AtomicBasisFunction Class Reference

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

#include <molecularbasis.h>

Collaboration diagram for AtomicBasisFunction:

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

Private Attributes
const int	ibf
const int	nbf
const ContractedGaussianShell &	shell
const double	xx
const double	yy
const double	zz

Detailed Description

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

Constructor & Destructor Documentation

AtomicBasisFunction() [1/2]

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

inline

AtomicBasisFunction() [2/2]

AtomicBasisFunction::AtomicBasisFunction ( const AtomicBasisFunction &  aofunc )

inline

Member Function Documentation

get_coords()

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

inline

References xx, yy, and zz.

Referenced by AtomicBasisFunctor< Q >::AtomicBasisFunctor().

get_desc()

const char * AtomicBasisFunction::get_desc ( ) const

inline

References ContractedGaussianShell::get_desc(), ibf, and shell.

Referenced by AtomicBasisSet::print_anal().

get_index()

int AtomicBasisFunction::get_index ( ) const

inline

References ibf.

get_shell()

const ContractedGaussianShell & AtomicBasisFunction::get_shell ( ) const

inline

References shell.

operator()()

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

inline

References ContractedGaussianShell::eval(), ibf, nbf, shell, xx, yy, and zz.

print_me()

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

inline

References ibf, nbf, shell, xx, yy, and zz.

Referenced by makeao_slow().

rangesq()

double AtomicBasisFunction::rangesq ( ) const

inline

References ContractedGaussianShell::rangesq(), and shell.

Member Data Documentation

ibf

const int AtomicBasisFunction::ibf

private

Referenced by get_desc(), get_index(), operator()(), and print_me().

nbf

const int AtomicBasisFunction::nbf

private

Referenced by operator()(), and print_me().

shell

const ContractedGaussianShell& AtomicBasisFunction::shell

private

Referenced by get_desc(), get_shell(), operator()(), print_me(), and rangesq().

xx

const double AtomicBasisFunction::xx

private

Referenced by get_coords(), operator()(), and print_me().

yy

const double AtomicBasisFunction::yy

private

Referenced by get_coords(), operator()(), and print_me().

zz

const double AtomicBasisFunction::zz

private

Referenced by get_coords(), operator()(), and print_me().

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

• apps/periodic_old/molecularbasis.h