Numerical_Orbital Class Reference

#include <ORB_atomic.h>

Collaboration diagram for Numerical_Orbital:

Public Member Functions
	Numerical_Orbital ()
	~Numerical_Orbital ()
const int &	getLmax () const
const double &	getRcut () const
const int &	getType () const
const int &	getTotal_nchi () const
const int &	getNchi (const int l) const
const std::string &	getLabel () const
const Numerical_Orbital_Lm &	PhiLN (const int &L, const int &N) const
void	set_orbital_info (const int &type_in, const std::string &label_in, const int &lmax_in, const int *nchi_in, const int &total_nchi)
std::vector< Numerical_Orbital_Lm > &	chi ()

Static Public Member Functions
static double &	get_distance ()
	about the distance between two atoms.
static double	getX ()
static double	getY ()
static double	getZ ()
static ModuleBase::Vector3< double > &	getR1 ()
static ModuleBase::Vector3< double > &	getR2 ()
static ModuleBase::Vector3< double > &	getdR ()
static void	set_position (const ModuleBase::Vector3< double > &R1_in, const ModuleBase::Vector3< double > &R2_in)

Private Attributes
std::string	label
int	type
int	lmax
std::vector< int >	nchi
int	total_nchi
int	max_nchi
ModuleBase::IntArray	find_chi
double	rcut
std::vector< Numerical_Orbital_Lm >	phiLN

Static Private Attributes
static Numerical_Orbital_AtomRelation	NOAR

Friends
class	LCAO_Orbitals

Detailed Description

CLASS Num_Orbital

Note : contain information about atoms

Feature : set and store information about atoms

Constructor & Destructor Documentation

Numerical_Orbital()

Numerical_Orbital::Numerical_Orbital

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)

~Numerical_Orbital()

Numerical_Orbital::~Numerical_Orbital

(

)

Member Function Documentation

chi()

std::vector< Numerical_Orbital_Lm > & Numerical_Orbital::chi ( )

inline

get_distance()

static double & Numerical_Orbital::get_distance ( )

inlinestatic

about the distance between two atoms.

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getdR()

static ModuleBase::Vector3< double > & Numerical_Orbital::getdR ( )

inlinestatic

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getLabel()

const std::string & Numerical_Orbital::getLabel ( ) const

inline

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getLmax()

const int & Numerical_Orbital::getLmax ( ) const

inline

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getNchi()

const int & Numerical_Orbital::getNchi ( const int  l ) const

inline

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getR1()

static ModuleBase::Vector3< double > & Numerical_Orbital::getR1 ( )

inlinestatic

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getR2()

static ModuleBase::Vector3< double > & Numerical_Orbital::getR2 ( )

inlinestatic

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getRcut()

const double & Numerical_Orbital::getRcut ( ) const

inline

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getTotal_nchi()

const int & Numerical_Orbital::getTotal_nchi ( ) const

inline

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getType()

const int & Numerical_Orbital::getType ( ) const

inline

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getX()

static double Numerical_Orbital::getX ( )

inlinestatic

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getY()

static double Numerical_Orbital::getY ( )

inlinestatic

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getZ()

static double Numerical_Orbital::getZ ( )

inlinestatic

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PhiLN()

const Numerical_Orbital_Lm & Numerical_Orbital::PhiLN ( const int &  L, const int &  N  ) const

inline

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set_orbital_info()

void Numerical_Orbital::set_orbital_info	(	const int &	type_in,
		const std::string &	label_in,
		const int &	lmax_in,
		const int *	nchi_in,
		const int &	total_nchi
	)

set information about Numerical Orbital

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set_position()

static void Numerical_Orbital::set_position ( const ModuleBase::Vector3< double > &  R1_in, const ModuleBase::Vector3< double > &  R2_in  )

inlinestatic

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Friends And Related Symbol Documentation

LCAO_Orbitals

friend class LCAO_Orbitals

friend

Member Data Documentation

find_chi

ModuleBase::IntArray Numerical_Orbital::find_chi

private

label

std::string Numerical_Orbital::label

private

lmax

int Numerical_Orbital::lmax

private

max_nchi

int Numerical_Orbital::max_nchi

private

nchi

std::vector<int> Numerical_Orbital::nchi

private

NOAR

Numerical_Orbital_AtomRelation Numerical_Orbital::NOAR

staticprivate

phiLN

std::vector<Numerical_Orbital_Lm> Numerical_Orbital::phiLN

private

rcut

double Numerical_Orbital::rcut

private

total_nchi

int Numerical_Orbital::total_nchi

private

type

int Numerical_Orbital::type

private

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_ao/ORB_atomic.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_ao/ORB_atomic.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/test/tmp_mocks.cpp