dftfe::SlaterBasis Class Reference

#include <SlaterBasis.h>

Inheritance diagram for dftfe::SlaterBasis:

Public Member Functions
	SlaterBasis (const double rTol=1e-10, const double angleTol=1e-10)
	~SlaterBasis ()
virtual void	constructBasisSet (const std::vector< std::pair< std::string, std::vector< double > > > &atomCoords, const std::unordered_map< std::string, std::string > &atomBasisFileNames) override
virtual dftfe::Int	getNumBasis () const override
virtual std::vector< double >	getBasisValue (const dftfe::uInt basisId, const std::vector< double > &x) const override
virtual std::vector< double >	getBasisGradient (const dftfe::uInt basisId, const std::vector< double > &x) const override
virtual std::vector< double >	getBasisLaplacian (const dftfe::uInt basisId, const std::vector< double > &x) const override
Public Member Functions inherited from dftfe::AtomicBasis
	~AtomicBasis ()=default

Private Attributes
std::unordered_map< std::string, std::vector< SlaterPrimitive * > >	d_atomToSlaterPrimitivesPtr
std::vector< SlaterBasisInfo >	d_slaterBasisInfo
std::vector< std::pair< std::string, std::vector< double > > >	d_atomSymbolsAndCoords
double	d_rTol
double	d_angleTol

Additional Inherited Members
Public Types inherited from dftfe::AtomicBasis
enum class	BasisType { SLATER , GAUSSIAN , BESSELORTHO }

Constructor & Destructor Documentation

SlaterBasis()

dftfe::SlaterBasis::SlaterBasis	(	const double	rTol = 1e-10,
		const double	angleTol = 1e-10 )

~SlaterBasis()

dftfe::SlaterBasis::~SlaterBasis

(

)

Member Function Documentation

constructBasisSet()

virtual void dftfe::SlaterBasis::constructBasisSet ( const std::vector< std::pair< std::string, std::vector< double > > > & atomCoords, const std::unordered_map< std::string, std::string > & atomBasisFileNames )

overridevirtual

Implements dftfe::AtomicBasis.

getBasisGradient()

virtual std::vector< double > dftfe::SlaterBasis::getBasisGradient ( const dftfe::uInt basisId, const std::vector< double > & x ) const

overridevirtual

Implements dftfe::AtomicBasis.

getBasisLaplacian()

virtual std::vector< double > dftfe::SlaterBasis::getBasisLaplacian ( const dftfe::uInt basisId, const std::vector< double > & x ) const

overridevirtual

Implements dftfe::AtomicBasis.

getBasisValue()

virtual std::vector< double > dftfe::SlaterBasis::getBasisValue ( const dftfe::uInt basisId, const std::vector< double > & x ) const

overridevirtual

Implements dftfe::AtomicBasis.

getNumBasis()

virtual dftfe::Int dftfe::SlaterBasis::getNumBasis ( ) const

overridevirtual

Implements dftfe::AtomicBasis.

Member Data Documentation

d_angleTol

double dftfe::SlaterBasis::d_angleTol

private

d_atomSymbolsAndCoords

std::vector<std::pair<std::string, std::vector<double> > > dftfe::SlaterBasis::d_atomSymbolsAndCoords

private

d_atomToSlaterPrimitivesPtr

std::unordered_map<std::string, std::vector<SlaterPrimitive *> > dftfe::SlaterBasis::d_atomToSlaterPrimitivesPtr

private

d_rTol

double dftfe::SlaterBasis::d_rTol

private

d_slaterBasisInfo

std::vector<SlaterBasisInfo> dftfe::SlaterBasis::d_slaterBasisInfo

private

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

• workspace/include/SlaterBasis.h