< double > > *	getDensityMatrixComponents_occupancies () const

const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > *	getDensityMatrixComponents_wavefunctions () const

Private Attributes
const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > *	d_eigenVectorsFlattenedMemSpacePtr

const std::vector< std::vector< double > > *	d_fractionalOccupancies

std::vector< double >	d_densityValsTotalAllQuads

std::vector< double >	d_densityValsSpinUpAllQuads

std::vector< double >	d_densityValsSpinDownAllQuads

std::vector< double >	d_gradDensityValsSpinUpAllQuads

std::vector< double >	d_gradDensityValsSpinDownAllQuads

std::vector< double >	d_tauValsTotalAllQuads

std::vector< double >	d_tauValsSpinUpAllQuads

std::vector< double >	d_tauValsSpinDownAllQuads

std::vector< double >	d_quadPointsAll

std::vector< double >	d_quadWeightsAll

Member Function Documentation

◆ applyLocalOperations() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::AuxDensityMatrixFE< memorySpace >::applyLocalOperations	(	const std::pair< dftfe::uInt, dftfe::uInt > &	quadIndexRange,
		std::unordered_map< DensityDescriptorDataAttributes, std::vector< double > > &	densityData )

overridevirtual

compute local descriptors of the aux basis electron-density representation at the supplied range of Quadrature index range

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ applyLocalOperations() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::AuxDensityMatrixFE< memorySpace >::applyLocalOperations	(	const std::pair< dftfe::uInt, dftfe::uInt > &	quadIndexRange,
		std::unordered_map< WfcDescriptorDataAttributes, std::vector< double > > &	wfcData )

overridevirtual

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ evalOverlapMatrixEnd()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::AuxDensityMatrixFE< memorySpace >::evalOverlapMatrixEnd ( const MPI_Comm & mpiComm )

overridevirtual

for MPI accumulation

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ evalOverlapMatrixStart()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::AuxDensityMatrixFE< memorySpace >::evalOverlapMatrixStart	(	const std::vector< double > &	quadpts,
		const std::vector< double > &	quadWt )

overridevirtual

Compute aux basis overlap matrix batchwise contribution from supplied set of quadrature points and their associated weights.

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ getDensityMatrixComponents_occupancies()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< std::vector< double > > * dftfe::AuxDensityMatrixFE< memorySpace >::getDensityMatrixComponents_occupancies ( ) const

◆ getDensityMatrixComponents_wavefunctions()

template<dftfe::utils::MemorySpace memorySpace>

const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > * dftfe::AuxDensityMatrixFE< memorySpace >::getDensityMatrixComponents_wavefunctions ( ) const

◆ projectDensityEnd()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::AuxDensityMatrixFE< memorySpace >::projectDensityEnd ( const MPI_Comm & mpiComm )

overridevirtual

for MPI accumulation

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ projectDensityMatrixEnd()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::AuxDensityMatrixFE< memorySpace >::projectDensityMatrixEnd ( const MPI_Comm & mpiComm )

overridevirtual

for MPI accumulation

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ projectDensityMatrixStart()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::AuxDensityMatrixFE< memorySpace >::projectDensityMatrixStart	(	const std::unordered_map< std::string, std::vector< dataTypes::number > > &	projectionInputsDataType,
		const std::unordered_map< std::string, std::vector< double > > &	projectionInputsReal,
		const dftfe::Int	iSpin )

overridevirtual

Projects the KS density matrix to aux basis (L2 projection) batch wise.

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ projectDensityStart()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::AuxDensityMatrixFE< memorySpace >::projectDensityStart ( const std::unordered_map< std::string, std::vector< double > > & projectionInputs )

overridevirtual

Projects the quadrature density to aux basis (L2 projection). This is actually a copy call. All the local partition quadrature points must to be passed to this function in one go.

Parameters

projectionInputs is a map from string to inputs needed for projection. projectionInputs["quadpts"], projectionInputs["quadWt"], projectionInputs["densityFunc"] projectionInputs["gradDensityFunc"]

densityFunc The density Values at quad points densityFunc(spin_index, quad_index), quad_index is fastest.

gradDensityFunc The density Values at quad points gradDensityFunc(spin_index, quad_index,dim_index), dim_index is fastest.

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ setDensityMatrixComponents()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::AuxDensityMatrixFE< memorySpace >::setDensityMatrixComponents	(	const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > &	eigenVectorsFlattenedMemSpace,
		const std::vector< std::vector< double > > &	fractionalOccupancies )