MADNESS 0.10.1
Public Member Functions | Private Attributes | List of all members
madness::AtomicBasisFunction Class Reference

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

#include <molecularbasis.h>

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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 ContractedGaussianShellget_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 ContractedGaussianShellshell
 
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

◆ get_coords_vec()

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

◆ get_desc()

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

◆ 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

◆ print_me()

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

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

◆ rangesq()

double madness::AtomicBasisFunction::rangesq ( ) const
inline

Member Data Documentation

◆ ibf

const int madness::AtomicBasisFunction::ibf
private

◆ nbf

const int madness::AtomicBasisFunction::nbf
private

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

◆ shell

const ContractedGaussianShell& madness::AtomicBasisFunction::shell
private

◆ xx

const double madness::AtomicBasisFunction::xx
private

◆ yy

const double madness::AtomicBasisFunction::yy
private

◆ zz

const double madness::AtomicBasisFunction::zz
private

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