#include <AuxDensityMatrixAtomicBasis.h>

Inheritance diagram for dftfe::AuxDensityMatrixAtomicBasis< memorySpace >:

Public Member Functions
void	reinit (const AtomicBasis::BasisType basisType, const std::vector< std::pair< std::string, std::vector< double > > > &atomCoords, const std::unordered_map< std::string, std::string > &atomBasisFileNames, const int nSpin, const int maxDerOrder)

void	applyLocalOperations (const std::vector< double > &quadpts, std::unordered_map< DensityDescriptorDataAttributes, std::vector< double > > &densityData) override
	compute local descriptors of the aux basis electron-density representation at the supplied set of points using

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 int iSpin) override

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) batch wise.

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

Private Member Functions
void	evalOverlapMatrixInv ()

std::vector< double > &	getOverlapMatrixInv ()

Private Attributes
int	d_nQuad

int	d_nSpin

std::unique_ptr< AtomicBasis >	d_atomicBasisPtr

AtomicBasisData	d_atomicBasisData

int	d_nBasis

int	d_maxDerOrder

std::vector< double >	d_DM

std::vector< double >	d_SMatrix

std::vector< double >	d_SMatrixInv

std::vector< double >	d_basisWFCInnerProducts

std::vector< double >	d_fValues

int	d_nWFC

int	d_iSpin

Member Function Documentation

◆ applyLocalOperations()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::AuxDensityMatrixAtomicBasis< memorySpace >::applyLocalOperations	(	const std::vector< double > &	Points,
		std::unordered_map< DensityDescriptorDataAttributes, std::vector< double > > &	densityData )

overridevirtual

compute local descriptors of the aux basis electron-density representation at the supplied set of points using

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ evalOverlapMatrixEnd()

template<dftfe::utils::MemorySpace memorySpace>

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

overridevirtual

for MPI accumulation

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ evalOverlapMatrixInv()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::AuxDensityMatrixAtomicBasis< memorySpace >::evalOverlapMatrixInv ( )

private

◆ evalOverlapMatrixStart()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::AuxDensityMatrixAtomicBasis< 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 >.

◆ getOverlapMatrixInv()

template<dftfe::utils::MemorySpace memorySpace>

std::vector< double > & dftfe::AuxDensityMatrixAtomicBasis< memorySpace >::getOverlapMatrixInv ( )

private

◆ projectDensityEnd()

template<dftfe::utils::MemorySpace memorySpace>

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

overridevirtual

for MPI accumulation

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ projectDensityMatrixEnd()

template<dftfe::utils::MemorySpace memorySpace>

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

overridevirtual

for MPI accumulation

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ projectDensityMatrixStart()

template<dftfe::utils::MemorySpace memorySpace>

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

overridevirtual

Parameters

projectionInputs is a map from string to inputs needed for projection. eg - projectionInputsReal["quadpts"], projectionInputsReal["quadWt"], projectionInputsDataType["psiFunc"], projectionInputsReal["fValues"]

psiFunc The SCF wave function or eigen function in FE Basis. psiFunc(quad_index, wfc_index), quad_index is fastest. fValues are the occupancies.

Parameters

iSpin indicates up (iSpin = 0) or down (iSpin = 0) spin.

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ projectDensityStart()

template<dftfe::utils::MemorySpace memorySpace>

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

overridevirtual

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

Implements dftfe::AuxDensityMatrix< memorySpace >.

◆ reinit()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::AuxDensityMatrixAtomicBasis< memorySpace >::reinit	(	const AtomicBasis::BasisType	basisType,
		const std::vector< std::pair< std::string, std::vector< double > > > &	atomCoords,
		const std::unordered_map< std::string, std::string > &	atomBasisFileNames,
		const int	nSpin,
		const int	maxDerOrder )