Center2_Orb::Orb21 Class Reference

#include <center2_orb-orb21.h>

Collaboration diagram for Center2_Orb::Orb21:

Public Member Functions
	Orb21 (const Numerical_Orbital_Lm &nA1_in, const Numerical_Orbital_Lm &nA2_in, const Numerical_Orbital_Lm &nB_in, const ModuleBase::Sph_Bessel_Recursive::D2 *psb, const ORB_gaunt_table &MGT_in)
void	init_radial_table ()
void	init_radial_table (const std::set< size_t > &radials)
double	cal_overlap (const ModuleBase::Vector3< double > &RA, const ModuleBase::Vector3< double > &RB, const int &mA1, const int &mA2, const int &mB) const
ModuleBase::Vector3< double >	cal_grad_overlap (const ModuleBase::Vector3< double > &RA, const ModuleBase::Vector3< double > &RB, const int &mA1, const int &mA2, const int &mB) const

Private Attributes
const Numerical_Orbital_Lm &	nA1
const Numerical_Orbital_Lm &	nA2
const Numerical_Orbital_Lm &	nB
const ModuleBase::Sph_Bessel_Recursive::D2 *	psb_
const ORB_gaunt_table &	MGT
std::map< int, Numerical_Orbital_Lm >	nA
std::map< int, Center2_Orb::Orb11 >	orb11s

Constructor & Destructor Documentation

Orb21()

Center2_Orb::Orb21::Orb21	(	const Numerical_Orbital_Lm &	nA1_in,
		const Numerical_Orbital_Lm &	nA2_in,
		const Numerical_Orbital_Lm &	nB_in,
		const ModuleBase::Sph_Bessel_Recursive::D2 *	psb,
		const ORB_gaunt_table &	MGT_in
	)

Member Function Documentation

cal_grad_overlap()

ModuleBase::Vector3< double > Center2_Orb::Orb21::cal_grad_overlap	(	const ModuleBase::Vector3< double > &	RA,
		const ModuleBase::Vector3< double > &	RB,
		const int &	mA1,
		const int &	mA2,
		const int &	mB
	)		const

cal_overlap()

double Center2_Orb::Orb21::cal_overlap	(	const ModuleBase::Vector3< double > &	RA,
		const ModuleBase::Vector3< double > &	RB,
		const int &	mA1,
		const int &	mA2,
		const int &	mB
	)		const

init_radial_table() [1/2]

void Center2_Orb::Orb21::init_radial_table

(

)

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init_radial_table() [2/2]

void Center2_Orb::Orb21::init_radial_table

(

const std::set< size_t > &

radials

)

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Member Data Documentation

MGT

const ORB_gaunt_table& Center2_Orb::Orb21::MGT

private

nA

std::map<int, Numerical_Orbital_Lm> Center2_Orb::Orb21::nA

private

nA1

const Numerical_Orbital_Lm& Center2_Orb::Orb21::nA1

private

nA2

const Numerical_Orbital_Lm& Center2_Orb::Orb21::nA2

private

nB

const Numerical_Orbital_Lm& Center2_Orb::Orb21::nB

private

orb11s

std::map<int, Center2_Orb::Orb11> Center2_Orb::Orb21::orb11s

private

psb_

const ModuleBase::Sph_Bessel_Recursive::D2* Center2_Orb::Orb21::psb_

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_lcao/center2_orb-orb21.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/center2_orb-orb21.cpp