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
	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
double	rangesq () const
	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

Detailed Description

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

Constructor & Destructor Documentation

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

inline

AtomicBasisFunction::AtomicBasisFunction ( const AtomicBasisFunction &  aofunc )

inline

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

inline

AtomicBasisFunction::AtomicBasisFunction ( const AtomicBasisFunction &  aofunc )

inline

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

inline

AtomicBasisFunction::AtomicBasisFunction ( const AtomicBasisFunction &  aofunc )

inline

Member Function Documentation

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

inline

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

inline

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

inline

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

inline

References madness::vec().

const char* AtomicBasisFunction::get_desc ( ) const

inline

References madness::ContractedGaussianShell::get_desc().

const char* AtomicBasisFunction::get_desc ( ) const

inline

References madness::ContractedGaussianShell::get_desc().

const char* AtomicBasisFunction::get_desc ( ) const

inline

References madness::ContractedGaussianShell::get_desc().

int AtomicBasisFunction::get_index ( ) const

inline

int AtomicBasisFunction::get_index ( ) const

inline

int AtomicBasisFunction::get_index ( ) const

inline

const ContractedGaussianShell& AtomicBasisFunction::get_shell ( ) const

inline

const ContractedGaussianShell& AtomicBasisFunction::get_shell ( ) const

inline

const ContractedGaussianShell& AtomicBasisFunction::get_shell ( ) const

inline

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

inline

References madness::ContractedGaussianShell::eval().

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

inline

References madness::ContractedGaussianShell::eval().

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

inline

References madness::ContractedGaussianShell::eval().

void AtomicBasisFunction::print_me

(

std::ostream &

s

)

const

void AtomicBasisFunction::print_me

(

std::ostream &

s

)

const

Referenced by operator<<().

void AtomicBasisFunction::print_me ( std::ostream &  s ) const

inline

double AtomicBasisFunction::rangesq ( ) const

inline

References madness::ContractedGaussianShell::rangesq().

---

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

• DFcode/molecularbasis.h
• jacob/molecularbasis.cc