ORB_gaunt_table Class Reference

#include <ORB_gaunt_table.h>

Collaboration diagram for ORB_gaunt_table:

Public Member Functions
	ORB_gaunt_table ()
	~ORB_gaunt_table ()
void	init_Gaunt_CH (const int &Lmax)
double	Get_Gaunt_CH (const int &l1, const int &m1, const int &l2, const int &m2, const int &l3, const int &m3)
double	Get_Gaunt_SH (const int &l1, const int &mm1, const int &l2, const int &mm2, const int &l3, const int &mm3)
double	Calc_Gaunt_CH (const int &l1, const int &m1, const int &l2, const int &m2, const int &l3, const int &m3)
void	init_Gaunt (const int &lmax)

Static Public Member Functions
static int	get_lm_index (const int l, const int m)
static int	Index_M (const int &m)

Public Attributes
ModuleBase::realArray	Gaunt_Coefficients

Private Member Functions
int	EP_EL (const int &L)
	effective pointers
int	index_func (const int &l1, const int &l2, const int &l3, const int &m3)
double	Fact (const int &n)
void	Swap (int &l1, int &m1, int &l2, int &m2)

Private Attributes
std::map< int, std::map< int, double > >	Gaunt_CH
ModuleBase::matrix	Ylm_Gaunt

Constructor & Destructor Documentation

ORB_gaunt_table()

ORB_gaunt_table::ORB_gaunt_table

(

)

~ORB_gaunt_table()

ORB_gaunt_table::~ORB_gaunt_table

(

)

Member Function Documentation

Calc_Gaunt_CH()

double ORB_gaunt_table::Calc_Gaunt_CH	(	const int &	l1,
		const int &	m1,
		const int &	l2,
		const int &	m2,
		const int &	l3,
		const int &	m3
	)

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EP_EL()

int ORB_gaunt_table::EP_EL ( const int &  L )

private

effective pointers

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Fact()

double ORB_gaunt_table::Fact ( const int &  n )

private

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Get_Gaunt_CH()

double ORB_gaunt_table::Get_Gaunt_CH	(	const int &	l1,
		const int &	m1,
		const int &	l2,
		const int &	m2,
		const int &	l3,
		const int &	m3
	)

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Get_Gaunt_SH()

double ORB_gaunt_table::Get_Gaunt_SH	(	const int &	l1,
		const int &	mm1,
		const int &	l2,
		const int &	mm2,
		const int &	l3,
		const int &	mm3
	)

M defined here are restricted within 0 to 2l+1

should be transformed first

Input value, m1, m2, m3 are restricted within 0 to 2l+1, and should be transformed first.

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get_lm_index()

int ORB_gaunt_table::get_lm_index ( const int  l, const int  m  )

static

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index_func()

int ORB_gaunt_table::index_func ( const int &  l1, const int &  l2, const int &  l3, const int &  m3  )

private

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Index_M()

int ORB_gaunt_table::Index_M ( const int &  m )

static

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init_Gaunt()

void ORB_gaunt_table::init_Gaunt

(

const int &

lmax

)

(1) Make Ylm_Gaunt Table.

(2) Use Ylm_Gaunt to calculate Gaunt Coefficinets element

(3) Make the whole Gaunt Coefficients table

EXPLAIN : make table of Gaunt Coefficients

call Calculate::Cal_G

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init_Gaunt_CH()

void ORB_gaunt_table::init_Gaunt_CH

(

const int &

Lmax

)

Method 2: using WIgner 3j symbols

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Swap()

void ORB_gaunt_table::Swap ( int &  l1, int &  m1, int &  l2, int &  m2  )

private

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Member Data Documentation

Gaunt_CH

std::map<int,std::map<int,double> > ORB_gaunt_table::Gaunt_CH

private

Gaunt_Coefficients

ModuleBase::realArray ORB_gaunt_table::Gaunt_Coefficients

MEthod 2

Directly Calculate integral of

Ylm_Gaunt

ModuleBase::matrix ORB_gaunt_table::Ylm_Gaunt

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_gaunt_table.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_ao/ORB_gaunt_table.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test_para.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/for_testing_input_conv.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/for_testing_klist.h