GQCP::Nucleus Class Reference

#include <Nucleus.hpp>

Collaboration diagram for GQCP::Nucleus:

Public Member Functions
	Nucleus (const size_t Z, const double x, const double y, const double z)
	Nucleus (const size_t Z, const Vector< double, 3 > &position)
	Nucleus ()
double	calculateDistanceWith (const Nucleus &other) const
std::string	description () const
std::string	element () const
size_t	charge () const
const Vector< double, 3 > &	position () const

Static Public Member Functions
static std::function< bool(const Nucleus &, const Nucleus &)>	sortComparer (const double tolerance=1.0e-08)
static std::function< bool(const Nucleus &, const Nucleus &)>	equalityComparer (const double tolerance=1.0e-08)

Friends
std::ostream &	operator<< (std::ostream &os, const Nucleus &nucleus)

Detailed Description

A class that represents a nucleus: it has a charge and a position in space

Constructor & Destructor Documentation

Nucleus() [1/3]

GQCP::Nucleus::Nucleus	(	const size_t	Z,
		const double	x,
		const double	y,
		const double	z
	)

Parameters

Z	the atomic number (Z) of the nucleus
x	the x-position of the nucleus in bohr
y	the y-position of the nucleus in bohr
z	the z-position of the nucleus in bohr

Nucleus() [2/3]

GQCP::Nucleus::Nucleus	(	const size_t	Z,
		const Vector< double, 3 > &	position
	)

Parameters

Z	the atomic number (Z) of the nucleus
position	the position of the nucleus in bohr

Nucleus() [3/3]

GQCP::Nucleus::Nucleus

(

)

Default constructor, creating a 'ghost' nucleus (i.e. Bq) in the origin

Member Function Documentation

calculateDistanceWith()

double GQCP::Nucleus::calculateDistanceWith

(

const Nucleus &

other

)

const

Parameters

other

the other nucleus

Returns

the Euclidian distance between this nucleus and the other

charge()

size_t GQCP::Nucleus::charge ( ) const

inline

Returns

the charge of this nucleus

description()

std::string GQCP::Nucleus::description ( ) const

inline

Returns

a textual description of this nucleus.

element()

std::string GQCP::Nucleus::element ( ) const

inline

Returns

The string representation of the element that corresponds to this nucleus.

equalityComparer()

std::function< bool(const Nucleus &, const Nucleus &)> GQCP::Nucleus::equalityComparer ( const double  tolerance = 1.0e-08 )

static

Returns

a functor that can be used in checking atom for equality. Atoms are equal if their charge and position are equal

position()

const Vector< double, 3 > & GQCP::Nucleus::position ( ) const

inline

Returns

the position of this nucleus

sortComparer()

std::function< bool(const Nucleus &, const Nucleus &)> GQCP::Nucleus::sortComparer ( const double  tolerance = 1.0e-08 )

static

Returns

a functor that can be used in sorting atoms. It features a custom implementation, in which the x-coordinate takes precedence over the y-coordinate, which in turn takes precedence over the z-coordinate

Friends And Related Function Documentation

operator<<

std::ostream & operator<< ( std::ostream &  os, const Nucleus &  nucleus  )

friend

Overloading of operator<< for a Nucleus to be used with ostreams

Parameters

os	the output stream to which the nucleus should be concatenated
nucleus	the nucleus which should be concatenated to the output stream

Returns

the updated output stream

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

• /__w/GQCP/GQCP/gqcp/include/Molecule/Nucleus.hpp
• /__w/GQCP/GQCP/gqcp/src/Molecule/Nucleus.cpp