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<<().

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

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation