MADNESS: madness::AtomicBasisFunction Class Reference

MADNESS 0.10.1

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

#include <molecularbasis.h>

Collaboration diagram for madness::AtomicBasisFunction:

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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

madness::Vector< double, 3 >	get_coords_vec () 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]

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

inline

◆ AtomicBasisFunction() [2/2]

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

inline

Member Function Documentation

◆ get_coords()

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

inline

References xx, yy, and zz.

Referenced by AtomicBasisFunctor< Q >::AtomicBasisFunctor(), AtomicOrbitalFunctor::AtomicOrbitalFunctor(), and madness::WSTAtomicBasisFunctor::WSTAtomicBasisFunctor().

◆ get_coords_vec()

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

inline

References xx, yy, and zz.

Referenced by AtomicBasisFunctor< Q >::special_points(), and madchem::AtomicBasisFunctor::special_points().

◆ get_desc()

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

inline

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

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

◆ get_index()

int madness::AtomicBasisFunction::get_index ( ) const

inline

References ibf.

◆ get_shell()

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

inline

References shell.

◆ operator()()

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

inline

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

◆ print_me()

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

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

Referenced by makeao_slow().

◆ rangesq()

double madness::AtomicBasisFunction::rangesq ( ) const

inline

References madness::ContractedGaussianShell::rangesq(), and shell.

Referenced by AtomicOrbitalFunctor::AtomicOrbitalFunctor(), and AtomicBasisFunctor< Q >::operator()().

Member Data Documentation

◆ ibf

const int madness::AtomicBasisFunction::ibf

private

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

◆ nbf

const int madness::AtomicBasisFunction::nbf

private

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

◆ shell

const ContractedGaussianShell& madness::AtomicBasisFunction::shell

private

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

◆ xx

const double madness::AtomicBasisFunction::xx

private

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

◆ yy

const double madness::AtomicBasisFunction::yy

private

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

◆ zz

const double madness::AtomicBasisFunction::zz

private

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

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