madness::AtomicBasisFunction Class Reference

Used to represent one basis function from a shell on a specific center. More...

#include <molecularbasis.h>

Public Member Functions
	AtomicBasisFunction (double x, double y, double z, const ContractedGaussianShell &shell, int ibf)
	AtomicBasisFunction (const AtomicBasisFunction &aofunc)
double	operator() (double x, double y, double z) const
void	print_me (std::ostream &s) const
const ContractedGaussianShell &	get_shell () const
int	get_index () const
const char *	get_desc () const
void	get_coords (double &x, double &y, double &z) const
madness::Vector< double, 3 >	get_coords_vec () const

Detailed Description

Used to represent one basis function from a shell on a specific center.

Constructor & Destructor Documentation

madness::AtomicBasisFunction::AtomicBasisFunction ( double  x, double  y, double  z, const ContractedGaussianShell &  shell, int  ibf  )

inline

madness::AtomicBasisFunction::AtomicBasisFunction ( const AtomicBasisFunction &  aofunc )

inline

Member Function Documentation

void madness::AtomicBasisFunction::get_coords ( double &  x, double &  y, double &  z  ) const

inline

Referenced by madness::WSTAtomicBasisFunctor::WSTAtomicBasisFunctor().

madness::Vector<double,3> madness::AtomicBasisFunction::get_coords_vec ( ) const

inline

References madness::vec().

Referenced by madness::AtomicBasisFunctor::special_points().

const char* madness::AtomicBasisFunction::get_desc ( ) const

inline

References madness::ContractedGaussianShell::get_desc().

Referenced by madness::AtomicBasisSet::print_anal(), and AtomicBasisSet::print_anal().

int madness::AtomicBasisFunction::get_index ( ) const

inline

const ContractedGaussianShell& madness::AtomicBasisFunction::get_shell ( ) const

inline

double madness::AtomicBasisFunction::operator() ( double  x, double  y, double  z  ) const

inline

References madness::ContractedGaussianShell::eval().

void AtomicBasisFunction::print_me

(

std::ostream &

s

)

const

Referenced by operator<<(), and madness::operator<<().

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

• chem/molecularbasis.h
• chem/molecularbasis.cc