#include <AtomCenteredSphericalFunctionContainer.h>

Public Member Functions
void	init (const std::vector< dftfe::uInt > &atomicNumbers, const std::map< std::pair< dftfe::uInt, dftfe::uInt >, std::shared_ptr< AtomCenteredSphericalFunctionBase > > &listOfSphericalFunctions)
	Initialises the class with the atomicNumbers of various atoms and the AtomCenteredSphericalFn of various spherical functions. This function is only called once per run.

void	initaliseCoordinates (const std::vector< double > &atomCoords, const std::vector< std::vector< double > > &periodicCoords, const std::vector< dftfe::Int > &imageIds)
	Initialises the position of atoms, the image posisiton and image ids after every update of atom positions.

dftfe::uInt	getNumAtomCentersSize ()
	Returns the number of atoms present in domain.

const std::vector< double > &	getAtomCoordinates () const
	Returns the cooridnates of atom present in domain.

const std::map< dftfe::uInt, std::vector< double > > &	getPeriodicImageCoordinatesList () const
	Returns the map of atomId vs vector of image coordinates.

dftfe::uInt	getTotalNumberOfSphericalFunctionsPerAtom (dftfe::uInt atomicNumber)
	Returns the he number of total spherical functions indexed by {ilm} associated with an atomic number. If the atomic number does not exist, it returns a zero.

dftfe::uInt	getTotalNumberOfRadialSphericalFunctionsPerAtom (dftfe::uInt atomicNumber)
	Returns the he number of radial spherical functions indexed by {i} associated with an atomic number. If the atomic number does not exist, it returns a zero.

dftfe::uInt	getTotalNumberOfSphericalFunctionsInCurrentProcessor ()
	Returns the total number of total spherical functions indexed by {ilm} present in the current processor. If the atomic number does not exist, it returns a zero.

dftfe::uInt	getMaximumNumberOfSphericalFunctions ()
	Returns the maximum number of total spherical functions indexed by {ilm} across all atom Types present in atomNumbers vector.

void	getTotalAtomsAndNonLocalElementsInCurrentProcessor (dftfe::uInt &totalAtomsInCurrentProcessor, dftfe::uInt &totalNonLocalElements, std::vector< dftfe::uInt > &numberCellsForEachAtom, std::vector< dftfe::uInt > &numberCellsAccumNonLocalAtoms, std::vector< dftfe::uInt > &iElemNonLocalToElemIndexMap)

dftfe::uInt	getTotalNumberOfRadialSphericalFunctions ()
	Returns the total number of total radial-spherical functions indexed by {i} present in atomicNumbers list.

const std::map< std::pair< dftfe::uInt, dftfe::uInt >, std::shared_ptr< AtomCenteredSphericalFunctionBase > > &	getSphericalFunctions () const
	Returns the shared_ptr of AtomCenteredSphericalFunctionBase associated with std::pair(atomic Number and lQuantumNo)

const std::vector< dftfe::uInt > &	getAtomicNumbers () const
	Returns the vector of size Natoms of all atoms in system.

const std::vector< dftfe::uInt > &	getAtomIdsInCurrentProcess () const
	Returns the atomIds of atoms present in current processor.

const dftfe::uInt	getTotalSphericalFunctionIndexStart (dftfe::uInt Znum, dftfe::uInt alpha)
	Returns the startIndex of spherical Function alpha associated with atomic number Znum.

template<typename NumberType>
void	computeSparseStructure (std::shared_ptr< dftfe::basis::FEBasisOperations< NumberType, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const dftfe::uInt quadratureIndex, const double cutOffVal=1.0E-8, const dftfe::uInt cutOffType=0)

void	setImageCoordinates (const std::vector< dftfe::Int > &imageIds, const std::vector< std::vector< double > > &periodicCoords)

const std::vector< dftfe::Int > &	getAtomIdsInElement (dftfe::uInt iElem)

const std::map< dftfe::uInt, std::vector< dftfe::Int > > &	getSparsityPattern ()

bool	atomSupportInElement (dftfe::uInt iElem)

void	getDataForSparseStructure (const std::map< dftfe::uInt, std::vector< dftfe::Int > > &sparsityPattern, const std::vector< std::vector< dealii::CellId > > &elementIdsInAtomCompactSupport, const std::vector< std::vector< dftfe::uInt > > &elementIndexesInAtomCompactSupport, const std::vector< dftfe::uInt > &atomIdsInCurrentProcess, dftfe::uInt numberElements)

const dftfe::uInt	getOffsetLocation (const dftfe::uInt iAtom)

Public Attributes
std::vector< std::vector< dftfe::uInt > >	d_elementIndexesInAtomCompactSupport

Private Attributes
std::vector< double >	d_atomCoords

std::vector< dftfe::uInt >	d_atomicNumbers

std::map< dftfe::uInt, std::vector< double > >	d_periodicImageCoord

std::map< std::pair< dftfe::uInt, dftfe::uInt >, std::shared_ptr< AtomCenteredSphericalFunctionBase > >	d_sphericalFunctionsContainer

std::map< dftfe::uInt, dftfe::uInt >	d_numRadialSphericalFunctions

std::map< dftfe::uInt, dftfe::uInt >	d_numSphericalFunctions

std::map< dftfe::uInt, std::vector< dftfe::Int > >	d_sparsityPattern

std::vector< std::vector< dealii::CellId > >	d_elementIdsInAtomCompactSupport

std::vector< std::vector< dealii::DoFHandler< 3 >::active_cell_iterator > >	d_elementOneFieldIteratorsInAtomCompactSupport

std::vector< dftfe::uInt >	d_AtomIdsInCurrentProcess

std::vector< dftfe::uInt >	d_offsetLocation

std::vector< std::vector< dftfe::Int > >	d_AtomIdsInElement

std::map< dftfe::uInt, std::vector< dftfe::uInt > >	d_totalSphericalFunctionIndexStart

Member Function Documentation

◆ atomSupportInElement()

bool dftfe::AtomCenteredSphericalFunctionContainer::atomSupportInElement ( dftfe::uInt iElem )

◆ computeSparseStructure()

template<typename NumberType>

void dftfe::AtomCenteredSphericalFunctionContainer::computeSparseStructure	(	std::shared_ptr< dftfe::basis::FEBasisOperations< NumberType, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const dftfe::uInt	quadratureIndex,
		const double	cutOffVal = 1.0E-8,
		const dftfe::uInt	cutOffType = 0 )

◆ getAtomCoordinates()

const std::vector< double > & dftfe::AtomCenteredSphericalFunctionContainer::getAtomCoordinates ( ) const

Returns the cooridnates of atom present in domain.

Returns: Returns atomCoords vector

◆ getAtomicNumbers()

const std::vector< dftfe::uInt > & dftfe::AtomCenteredSphericalFunctionContainer::getAtomicNumbers ( ) const

Returns the vector of size Natoms of all atoms in system.

◆ getAtomIdsInCurrentProcess()

const std::vector< dftfe::uInt > & dftfe::AtomCenteredSphericalFunctionContainer::getAtomIdsInCurrentProcess ( ) const

Returns the atomIds of atoms present in current processor.

◆ getAtomIdsInElement()

const std::vector< dftfe::Int > & dftfe::AtomCenteredSphericalFunctionContainer::getAtomIdsInElement ( dftfe::uInt iElem )

◆ getDataForSparseStructure()

void dftfe::AtomCenteredSphericalFunctionContainer::getDataForSparseStructure	(	const std::map< dftfe::uInt, std::vector< dftfe::Int > > &	sparsityPattern,
		const std::vector< std::vector< dealii::CellId > > &	elementIdsInAtomCompactSupport,
		const std::vector< std::vector< dftfe::uInt > > &	elementIndexesInAtomCompactSupport,
		const std::vector< dftfe::uInt > &	atomIdsInCurrentProcess,
		dftfe::uInt	numberElements )

◆ getMaximumNumberOfSphericalFunctions()

dftfe::uInt dftfe::AtomCenteredSphericalFunctionContainer::getMaximumNumberOfSphericalFunctions ( )

Returns the maximum number of total spherical functions indexed by {ilm} across all atom Types present in atomNumbers vector.

◆ getNumAtomCentersSize()

dftfe::uInt dftfe::AtomCenteredSphericalFunctionContainer::getNumAtomCentersSize ( )

Returns the number of atoms present in domain.

Returns: Returns size of atomicNumbers vector

◆ getOffsetLocation()

const dftfe::uInt dftfe::AtomCenteredSphericalFunctionContainer::getOffsetLocation ( const dftfe::uInt iAtom )

◆ getPeriodicImageCoordinatesList()

const std::map< dftfe::uInt, std::vector< double > > & dftfe::AtomCenteredSphericalFunctionContainer::getPeriodicImageCoordinatesList ( ) const

Returns the map of atomId vs vector of image coordinates.

Returns: Returns d_periodicImageCoord

◆ getSparsityPattern()

const std::map< dftfe::uInt, std::vector< dftfe::Int > > & dftfe::AtomCenteredSphericalFunctionContainer::getSparsityPattern ( )

◆ getSphericalFunctions()

const std::map< std::pair< dftfe::uInt, dftfe::uInt >, std::shared_ptr< AtomCenteredSphericalFunctionBase > > & dftfe::AtomCenteredSphericalFunctionContainer::getSphericalFunctions ( ) const

Returns the shared_ptr of AtomCenteredSphericalFunctionBase associated with std::pair(atomic Number and lQuantumNo)

◆ getTotalAtomsAndNonLocalElementsInCurrentProcessor()

void dftfe::AtomCenteredSphericalFunctionContainer::getTotalAtomsAndNonLocalElementsInCurrentProcessor	(	dftfe::uInt &	totalAtomsInCurrentProcessor,
		dftfe::uInt &	totalNonLocalElements,
		std::vector< dftfe::uInt > &	numberCellsForEachAtom,
		std::vector< dftfe::uInt > &	numberCellsAccumNonLocalAtoms,
		std::vector< dftfe::uInt > &	iElemNonLocalToElemIndexMap )

Parameters

[out]	totalAtomsInCurrentProcessor	number of atoms in current processor based on compact support
[out]	totalNonLocalElements	number of nonLocal elements in current processor
[out]	numberCellsForEachAtom	number of cells associated which each atom in the current processor. vecot of size totalAtomsInCurrentProcessor
[out]	numberCellsAccumNonLocalAtoms	number of cells accumulated till iatom in current processor. vector of size totalAtomsInCurrentProcessor

◆ getTotalNumberOfRadialSphericalFunctions()

dftfe::uInt dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfRadialSphericalFunctions ( )

Returns the total number of total radial-spherical functions indexed by {i} present in atomicNumbers list.

◆ getTotalNumberOfRadialSphericalFunctionsPerAtom()

dftfe::uInt dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfRadialSphericalFunctionsPerAtom ( dftfe::uInt atomicNumber )

Returns the he number of radial spherical functions indexed by {i} associated with an atomic number. If the atomic number does not exist, it returns a zero.

Returns: d_numRadialSphericalFunctions.find(atomicNumber)->size()

◆ getTotalNumberOfSphericalFunctionsInCurrentProcessor()

dftfe::uInt dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfSphericalFunctionsInCurrentProcessor ( )

Returns the total number of total spherical functions indexed by {ilm} present in the current processor. If the atomic number does not exist, it returns a zero.

◆ getTotalNumberOfSphericalFunctionsPerAtom()

dftfe::uInt dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfSphericalFunctionsPerAtom ( dftfe::uInt atomicNumber )

Returns the he number of total spherical functions indexed by {ilm} associated with an atomic number. If the atomic number does not exist, it returns a zero.

Returns: d_numSphericalFunctions.find(atomicNumber)->size()

◆ getTotalSphericalFunctionIndexStart()

const dftfe::uInt dftfe::AtomCenteredSphericalFunctionContainer::getTotalSphericalFunctionIndexStart	(	dftfe::uInt	Znum,
		dftfe::uInt	alpha )

Returns the startIndex of spherical Function alpha associated with atomic number Znum.

◆ init()

void dftfe::AtomCenteredSphericalFunctionContainer::init	(	const std::vector< dftfe::uInt > &	atomicNumbers,
		const std::map< std::pair< dftfe::uInt, dftfe::uInt >, std::shared_ptr< AtomCenteredSphericalFunctionBase > > &	listOfSphericalFunctions )

Initialises the class with the atomicNumbers of various atoms and the AtomCenteredSphericalFn of various spherical functions. This function is only called once per run.

Parameters

[in]	atomicNumbers	vector of size Natoms storing the Znumbers of various atoms present
[in]	listOfSphericalFunctions	map of std::pain (Znum, l) to the sphericalFUnction class shared pointer.

◆ initaliseCoordinates()

void dftfe::AtomCenteredSphericalFunctionContainer::initaliseCoordinates	(	const std::vector< double > &	atomCoords,
		const std::vector< std::vector< double > > &	periodicCoords,
		const std::vector< dftfe::Int > &	imageIds )

Initialises the position of atoms, the image posisiton and image ids after every update of atom positions.

Parameters

[in]	atomCoords	vector of size 3*Natoms storing the X,Y,Z coordiantes of atom in cell.
[in]	periodicCoords	vector of vector storing the image coordinates
[in]	imageIds	the image Id of image atoms present in periodicCoords input

◆ setImageCoordinates()

void dftfe::AtomCenteredSphericalFunctionContainer::setImageCoordinates	(	const std::vector< dftfe::Int > &	imageIds,
		const std::vector< std::vector< double > > &	periodicCoords )

Member Data Documentation

◆ d_atomCoords

std::vector<double> dftfe::AtomCenteredSphericalFunctionContainer::d_atomCoords

private

◆ d_atomicNumbers

std::vector<dftfe::uInt> dftfe::AtomCenteredSphericalFunctionContainer::d_atomicNumbers

private

◆ d_AtomIdsInCurrentProcess

std::vector<dftfe::uInt> dftfe::AtomCenteredSphericalFunctionContainer::d_AtomIdsInCurrentProcess

private

◆ d_AtomIdsInElement

std::vector<std::vector<dftfe::Int> > dftfe::AtomCenteredSphericalFunctionContainer::d_AtomIdsInElement

private

◆ d_elementIdsInAtomCompactSupport

std::vector<std::vector<dealii::CellId> > dftfe::AtomCenteredSphericalFunctionContainer::d_elementIdsInAtomCompactSupport

private

◆ d_elementIndexesInAtomCompactSupport

std::vector<std::vector<dftfe::uInt> > dftfe::AtomCenteredSphericalFunctionContainer::d_elementIndexesInAtomCompactSupport

◆ d_elementOneFieldIteratorsInAtomCompactSupport

std::vector<std::vector<dealii::DoFHandler<3>::active_cell_iterator> > dftfe::AtomCenteredSphericalFunctionContainer::d_elementOneFieldIteratorsInAtomCompactSupport

private

◆ d_numRadialSphericalFunctions

std::map<dftfe::uInt, dftfe::uInt> dftfe::AtomCenteredSphericalFunctionContainer::d_numRadialSphericalFunctions

private

◆ d_numSphericalFunctions

std::map<dftfe::uInt, dftfe::uInt> dftfe::AtomCenteredSphericalFunctionContainer::d_numSphericalFunctions

private

◆ d_offsetLocation

std::vector<dftfe::uInt> dftfe::AtomCenteredSphericalFunctionContainer::d_offsetLocation

private

◆ d_periodicImageCoord

std::map<dftfe::uInt, std::vector<double> > dftfe::AtomCenteredSphericalFunctionContainer::d_periodicImageCoord

private

◆ d_sparsityPattern

std::map<dftfe::uInt, std::vector<dftfe::Int> > dftfe::AtomCenteredSphericalFunctionContainer::d_sparsityPattern

private

◆ d_sphericalFunctionsContainer

std::map<std::pair<dftfe::uInt, dftfe::uInt>, std::shared_ptr<AtomCenteredSphericalFunctionBase> > dftfe::AtomCenteredSphericalFunctionContainer::d_sphericalFunctionsContainer

private

◆ d_totalSphericalFunctionIndexStart

std::map<dftfe::uInt, std::vector<dftfe::uInt> > dftfe::AtomCenteredSphericalFunctionContainer::d_totalSphericalFunctionIndexStart

private

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

workspace/include/AtomCenteredSphericalFunctionContainer.h

Public Member Functions

Public Attributes

Private Attributes

Member Function Documentation

◆ atomSupportInElement()

◆ computeSparseStructure()

◆ getAtomCoordinates()

◆ getAtomicNumbers()

◆ getAtomIdsInCurrentProcess()

◆ getAtomIdsInElement()

◆ getDataForSparseStructure()

◆ getMaximumNumberOfSphericalFunctions()

◆ getNumAtomCentersSize()

◆ getOffsetLocation()

◆ getPeriodicImageCoordinatesList()

◆ getSparsityPattern()

◆ getSphericalFunctions()

◆ getTotalAtomsAndNonLocalElementsInCurrentProcessor()

◆ getTotalNumberOfRadialSphericalFunctions()

◆ getTotalNumberOfRadialSphericalFunctionsPerAtom()

◆ getTotalNumberOfSphericalFunctionsInCurrentProcessor()

◆ getTotalNumberOfSphericalFunctionsPerAtom()

◆ getTotalSphericalFunctionIndexStart()

◆ init()

◆ initaliseCoordinates()

◆ setImageCoordinates()

Member Data Documentation

◆ d_atomCoords

◆ d_atomicNumbers

◆ d_AtomIdsInCurrentProcess

◆ d_AtomIdsInElement

◆ d_elementIdsInAtomCompactSupport

◆ d_elementIndexesInAtomCompactSupport

◆ d_elementOneFieldIteratorsInAtomCompactSupport

◆ d_numRadialSphericalFunctions

◆ d_numSphericalFunctions

◆ d_offsetLocation

◆ d_periodicImageCoord

◆ d_sparsityPattern

◆ d_sphericalFunctionsContainer

◆ d_totalSphericalFunctionIndexStart