dftfe::AtomicBasis Class Reference

#include <AtomicBasis.h>

Inheritance diagram for dftfe::AtomicBasis:

Public Types
enum class	BasisType { SLATER , GAUSSIAN , BESSELORTHO }

Public Member Functions
	~AtomicBasis ()=default
virtual void	constructBasisSet (const std::vector< std::pair< std::string, std::vector< double > > > &atomCoords, const std::unordered_map< std::string, std::string > &atomBasisFileNames)=0
virtual int	getNumBasis () const =0
virtual std::vector< double >	getBasisValue (const unsigned int basisId, const std::vector< double > &x) const =0
virtual std::vector< double >	getBasisGradient (const unsigned int basisId, const std::vector< double > &x) const =0
virtual std::vector< double >	getBasisLaplacian (const unsigned int basisId, const std::vector< double > &x) const =0

Member Enumeration Documentation

BasisType

enum class dftfe::AtomicBasis::BasisType

strong

Enumerator
SLATER
GAUSSIAN
BESSELORTHO

Constructor & Destructor Documentation

~AtomicBasis()

dftfe::AtomicBasis::~AtomicBasis ( )

default

Member Function Documentation

constructBasisSet()

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

pure virtual

Implemented in dftfe::GaussianBasis, and dftfe::SlaterBasis.

getBasisGradient()

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

pure virtual

Implemented in dftfe::GaussianBasis, and dftfe::SlaterBasis.

getBasisLaplacian()

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

pure virtual

Implemented in dftfe::GaussianBasis, and dftfe::SlaterBasis.

getBasisValue()

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

pure virtual

Implemented in dftfe::GaussianBasis, and dftfe::SlaterBasis.

getNumBasis()

virtual int dftfe::AtomicBasis::getNumBasis ( ) const

pure virtual

Implemented in dftfe::GaussianBasis, and dftfe::SlaterBasis.

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

• workspace/include/AtomicBasis.h