dftfe::GaussianBasis Class Reference

#include <GaussianBasis.h>

Inheritance diagram for dftfe::GaussianBasis:

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

Private Attributes
std::unordered_map< std::string, std::vector< ContractedGaussian * > >	d_atomToContractedGaussiansPtr
std::vector< GaussianBasisInfo >	d_gaussianBasisInfo
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

GaussianBasis()

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

~GaussianBasis()

dftfe::GaussianBasis::~GaussianBasis

(

)

Member Function Documentation

constructBasisSet()

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

virtual

Implements dftfe::AtomicBasis.

getBasisGradient()

std::vector< double > dftfe::GaussianBasis::getBasisGradient ( const unsigned int basisId, const std::vector< double > & x ) const

virtual

Implements dftfe::AtomicBasis.

getBasisLaplacian()

std::vector< double > dftfe::GaussianBasis::getBasisLaplacian ( const unsigned int basisId, const std::vector< double > & x ) const

virtual

Implements dftfe::AtomicBasis.

getBasisValue()

std::vector< double > dftfe::GaussianBasis::getBasisValue ( const unsigned int basisId, const std::vector< double > & x ) const

virtual

Implements dftfe::AtomicBasis.

getNumBasis()

int dftfe::GaussianBasis::getNumBasis ( ) const

virtual

Implements dftfe::AtomicBasis.

Member Data Documentation

d_angleTol

double dftfe::GaussianBasis::d_angleTol

private

d_atomSymbolsAndCoords

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

private

d_atomToContractedGaussiansPtr

std::unordered_map<std::string, std::vector<ContractedGaussian *> > dftfe::GaussianBasis::d_atomToContractedGaussiansPtr

private

d_gaussianBasisInfo

std::vector<GaussianBasisInfo> dftfe::GaussianBasis::d_gaussianBasisInfo

private

d_rTol

double dftfe::GaussianBasis::d_rTol

private

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

• workspace/include/GaussianBasis.h