#include <AtomCenteredSphericalFunctionContainer.h>

Public Member Functions
void	init (const std::vector< unsigned int > &atomicNumbers, const std::map< std::pair< unsigned int, unsigned int >, 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< int > &imageIds)
	Initialises the position of atoms, the image posisiton and image ids after every update of atom positions.

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

unsigned int	getTotalNumberOfSphericalFunctionsPerAtom (unsigned int 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.

unsigned int	getTotalNumberOfRadialSphericalFunctionsPerAtom (unsigned int 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.

unsigned int	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.

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

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

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

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

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

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

const unsigned int	getTotalSphericalFunctionIndexStart (unsigned int Znum, unsigned int 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 unsigned int quadratureIndex, const double cutOffVal=1.0E-8, const unsigned int cutOffType=0)

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

const std::vector< int > &	getAtomIdsInElement (unsigned int iElem)

const std::map< unsigned int, std::vector< int > > &	getSparsityPattern ()

bool	atomSupportInElement (unsigned int iElem)

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

const unsigned int	getOffsetLocation (const unsigned int iAtom)

Public Attributes
std::vector< std::vector< unsigned int > >	d_elementIndexesInAtomCompactSupport

Private Attributes
std::vector< double >	d_atomCoords

std::vector< unsigned int >	d_atomicNumbers

std::map< unsigned int, std::vector< double > >	d_periodicImageCoord

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

std::map< unsigned int, unsigned int >	d_numRadialSphericalFunctions

std::map< unsigned int, unsigned int >	d_numSphericalFunctions

std::map< unsigned int, std::vector< 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< unsigned int >	d_AtomIdsInCurrentProcess

std::vector< unsigned int >	d_offsetLocation

std::vector< std::vector< int > >	d_AtomIdsInElement

std::map< unsigned int, std::vector< unsigned int > >	d_totalSphericalFunctionIndexStart

Member Function Documentation

◆ atomSupportInElement()

bool dftfe::AtomCenteredSphericalFunctionContainer::atomSupportInElement ( unsigned int iElem )

◆ computeSparseStructure()

template<typename NumberType>

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

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

◆ getAtomIdsInCurrentProcess()

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

Returns the atomIds of atoms present in current processor.

◆ getAtomIdsInElement()

const std::vector< int > & dftfe::AtomCenteredSphericalFunctionContainer::getAtomIdsInElement ( unsigned int iElem )

◆ getDataForSparseStructure()

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

◆ getMaximumNumberOfSphericalFunctions()

unsigned int dftfe::AtomCenteredSphericalFunctionContainer::getMaximumNumberOfSphericalFunctions ( )

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

◆ getNumAtomCentersSize()

unsigned int dftfe::AtomCenteredSphericalFunctionContainer::getNumAtomCentersSize ( )

Returns the number of atoms present in domain.

Returns: Returns size of atomicNumbers vector

◆ getOffsetLocation()

const unsigned int dftfe::AtomCenteredSphericalFunctionContainer::getOffsetLocation ( const unsigned int iAtom )

◆ getPeriodicImageCoordinatesList()

const std::map< unsigned int, 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< unsigned int, std::vector< int > > & dftfe::AtomCenteredSphericalFunctionContainer::getSparsityPattern ( )

◆ getSphericalFunctions()

const std::map< std::pair< unsigned int, unsigned int >, 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	(	unsigned int &	totalAtomsInCurrentProcessor,
		unsigned int &	totalNonLocalElements,
		std::vector< unsigned int > &	numberCellsForEachAtom,
		std::vector< unsigned int > &	numberCellsAccumNonLocalAtoms,
		std::vector< unsigned int > &	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()

unsigned int dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfRadialSphericalFunctions ( )

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

◆ getTotalNumberOfRadialSphericalFunctionsPerAtom()

unsigned int dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfRadialSphericalFunctionsPerAtom ( unsigned int 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()

unsigned int 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()

unsigned int dftfe::AtomCenteredSphericalFunctionContainer::getTotalNumberOfSphericalFunctionsPerAtom ( unsigned int 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 unsigned int dftfe::AtomCenteredSphericalFunctionContainer::getTotalSphericalFunctionIndexStart	(	unsigned int	Znum,
		unsigned int	alpha )

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

◆ init()

void dftfe::AtomCenteredSphericalFunctionContainer::init	(	const std::vector< unsigned int > &	atomicNumbers,
		const std::map< std::pair< unsigned int, unsigned int >, 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< 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< 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<unsigned int> dftfe::AtomCenteredSphericalFunctionContainer::d_atomicNumbers

private

◆ d_AtomIdsInCurrentProcess

std::vector<unsigned int> dftfe::AtomCenteredSphericalFunctionContainer::d_AtomIdsInCurrentProcess

private

◆ d_AtomIdsInElement

std::vector<std::vector<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<unsigned int> > 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<unsigned int, unsigned int> dftfe::AtomCenteredSphericalFunctionContainer::d_numRadialSphericalFunctions

private

◆ d_numSphericalFunctions

std::map<unsigned int, unsigned int> dftfe::AtomCenteredSphericalFunctionContainer::d_numSphericalFunctions

private

◆ d_offsetLocation

std::vector<unsigned int> dftfe::AtomCenteredSphericalFunctionContainer::d_offsetLocation

private

◆ d_periodicImageCoord

std::map<unsigned int, std::vector<double> > dftfe::AtomCenteredSphericalFunctionContainer::d_periodicImageCoord

private

◆ d_sparsityPattern

std::map<unsigned int, std::vector<int> > dftfe::AtomCenteredSphericalFunctionContainer::d_sparsityPattern

private

◆ d_sphericalFunctionsContainer

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

private

◆ d_totalSphericalFunctionIndexStart

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