#include <ORB_atomic_lm.h>

Collaboration diagram for Numerical_Orbital_Lm:

Public Types
enum class	Psi_Type { Psi , Psif , Psik , Psik2 }

Public Member Functions
	Numerical_Orbital_Lm ()

	~Numerical_Orbital_Lm ()

void	set_orbital_info (const std::string &label_in, const int &index_atom_type_in, const int &angular_momentum_l_in, const int &index_chi_in, const int &nr_in, const double rab_in, const double r_radial_in, const Psi_Type &psi_type, const double *psi_in, const int &nk_in, const double &dk_in, const double &dr_uniform, bool flag_plot, bool flag_sbpool, const bool &force_flag)
	EXPLAIN : set information about Numerical_Orbital_Lm.

const std::string &	getLabel () const

const int &	getType () const

const int &	getL () const

const int &	getChi () const

const double *	getPsiuniform () const

const double *	getDpsiuniform () const

const int &	getNruniform () const

const double &	getDruniform () const

const int &	getNr () const

const int &	getNk () const

const double &	getRcut () const

const double &	getKcut () const

const double *	getRadial () const

const std::vector< double > &	get_r_radial () const

const double &	getRadial (const int ir) const

const double *	getRab () const

const std::vector< double > &	get_rab () const

const double &	getRab (const int ir) const

const double &	getDk () const

const double *	getKpoint () const

const double &	getKpoint (const int ik) const

const std::vector< double > &	get_k_radial () const

const double *	getPsi () const

const double &	getPsi (const int ir) const

const std::vector< double > &	get_psi () const

const double *	getPsi_r () const

const double &	getPsi_r (const int ir) const

const double *	getPsif () const

const double &	getPsif (const int ik) const

const std::vector< double > &	get_psif () const

const double *	getPsi_k () const

const double &	getPsi_k (const int ik) const

const std::vector< double > &	get_psi_k () const

const double *	getPsi_k2 () const

const double &	getPsi_k2 (const int ik) const

const std::vector< double > &	get_psi_k2 () const

Public Attributes
std::vector< double >	psi_uniform

std::vector< double >	dpsi_uniform

std::vector< double >	ddpsi_uniform

int	nr_uniform

double	dr_uniform

double	zty
	the valus of psi at 0.

Private Member Functions
void	copy_parameter (const std::string &label_in, const int &index_atom_type_in, const int &angular_momentum_l_in, const int &index_chi_in, const int &nr_in, const double rab_in, const double r_radial_in, const int &nk_in, const double &dk_in, const double &dr_uniform_in)

void	cal_kradial (void)

void	cal_kradial_sbpool (void)

void	cal_rradial_sbpool (void)

void	plot () const

void	extra_uniform (const double &dr_uniform_in, const bool &force_flag)

Private Attributes
std::string	label

int	index_atom_type

int	angular_momentum_l

int	index_chi

int	nr

int	nk

double	rcut

double	kcut

double	dk

std::vector< double >	r_radial
	points of r

std::vector< double >	k_radial

std::vector< double >	rab

std::vector< double >	psi
	psi(r)

std::vector< double >	psir
	psi(r) * r

std::vector< double >	psif
	psi(k)

std::vector< double >	psik
	psi(k) * k

std::vector< double >	psik2
	psi(k) * k^2

Friends
class	Numerical_Orbital

Detailed Description

CLASS Num_orbital_lm

Note : contain information about each orbital : psi(l,m) all features of orbital's shape

Member Enumeration Documentation

◆ Psi_Type

enum class Numerical_Orbital_Lm::Psi_Type

strong

Enumerator
Psi
Psif
Psik
Psik2

Constructor & Destructor Documentation

◆ Numerical_Orbital_Lm()

Numerical_Orbital_Lm::Numerical_Orbital_Lm ( )

◆ ~Numerical_Orbital_Lm()

Numerical_Orbital_Lm::~Numerical_Orbital_Lm ( )

Member Function Documentation

◆ cal_kradial()

void Numerical_Orbital_Lm::cal_kradial ( void )

private

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◆ cal_kradial_sbpool()

void Numerical_Orbital_Lm::cal_kradial_sbpool ( void )

private

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◆ cal_rradial_sbpool()

void Numerical_Orbital_Lm::cal_rradial_sbpool ( void )

private

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◆ copy_parameter()

void Numerical_Orbital_Lm::copy_parameter	(	const std::string &	label_in,
		const int &	index_atom_type_in,
		const int &	angular_momentum_l_in,
		const int &	index_chi_in,
		const int &	nr_in,
		const double *	rab_in,
		const double *	r_radial_in,
		const int &	nk_in,
		const double &	dk_in,
		const double &	dr_uniform_in
	)

private

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◆ extra_uniform()

void Numerical_Orbital_Lm::extra_uniform	(	const double &	dr_uniform_in,
		const bool &	force_flag
	)

private

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◆ get_k_radial()

const std::vector< double > & Numerical_Orbital_Lm::get_k_radial ( ) const

inline

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◆ get_psi()

const std::vector< double > & Numerical_Orbital_Lm::get_psi ( ) const

inline

◆ get_psi_k()

const std::vector< double > & Numerical_Orbital_Lm::get_psi_k ( ) const

inline

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◆ get_psi_k2()

const std::vector< double > & Numerical_Orbital_Lm::get_psi_k2 ( ) const

inline

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◆ get_psif()

const std::vector< double > & Numerical_Orbital_Lm::get_psif ( ) const

inline

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◆ get_r_radial()

const std::vector< double > & Numerical_Orbital_Lm::get_r_radial ( ) const

inline

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◆ get_rab()

const std::vector< double > & Numerical_Orbital_Lm::get_rab ( ) const

inline

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◆ getChi()

const int & Numerical_Orbital_Lm::getChi ( ) const

inline

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◆ getDk()

const double & Numerical_Orbital_Lm::getDk ( ) const

inline

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◆ getDpsiuniform()

const double * Numerical_Orbital_Lm::getDpsiuniform ( ) const

inline

◆ getDruniform()

const double & Numerical_Orbital_Lm::getDruniform ( ) const

inline

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◆ getKcut()

const double & Numerical_Orbital_Lm::getKcut ( ) const

inline

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◆ getKpoint() [1/2]

const double * Numerical_Orbital_Lm::getKpoint ( ) const

inline

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◆ getKpoint() [2/2]

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

inline

◆ getL()

const int & Numerical_Orbital_Lm::getL ( ) const

inline

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◆ getLabel()

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

inline

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◆ getNk()

const int & Numerical_Orbital_Lm::getNk ( ) const

inline

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◆ getNr()

const int & Numerical_Orbital_Lm::getNr ( ) const

inline

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◆ getNruniform()

const int & Numerical_Orbital_Lm::getNruniform ( ) const

inline

◆ getPsi() [1/2]

const double * Numerical_Orbital_Lm::getPsi ( ) const

inline

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◆ getPsi() [2/2]

const double & Numerical_Orbital_Lm::getPsi ( const int ir ) const

inline

◆ getPsi_k() [1/2]

const double * Numerical_Orbital_Lm::getPsi_k ( ) const

inline

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◆ getPsi_k() [2/2]

const double & Numerical_Orbital_Lm::getPsi_k ( const int ik ) const

inline

◆ getPsi_k2() [1/2]

const double * Numerical_Orbital_Lm::getPsi_k2 ( ) const

inline

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◆ getPsi_k2() [2/2]

const double & Numerical_Orbital_Lm::getPsi_k2 ( const int ik ) const

inline

◆ getPsi_r() [1/2]

const double * Numerical_Orbital_Lm::getPsi_r ( ) const

inline

◆ getPsi_r() [2/2]

const double & Numerical_Orbital_Lm::getPsi_r ( const int ir ) const

inline

◆ getPsif() [1/2]

const double * Numerical_Orbital_Lm::getPsif ( ) const

inline

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◆ getPsif() [2/2]

const double & Numerical_Orbital_Lm::getPsif ( const int ik ) const

inline

◆ getPsiuniform()

const double * Numerical_Orbital_Lm::getPsiuniform ( ) const

inline

◆ getRab() [1/2]

const double * Numerical_Orbital_Lm::getRab ( ) const

inline

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◆ getRab() [2/2]

const double & Numerical_Orbital_Lm::getRab ( const int ir ) const

inline

◆ getRadial() [1/2]

const double * Numerical_Orbital_Lm::getRadial ( ) const

inline

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◆ getRadial() [2/2]

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

inline

◆ getRcut()

const double & Numerical_Orbital_Lm::getRcut ( ) const

inline

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◆ getType()

const int & Numerical_Orbital_Lm::getType ( ) const

inline

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◆ plot()

void Numerical_Orbital_Lm::plot ( void ) const

private

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◆ set_orbital_info()

void Numerical_Orbital_Lm::set_orbital_info	(	const std::string &	label_in,
		const int &	index_atom_type_in,
		const int &	angular_momentum_l_in,
		const int &	index_chi_in,
		const int &	nr_in,
		const double *	rab_in,
		const double *	r_radial_in,
		const Psi_Type &	psi_type,
		const double *	psi_in,
		const int &	nk_in,
		const double &	dk_in,
		const double &	dr_uniform,
		bool	flag_plot,
		bool	flag_sbpool,
		const bool &	force_flag
	)

EXPLAIN : set information about Numerical_Orbital_Lm.

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Friends And Related Symbol Documentation

◆ Numerical_Orbital

friend class Numerical_Orbital

friend

Member Data Documentation

◆ angular_momentum_l

int Numerical_Orbital_Lm::angular_momentum_l

private

◆ ddpsi_uniform

std::vector<double> Numerical_Orbital_Lm::ddpsi_uniform

◆ dk

double Numerical_Orbital_Lm::dk

private

◆ dpsi_uniform

std::vector<double> Numerical_Orbital_Lm::dpsi_uniform

◆ dr_uniform

double Numerical_Orbital_Lm::dr_uniform

◆ index_atom_type

int Numerical_Orbital_Lm::index_atom_type

private

◆ index_chi

int Numerical_Orbital_Lm::index_chi

private

◆ k_radial

std::vector<double> Numerical_Orbital_Lm::k_radial

private

◆ kcut

double Numerical_Orbital_Lm::kcut

private

◆ label

std::string Numerical_Orbital_Lm::label

private

◆ nk

int Numerical_Orbital_Lm::nk

private

◆ nr

int Numerical_Orbital_Lm::nr

private

◆ nr_uniform

int Numerical_Orbital_Lm::nr_uniform

◆ psi

std::vector<double> Numerical_Orbital_Lm::psi

private

psi(r)

◆ psi_uniform

std::vector<double> Numerical_Orbital_Lm::psi_uniform

◆ psif

std::vector<double> Numerical_Orbital_Lm::psif

private

psi(k)

◆ psik

std::vector<double> Numerical_Orbital_Lm::psik

private

psi(k) * k

◆ psik2

std::vector<double> Numerical_Orbital_Lm::psik2

private

psi(k) * k^2

◆ psir

std::vector<double> Numerical_Orbital_Lm::psir

private

psi(r) * r

◆ r_radial

std::vector<double> Numerical_Orbital_Lm::r_radial

private

points of r

◆ rab

std::vector<double> Numerical_Orbital_Lm::rab

private

◆ rcut

double Numerical_Orbital_Lm::rcut

private

◆ zty

double Numerical_Orbital_Lm::zty

the valus of psi at 0.

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_lm.h
/home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_ao/ORB_atomic_lm.cpp

Public Types

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Friends

Detailed Description

CLASS Num_orbital_lm

Member Enumeration Documentation

◆ Psi_Type

Constructor & Destructor Documentation

◆ Numerical_Orbital_Lm()

◆ ~Numerical_Orbital_Lm()

Member Function Documentation

◆ cal_kradial()

◆ cal_kradial_sbpool()

◆ cal_rradial_sbpool()

◆ copy_parameter()

◆ extra_uniform()

◆ get_k_radial()

◆ get_psi()

◆ get_psi_k()

◆ get_psi_k2()

◆ get_psif()

◆ get_r_radial()

◆ get_rab()

◆ getChi()

◆ getDk()

◆ getDpsiuniform()

◆ getDruniform()

◆ getKcut()

◆ getKpoint() [1/2]

◆ getKpoint() [2/2]

◆ getL()

◆ getLabel()

◆ getNk()

◆ getNr()

◆ getNruniform()

◆ getPsi() [1/2]

◆ getPsi() [2/2]

◆ getPsi_k() [1/2]

◆ getPsi_k() [2/2]

◆ getPsi_k2() [1/2]

◆ getPsi_k2() [2/2]

◆ getPsi_r() [1/2]

◆ getPsi_r() [2/2]

◆ getPsif() [1/2]

◆ getPsif() [2/2]

◆ getPsiuniform()

◆ getRab() [1/2]

◆ getRab() [2/2]

◆ getRadial() [1/2]

◆ getRadial() [2/2]

◆ getRcut()

◆ getType()

◆ plot()

◆ set_orbital_info()

Friends And Related Symbol Documentation

◆ Numerical_Orbital

Member Data Documentation

◆ angular_momentum_l

◆ ddpsi_uniform

◆ dk

◆ dpsi_uniform

◆ dr_uniform

◆ index_atom_type

◆ index_chi

◆ k_radial

◆ kcut

◆ label

◆ nk

◆ nr

◆ nr_uniform

◆ psi

◆ psi_uniform

◆ psif

◆ psik

◆ psik2

◆ psir

◆ r_radial