dftfe::AuxDensityMatrixFE< memorySpace > Class Template Reference

#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, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &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, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &wfcData) override
void	evalOverlapMatrixStart (const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadpts, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &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, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &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, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &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
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_densityValsTotalAllQuads
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_densityValsSpinUpAllQuads
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_densityValsSpinDownAllQuads
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_gradDensityValsSpinUpAllQuads
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_gradDensityValsSpinDownAllQuads
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_tauValsTotalAllQuads
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_tauValsSpinUpAllQuads
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_tauValsSpinDownAllQuads
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_quadPointsAll
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	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, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > & 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, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > & 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 dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > & quadpts, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > & 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, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > & 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, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > & 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 )

Member Data Documentation

d_densityValsSpinDownAllQuads

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::AuxDensityMatrixFE< memorySpace >::d_densityValsSpinDownAllQuads

private

d_densityValsSpinUpAllQuads

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::AuxDensityMatrixFE< memorySpace >::d_densityValsSpinUpAllQuads

private

d_densityValsTotalAllQuads

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::AuxDensityMatrixFE< memorySpace >::d_densityValsTotalAllQuads

private

d_eigenVectorsFlattenedMemSpacePtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_fractionalOccupancies

template<dftfe::utils::MemorySpace memorySpace>

const std::vector<std::vector<double> >* dftfe::AuxDensityMatrixFE< memorySpace >::d_fractionalOccupancies

private

d_gradDensityValsSpinDownAllQuads

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::AuxDensityMatrixFE< memorySpace >::d_gradDensityValsSpinDownAllQuads

private

d_gradDensityValsSpinUpAllQuads

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::AuxDensityMatrixFE< memorySpace >::d_gradDensityValsSpinUpAllQuads

private

d_quadPointsAll

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::AuxDensityMatrixFE< memorySpace >::d_quadPointsAll

private

d_quadWeightsAll

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::AuxDensityMatrixFE< memorySpace >::d_quadWeightsAll

private

d_tauValsSpinDownAllQuads

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::AuxDensityMatrixFE< memorySpace >::d_tauValsSpinDownAllQuads

private

d_tauValsSpinUpAllQuads

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::AuxDensityMatrixFE< memorySpace >::d_tauValsSpinUpAllQuads

private

d_tauValsTotalAllQuads

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::AuxDensityMatrixFE< memorySpace >::d_tauValsTotalAllQuads

private

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

• workspace/include/AuxDensityMatrixFE.h