Numerical_Nonlocal_Lm Class Reference

#include <ORB_nonlocal_lm.h>

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Public Member Functions
	Numerical_Nonlocal_Lm ()
	use SplineD2
	~Numerical_Nonlocal_Lm ()
const int &	getL () const
const int &	getType () const
const double &	getRcut () const
const int &	getNr () const
const double *	getRadial () const
const double &	getRadial (const int &ir) const
const double *	getBeta_r () const
const double &	getBeta_r (const int &ir) const
const double &	getDk () const
const double *	getKpoint () const
const double &	getKpoint (const int &ik) const
const double *	getBeta_k () const
const double &	getBeta_k (const int &ik) const
const int &	getNk () const
const double &	getDruniform () const
Numerical_Nonlocal_Lm &	operator= (const Numerical_Nonlocal_Lm &nol)
void	set_NL_proj (const std::string &label, const int &index_atom_type_in, const int &angular_momentum_l_in, const int &nr_in, const double *rab_in, const double *r_radial_in, const double *beta_r_in, const int &nk_in, const double &dk_in, const double &dr_uniform_in)
void	plot (const int &my_rank) const

Public Attributes
double *	beta_uniform
double *	dbeta_uniform
int	nr_uniform
double	dr_uniform

Private Member Functions
void	freemem (void)
void	renew (void)
void	get_kradial (void)

Private Attributes
std::string	label
int	index_atom_type
int	angular_momentum_l
int	index_proj
int	nr
int	nk
double	rcut
double	kcut
double	dk
double *	r_radial
double *	k_radial
double *	rab
double *	beta_r
double *	beta_k

Detailed Description

CLASS Numerical_Nonlocal_Lm

Note : contain information about each projector all features of projector's shape

AUTHOR : liaochen

DATE : 2008-03-04

Constructor & Destructor Documentation

Numerical_Nonlocal_Lm()

Numerical_Nonlocal_Lm::Numerical_Nonlocal_Lm

(

)

use SplineD2

use Polynomial_Interpolation_xy, Spherical_Bessel

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~Numerical_Nonlocal_Lm()

Numerical_Nonlocal_Lm::~Numerical_Nonlocal_Lm

(

)

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Member Function Documentation

freemem()

void Numerical_Nonlocal_Lm::freemem ( void  )

private

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get_kradial()

void Numerical_Nonlocal_Lm::get_kradial ( void  )

private

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getBeta_k() [1/2]

const double * Numerical_Nonlocal_Lm::getBeta_k ( ) const

inline

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getBeta_k() [2/2]

const double & Numerical_Nonlocal_Lm::getBeta_k ( const int &  ik ) const

inline

getBeta_r() [1/2]

const double * Numerical_Nonlocal_Lm::getBeta_r ( ) const

inline

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getBeta_r() [2/2]

const double & Numerical_Nonlocal_Lm::getBeta_r ( const int &  ir ) const

inline

getDk()

const double & Numerical_Nonlocal_Lm::getDk ( ) const

inline

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getDruniform()

const double & Numerical_Nonlocal_Lm::getDruniform ( ) const

inline

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getKpoint() [1/2]

const double * Numerical_Nonlocal_Lm::getKpoint ( ) const

inline

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getKpoint() [2/2]

const double & Numerical_Nonlocal_Lm::getKpoint ( const int &  ik ) const

inline

getL()

const int & Numerical_Nonlocal_Lm::getL ( ) const

inline

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getNk()

const int & Numerical_Nonlocal_Lm::getNk ( ) const

inline

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getNr()

const int & Numerical_Nonlocal_Lm::getNr ( ) const

inline

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getRadial() [1/2]

const double * Numerical_Nonlocal_Lm::getRadial ( ) const

inline

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getRadial() [2/2]

const double & Numerical_Nonlocal_Lm::getRadial ( const int &  ir ) const

inline

getRcut()

const double & Numerical_Nonlocal_Lm::getRcut ( ) const

inline

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getType()

const int & Numerical_Nonlocal_Lm::getType ( ) const

inline

operator=()

Numerical_Nonlocal_Lm & Numerical_Nonlocal_Lm::operator=

(

const Numerical_Nonlocal_Lm &

nol

)

plot()

void Numerical_Nonlocal_Lm::plot

(

const int &

my_rank

)

const

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renew()

void Numerical_Nonlocal_Lm::renew ( void  )

private

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set_NL_proj()

void Numerical_Nonlocal_Lm::set_NL_proj	(	const std::string &	label,
		const int &	index_atom_type_in,
		const int &	angular_momentum_l_in,
		const int &	nr_in,
		const double *	rab_in,
		const double *	r_radial_in,
		const double *	beta_r_in,
		const int &	nk_in,
		const double &	dk_in,
		const double &	dr_uniform_in
	)

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Member Data Documentation

angular_momentum_l

int Numerical_Nonlocal_Lm::angular_momentum_l

private

beta_k

double* Numerical_Nonlocal_Lm::beta_k

private

beta_r

double* Numerical_Nonlocal_Lm::beta_r

private

beta_uniform

double* Numerical_Nonlocal_Lm::beta_uniform

dbeta_uniform

double* Numerical_Nonlocal_Lm::dbeta_uniform

dk

double Numerical_Nonlocal_Lm::dk

private

dr_uniform

double Numerical_Nonlocal_Lm::dr_uniform

index_atom_type

int Numerical_Nonlocal_Lm::index_atom_type

private

index_proj

int Numerical_Nonlocal_Lm::index_proj

private

k_radial

double* Numerical_Nonlocal_Lm::k_radial

private

kcut

double Numerical_Nonlocal_Lm::kcut

private

label

std::string Numerical_Nonlocal_Lm::label

private

nk

int Numerical_Nonlocal_Lm::nk

private

nr

int Numerical_Nonlocal_Lm::nr

private

nr_uniform

int Numerical_Nonlocal_Lm::nr_uniform

r_radial

double* Numerical_Nonlocal_Lm::r_radial

private

rab

double* Numerical_Nonlocal_Lm::rab

private

rcut

double Numerical_Nonlocal_Lm::rcut

private

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_ao/ORB_nonlocal_lm.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_ao/ORB_nonlocal_lm.cpp