#include <atomCenteredPostProcessing.h>

Public Member Functions
	atomCenteredOrbitalsPostProcessing (const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const std::string &scratchFolderName, const std::set< unsigned int > &atomTypes, const bool reproducibleOutput, const int verbosity, const bool useDevice, const dftParameters *dftParamsPtr)

void	initialise (std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, dftfe::utils::MemorySpace::HOST > > basisOperationsHostPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > BLASWrapperPtrHost, unsigned int sparsityPatternQuadratureId, unsigned int nlpspQuadratureId, const std::vector< std::vector< double > > &atomLocations, unsigned int numEigenValues)
	Initialises all the data members with addresses/values to/of dftClass.

void	initialiseNonLocalContribution (const std::vector< std::vector< double > > &atomLocations, const std::vector< int > &imageIds, const std::vector< std::vector< double > > &periodicCoords, const std::vector< double > &kPointWeights, const std::vector< double > &kPointCoordinates, const bool updateNonlocalSparsity)
	Initialises all the data members with addresses/values to/of dftClass.

const std::shared_ptr< AtomicCenteredNonLocalOperator< ValueType, memorySpace > >	getNonLocalOperator ()

double	smearFunction (double x, const dftParameters *dftParamsPtr)

void	computeAtomCenteredEntries (const dftfe::utils::MemoryStorage< ValueType, memorySpace > X, const unsigned int totalNumWaveFunctions, const std::vector< std::vector< double > > &eigenValues, std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, memorySpace > > &basisOperationsPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > BLASWrapperPtrHost, const unsigned int quadratureIndex, const std::vector< double > &kPointWeights, const MPI_Comm &interBandGroupComm, const MPI_Comm &interpoolComm, const dftParameters dftParamsPtr, double fermiEnergy, unsigned int highestStateNscfSolve)

Public Attributes
std::unordered_map< unsigned int, std::string >	LQnumToNameMap

Private Member Functions
void	createAtomCenteredSphericalFunctionsForOrbitals ()

Private Attributes
const MPI_Comm	d_mpiCommParentPostProcessing

const MPI_Comm	d_mpiCommDomain

const unsigned int	d_this_mpi_process

std::string	d_dftfeScratchFolderName

std::set< unsigned int >	d_atomTypes

bool	d_reproducible_output

unsigned int	d_verbosity

bool	d_useDevice

dealii::ConditionalOStream	pcout

unsigned int	d_sparsityPatternQuadratureId

unsigned int	d_nlpspQuadratureId

unsigned int	d_numEigenValues

std::map< unsigned int, std::vector< std::pair< unsigned int, unsigned int > > >	nlNumsMap

dealii::TimerOutput	computing_timer

std::shared_ptr< AtomCenteredSphericalFunctionContainer >	d_atomicOrbitalFnsContainer

std::map< std::pair< unsigned int, unsigned int >, std::shared_ptr< AtomCenteredSphericalFunctionBase > >	d_atomicOrbitalFnsMap

std::shared_ptr< AtomicCenteredNonLocalOperator< ValueType, memorySpace > >	d_nonLocalOperator

std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, dftfe::utils::MemorySpace::HOST > >	d_BasisOperatorHostPtr

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > >	d_BLASWrapperHostPtr

Constructor & Destructor Documentation

◆ atomCenteredOrbitalsPostProcessing()

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

dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::atomCenteredOrbitalsPostProcessing	(	const MPI_Comm &	mpi_comm_parent,
		const MPI_Comm &	mpi_comm_domain,
		const std::string &	scratchFolderName,
		const std::set< unsigned int > &	atomTypes,
		const bool	reproducibleOutput,
		const int	verbosity,
		const bool	useDevice,
		const dftParameters *	dftParamsPtr )

Member Function Documentation

◆ computeAtomCenteredEntries()

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

void dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::computeAtomCenteredEntries	(	const dftfe::utils::MemoryStorage< ValueType, memorySpace > *	X,
		const unsigned int	totalNumWaveFunctions,
		const std::vector< std::vector< double > > &	eigenValues,
		std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, memorySpace > > &	basisOperationsPtr,
		std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > >	BLASWrapperPtrHost,
		const unsigned int	quadratureIndex,
		const std::vector< double > &	kPointWeights,
		const MPI_Comm &	interBandGroupComm,
		const MPI_Comm &	interpoolComm,
		const dftParameters *	dftParamsPtr,
		double	fermiEnergy,
		unsigned int	highestStateNscfSolve )

◆ createAtomCenteredSphericalFunctionsForOrbitals()

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

void dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::createAtomCenteredSphericalFunctionsForOrbitals ( )

private

◆ getNonLocalOperator()

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

const std::shared_ptr< AtomicCenteredNonLocalOperator< ValueType, memorySpace > > dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::getNonLocalOperator ( )

◆ initialise()

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

void dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::initialise	(	std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, dftfe::utils::MemorySpace::HOST > >	basisOperationsHostPtr,
		std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > >	BLASWrapperPtrHost,
		unsigned int	sparsityPatternQuadratureId,
		unsigned int	nlpspQuadratureId,
		const std::vector< std::vector< double > > &	atomLocations,
		unsigned int	numEigenValues )

Initialises all the data members with addresses/values to/of dftClass.

Parameters

[in]	numEigenValues	number of eigenvalues
[in]	atomLocations	atomic Coordinates
[in]	imageIds	image IDs of periodic cell
[in]	periodicCoords	coordinates of image atoms

◆ initialiseNonLocalContribution()

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

void dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::initialiseNonLocalContribution	(	const std::vector< std::vector< double > > &	atomLocations,
		const std::vector< int > &	imageIds,
		const std::vector< std::vector< double > > &	periodicCoords,
		const std::vector< double > &	kPointWeights,
		const std::vector< double > &	kPointCoordinates,
		const bool	updateNonlocalSparsity )

Initialises all the data members with addresses/values to/of dftClass.

Parameters

[in]	atomLocations	atomic Coordinates
[in]	imageIds	image IDs of periodic cell
[in]	periodicCoords	coordinates of image atoms

◆ smearFunction()

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

double dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::smearFunction	(	double	x,
		const dftParameters *	dftParamsPtr )

Member Data Documentation

◆ computing_timer

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

dealii::TimerOutput dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::computing_timer

private

◆ d_atomicOrbitalFnsContainer

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

std::shared_ptr<AtomCenteredSphericalFunctionContainer> dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_atomicOrbitalFnsContainer

private

◆ d_atomicOrbitalFnsMap

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

std::map<std::pair<unsigned int, unsigned int>, std::shared_ptr<AtomCenteredSphericalFunctionBase> > dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_atomicOrbitalFnsMap

private

◆ d_atomTypes

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

std::set<unsigned int> dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_atomTypes

private

◆ d_BasisOperatorHostPtr

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

std::shared_ptr< dftfe::basis:: FEBasisOperations<ValueType, double, dftfe::utils::MemorySpace::HOST> > dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_BasisOperatorHostPtr

private

◆ d_BLASWrapperHostPtr

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

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper<dftfe::utils::MemorySpace::HOST> > dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_BLASWrapperHostPtr

private

◆ d_dftfeScratchFolderName

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

std::string dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_dftfeScratchFolderName

private

◆ d_mpiCommDomain

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

const MPI_Comm dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_mpiCommDomain

private

◆ d_mpiCommParentPostProcessing

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

const MPI_Comm dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_mpiCommParentPostProcessing

private

◆ d_nlpspQuadratureId

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

unsigned int dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_nlpspQuadratureId

private

◆ d_nonLocalOperator

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

std::shared_ptr<AtomicCenteredNonLocalOperator<ValueType, memorySpace> > dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_nonLocalOperator

private

◆ d_numEigenValues

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

unsigned int dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_numEigenValues

private

◆ d_reproducible_output

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

bool dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_reproducible_output

private

◆ d_sparsityPatternQuadratureId

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

unsigned int dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_sparsityPatternQuadratureId

private

◆ d_this_mpi_process

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

const unsigned int dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_this_mpi_process

private

◆ d_useDevice

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

bool dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_useDevice

private

◆ d_verbosity

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

unsigned int dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::d_verbosity

private

◆ LQnumToNameMap

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

std::unordered_map<unsigned int, std::string> dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::LQnumToNameMap

◆ nlNumsMap

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

std::map<unsigned int, std::vector<std::pair<unsigned int, unsigned int> > > dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::nlNumsMap

private

◆ pcout

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

dealii::ConditionalOStream dftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace >::pcout

private

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

workspace/include/atomCenteredPostProcessing.h

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ atomCenteredOrbitalsPostProcessing()

Member Function Documentation

◆ computeAtomCenteredEntries()

◆ createAtomCenteredSphericalFunctionsForOrbitals()

◆ getNonLocalOperator()

◆ initialise()

◆ initialiseNonLocalContribution()

◆ smearFunction()

Member Data Documentation

◆ computing_timer

◆ d_atomicOrbitalFnsContainer

◆ d_atomicOrbitalFnsMap

◆ d_atomTypes

◆ d_BasisOperatorHostPtr

◆ d_BLASWrapperHostPtr

◆ d_dftfeScratchFolderName

◆ d_mpiCommDomain

◆ d_mpiCommParentPostProcessing

◆ d_nlpspQuadratureId

◆ d_nonLocalOperator

◆ d_numEigenValues

◆ d_reproducible_output

◆ d_sparsityPatternQuadratureId

◆ d_this_mpi_process

◆ d_useDevice

◆ d_verbosity

◆ LQnumToNameMap

◆ nlNumsMap

◆ pcout