TwoCenterBundle Class Reference

#include <two_center_bundle.h>

Collaboration diagram for TwoCenterBundle:

Public Member Functions
	TwoCenterBundle ()=default
	~TwoCenterBundle ()=default
TwoCenterBundle &	operator= (TwoCenterBundle &&)=default
void	build_orb (int ntype, const std::string *file_orb0)
void	build_beta (int ntype, Numerical_Nonlocal *nl)
void	build_alpha (int ndesc=0, std::string *file_desc0=nullptr)
void	build_orb_onsite (const double &radius)
void	tabulate ()
void	tabulate (const double lcao_ecut, const double lcao_dk, const double lcao_dr, const double lcao_rmax)
void	to_LCAO_Orbitals (LCAO_Orbitals &orb, const double lcao_ecut, const double lcao_dk, const double lcao_dr, const double lcao_rmax) const
	Overwrites the content of a LCAO_Orbitals object (e.g. ORB) with the current object.

Public Attributes
std::unique_ptr< TwoCenterIntegrator >	kinetic_orb
std::unique_ptr< TwoCenterIntegrator >	overlap_orb
std::unique_ptr< TwoCenterIntegrator >	overlap_orb_beta
std::unique_ptr< TwoCenterIntegrator >	overlap_orb_alpha
std::unique_ptr< TwoCenterIntegrator >	overlap_orb_onsite
std::unique_ptr< RadialCollection >	orb_
std::unique_ptr< RadialCollection >	beta_
std::unique_ptr< RadialCollection >	alpha_
std::unique_ptr< RadialCollection >	orb_onsite_

Constructor & Destructor Documentation

TwoCenterBundle()

TwoCenterBundle::TwoCenterBundle ( )

default

~TwoCenterBundle()

TwoCenterBundle::~TwoCenterBundle ( )

default

Member Function Documentation

build_alpha()

void TwoCenterBundle::build_alpha	(	int	ndesc = 0,
		std::string *	file_desc0 = nullptr
	)

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build_beta()

void TwoCenterBundle::build_beta	(	int	ntype,
		Numerical_Nonlocal *	nl
	)

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build_orb()

void TwoCenterBundle::build_orb	(	int	ntype,
		const std::string *	file_orb0
	)

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build_orb_onsite()

void TwoCenterBundle::build_orb_onsite

(

const double &

radius

)

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operator=()

TwoCenterBundle & TwoCenterBundle::operator= ( TwoCenterBundle &&  )

default

tabulate() [1/2]

void TwoCenterBundle::tabulate

(

)

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tabulate() [2/2]

void TwoCenterBundle::tabulate	(	const double	lcao_ecut,
		const double	lcao_dk,
		const double	lcao_dr,
		const double	lcao_rmax
	)

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to_LCAO_Orbitals()

void TwoCenterBundle::to_LCAO_Orbitals	(	LCAO_Orbitals &	orb,
		const double	lcao_ecut,
		const double	lcao_dk,
		const double	lcao_dr,
		const double	lcao_rmax
	)		const

Overwrites the content of a LCAO_Orbitals object (e.g. ORB) with the current object.

This function provides an interface to the corresponding object in the old module_ao.

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Member Data Documentation

alpha_

std::unique_ptr<RadialCollection> TwoCenterBundle::alpha_

beta_

std::unique_ptr<RadialCollection> TwoCenterBundle::beta_

kinetic_orb

std::unique_ptr<TwoCenterIntegrator> TwoCenterBundle::kinetic_orb

orb_

std::unique_ptr<RadialCollection> TwoCenterBundle::orb_

orb_onsite_

std::unique_ptr<RadialCollection> TwoCenterBundle::orb_onsite_

overlap_orb

std::unique_ptr<TwoCenterIntegrator> TwoCenterBundle::overlap_orb

overlap_orb_alpha

std::unique_ptr<TwoCenterIntegrator> TwoCenterBundle::overlap_orb_alpha

overlap_orb_beta

std::unique_ptr<TwoCenterIntegrator> TwoCenterBundle::overlap_orb_beta

overlap_orb_onsite

std::unique_ptr<TwoCenterIntegrator> TwoCenterBundle::overlap_orb_onsite

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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_nao/two_center_bundle.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_basis/module_nao/two_center_bundle.cpp