Center2_Orb::Orb11 Class Reference

#include <center2_orb-orb11.h>

Collaboration diagram for Center2_Orb::Orb11:

Public Member Functions
	Orb11 (const Numerical_Orbital_Lm &nA_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 &mA, const int &mB) const
ModuleBase::Vector3< double >	cal_grad_overlap (const ModuleBase::Vector3< double > &RA, const ModuleBase::Vector3< double > &RB, const int &mA, const int &mB) const

Private Attributes
const Numerical_Orbital_Lm &	nA
const Numerical_Orbital_Lm &	nB
const ModuleBase::Sph_Bessel_Recursive::D2 *	psb_
const ORB_gaunt_table &	MGT
std::map< int, std::vector< double > >	Table_r
std::map< int, std::vector< double > >	Table_dr
const double	dr_ = 0.01

Constructor & Destructor Documentation

Orb11()

Center2_Orb::Orb11::Orb11	(	const Numerical_Orbital_Lm &	nA_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::Orb11::cal_grad_overlap	(	const ModuleBase::Vector3< double > &	RA,
		const ModuleBase::Vector3< double > &	RB,
		const int &	mA,
		const int &	mB
	)		const

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cal_overlap()

double Center2_Orb::Orb11::cal_overlap	(	const ModuleBase::Vector3< double > &	RA,
		const ModuleBase::Vector3< double > &	RB,
		const int &	mA,
		const int &	mB
	)		const

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init_radial_table() [1/2]

void Center2_Orb::Orb11::init_radial_table

(

)

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init_radial_table() [2/2]

void Center2_Orb::Orb11::init_radial_table

(

const std::set< size_t > &

radials

)

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Member Data Documentation

dr_

const double Center2_Orb::Orb11::dr_ = 0.01

private

MGT

const ORB_gaunt_table& Center2_Orb::Orb11::MGT

private

nA

const Numerical_Orbital_Lm& Center2_Orb::Orb11::nA

private

nB

const Numerical_Orbital_Lm& Center2_Orb::Orb11::nB

private

psb_

const ModuleBase::Sph_Bessel_Recursive::D2* Center2_Orb::Orb11::psb_

private

Table_dr

std::map<int, std::vector<double> > Center2_Orb::Orb11::Table_dr

private

Table_r

std::map<int, std::vector<double> > Center2_Orb::Orb11::Table_r

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-orb11.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/center2_orb-orb11.cpp