#include <NuclearFramework.hpp>

Collaboration diagram for GQCP::NuclearFramework:

Public Member Functions
	NuclearFramework (const std::vector< Nucleus > &nuclei)

double	calculateInternuclearDistanceBetween (const size_t index1, const size_t index2) const

std::string	description () const

const std::vector< Nucleus > &	nucleiAsVector () const

size_t	numberOfNuclei () const

size_t	totalNucleicCharge () const

Static Public Member Functions
static NuclearFramework	HChain (const size_t n, const double spacing, const CartesianDirection axis=CartesianDirection::z)

static NuclearFramework	H2Chain (const size_t n, const double a, const double b, const CartesianDirection axis=CartesianDirection::z)

static NuclearFramework	HRingFromDistance (const size_t n, const double distance)

static NuclearFramework	HRingFromRadius (const size_t n, const double radius)

static NuclearFramework	ReadXYZ (const std::string &xyz_filename)

Friends
std::ostream &	operator<< (std::ostream &os, const NuclearFramework &nuclear_framework)

Detailed Description

A collection of nuclei at fixed positions in space.

The unit of length is chosen to be the atomic unit (a.u.) bohr.

Constructor & Destructor Documentation

◆ NuclearFramework()

GQCP::NuclearFramework::NuclearFramework ( const std::vector< Nucleus > & nuclei )

Parameters

nuclei the nuclei of the nuclear framework

Member Function Documentation

◆ calculateInternuclearDistanceBetween()

double GQCP::NuclearFramework::calculateInternuclearDistanceBetween	(	const size_t	index1,
		const size_t	index2
	)		const

Parameters

index1	the index of the first nucleus
index2	the index of the second nucleus

Returns: the distance between the two nuclei at index1 and index2 in bohr

◆ description()

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

inline

Returns: a textual description of this framework.

◆ H2Chain()

NuclearFramework GQCP::NuclearFramework::H2Chain	(	const size_t	n,
		const double	a,
		const double	b,
		const CartesianDirection	axis = `CartesianDirection::z`
	)

static

Parameters

n	the number of H2-molecules
a	the internuclear distance in bohr
b	the intermolecular distance in bohr
axis	the Cartesian axis on which the H2-chain should be placed

Returns: a H2-chain with the specified internuclear and intermolecular distances

Parameters

n	the number of H2-molecules
a	the internuclear distance in bohr
b	the intermolecular distance in bohr

Returns: a H2-chain with the specified internuclear and intermolecular distances

◆ HChain()

NuclearFramework GQCP::NuclearFramework::HChain	(	const size_t	n,
		const double	spacing,
		const CartesianDirection	axis = `CartesianDirection::z`
	)

static

Parameters

n	the number of H nuclei
spacing	the internuclear spacing in bohr
axis	the Cartesian axis on which the H-chain should be placed

Returns: a H-chain with equal internuclear spacing

Parameters

n	the number of H nuclei
spacing	the internuclear spacing in bohr

Returns: a H-chain with equal internuclear spacing

◆ HRingFromDistance()

NuclearFramework GQCP::NuclearFramework::HRingFromDistance	(	const size_t	n,
		const double	distance
	)

static

Parameters

n	the number of hydrogens
distance	the distance (in bohr) between neighbouring hydrogen atoms

Returns: a regular H-ring where neighbouring hydrogens are separated by the given distance

◆ HRingFromRadius()

NuclearFramework GQCP::NuclearFramework::HRingFromRadius	(	const size_t	n,
		const double	radius
	)

static

Parameters

n	the number of hydrogens
radius	the radius (in bohr) of the circumscribed circle

Returns: a regular H-ring whose hydrogens are on the circle with the given radius

◆ nucleiAsVector()

const std::vector< Nucleus > & GQCP::NuclearFramework::nucleiAsVector ( ) const

inline

Returns: the nuclei in this nuclear framework as a std::vector

◆ numberOfNuclei()

size_t GQCP::NuclearFramework::numberOfNuclei ( ) const

inline

Returns: the number of nuclei in this nuclear framework

◆ ReadXYZ()

NuclearFramework GQCP::NuclearFramework::ReadXYZ ( const std::string & xyz_filename )

static

Construct a nuclear framework based on the content of a given .xyz-file. In an .xyz-file, the nuclear coordinates are in Angstrom

Parameters

xyz_filename the .xyz-file that contains the nuclear coordinates in Angstrom

◆ totalNucleicCharge()

size_t GQCP::NuclearFramework::totalNucleicCharge ( ) const

Returns: the sum of all the charges of the nuclei

Friends And Related Function Documentation

◆ operator<<

std::ostream & operator<<	(	std::ostream &	os,
		const NuclearFramework &	nuclear_framework
	)

friend

Parameters

os	the output stream which the nuclear framework should be concatenated to
nuclear_framework	the nuclear framework that should be concatenated to the output stream

Returns: the updated output stream

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

/__w/GQCP/GQCP/gqcp/include/Molecule/NuclearFramework.hpp
/__w/GQCP/GQCP/gqcp/src/Molecule/NuclearFramework.cpp

Public Member Functions

Static Public Member Functions

Friends

Detailed Description

Constructor & Destructor Documentation

◆ NuclearFramework()

Member Function Documentation

◆ calculateInternuclearDistanceBetween()

◆ description()

◆ H2Chain()

◆ HChain()

◆ HRingFromDistance()

◆ HRingFromRadius()

◆ nucleiAsVector()

◆ numberOfNuclei()

◆ ReadXYZ()

◆ totalNucleicCharge()

Friends And Related Function Documentation

◆ operator<<