Atom Class Reference

Abstract Atom class. More...

#include <molecule.h>

Collaboration diagram for Atom:

Public Member Functions
	Atom (double x, double y, double z, double q, unsigned int atomic_number)
	Atom (const Atom &a)
	Atom ()
	Default construct makes a zero charge ghost atom at origin. More...
madness::Vector< double, 3 >	get_coords () const
template<typename Archive >
void	serialize (Archive &ar)
	Atom (double x, double y, double z, double q, unsigned int atomic_number)
	Atom (const Atom &a)
	Atom ()
	Default construct makes a zero charge ghost atom at origin. More...
template<typename Archive >
void	serialize (Archive &ar)
	Atom (const Vector< double, 3 > &c)
	Sets up the basis functions for the atom. More...
	Atom (const Vector< double, 3 > &c, int n)
virtual	~Atom ()
BasisFunc	getBasisFunc (unsigned int n)
const Vector< double, 3 > &	getCenter () const
virtual int	dimBasis () const =0
	Atom (double x, double y, double z, double q, unsigned int atomic_number)
	Atom (const Atom &a)
	Atom ()
	Default construct makes a zero charge ghost atom at origin. More...
template<typename Archive >
void	serialize (Archive &ar)

Public Attributes
double	x
double	y
double	z
double	q
	Coordinates and charge in atomic units. More...
unsigned int	atomic_number
	Atomic number. More...

Protected Member Functions
	Atom ()

Protected Attributes
std::vector< BasisFunc >	basis
Vector< double, 3 >	center

Detailed Description

Abstract Atom class.

Constructor & Destructor Documentation

Atom::Atom ( double  x, double  y, double  z, double  q, unsigned int  atomic_number  )

inlineexplicit

Atom::Atom ( const Atom &  a )

inline

Atom::Atom ( )

inline

Default construct makes a zero charge ghost atom at origin.

Atom::Atom ( double  x, double  y, double  z, double  q, unsigned int  atomic_number  )

inline

Atom::Atom ( const Atom &  a )

inline

Atom::Atom ( )

inline

Default construct makes a zero charge ghost atom at origin.

Atom::Atom ( )

inlineprotected

Atom::Atom ( const Vector< double, 3 > &  c )

inline

Sets up the basis functions for the atom.

Atom::Atom ( const Vector< double, 3 > &  c, int  n  )

inline

virtual Atom::~Atom ( )

inlinevirtual

Atom::Atom ( double  x, double  y, double  z, double  q, unsigned int  atomic_number  )

inlineexplicit

Atom::Atom ( const Atom &  a )

inline

Atom::Atom ( )

inline

Default construct makes a zero charge ghost atom at origin.

Member Function Documentation

virtual int Atom::dimBasis ( ) const

pure virtual

madness::Vector<double,3> Atom::get_coords ( ) const

inline

References madness::vec().

BasisFunc Atom::getBasisFunc ( unsigned int  n )

inline

const Vector<double, 3>& Atom::getCenter ( ) const

inline

template<typename Archive >

void Atom::serialize ( Archive &  ar )

inline

References atomic_number.

template<typename Archive >

void Atom::serialize ( Archive &  ar )

inline

References atomic_number.

template<typename Archive >

void Atom::serialize ( Archive &  ar )

inline

References atomic_number.

Member Data Documentation

unsigned int Atom::atomic_number

Atomic number.

Referenced by operator<<(), and serialize().

std::vector<BasisFunc> Atom::basis

protected

Vector<double, 3> Atom::center

protected

double Atom::q

Coordinates and charge in atomic units.

Referenced by operator<<().

double Atom::x

Referenced by Molecule::get_all_coords(), Molecule::get_all_coords_vec(), and operator<<().

double Atom::y

Referenced by Molecule::get_all_coords(), Molecule::get_all_coords_vec(), and operator<<().

double Atom::z

Referenced by Molecule::get_all_coords(), Molecule::get_all_coords_vec(), and operator<<().

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

• DFcode/molecule.h
• mentity.h
• atom.h