#include <exx_helper.h>

Inheritance diagram for Exx_Helper< T, Device >:

Collaboration diagram for Exx_Helper< T, Device >:

Public Types
using	Real = typename GetTypeReal< T >::type

using	OperatorEXX = hamilt::OperatorEXXPW< T, Device >

Public Member Functions
	Exx_Helper ()=default

virtual	~Exx_Helper ()=default

void	init (const UnitCell &ucell, const Input_para &inp, const ModuleBase::matrix &wg) override

void	before_scf (void p_hamilt, void psi, const Input_para &inp) override

bool	iter_finish (void p_elec, Charge p_charge, void *psi, UnitCell &ucell, const Input_para &inp, bool &conv_esolver, int &iter) override

void	set_firstiter (bool flag=true) override

void	set_wg (const ModuleBase::matrix *wg_) override

void	set_psi (void *psi_) override

void	iter_inc () override

void	set_op () override

bool	exx_after_converge (int &iter, bool ene_conv) override

double	cal_exx_energy (void *psi_) override

bool	get_op_first_iter () const override

void	set_op_first_iter (bool flag) override

void	set_op_exx (void *op) override

Public Member Functions inherited from Exx_HelperBase
	Exx_HelperBase ()=default

virtual	~Exx_HelperBase ()=default

Public Attributes
OperatorEXX *	op_exx = nullptr

Private Attributes
bool	first_iter = false

psi::Psi< T, Device > *	psi = nullptr

const ModuleBase::matrix *	wg = nullptr

int	exx_iter = 0

Member Typedef Documentation

◆ OperatorEXX

template<typename T , typename Device >

using Exx_Helper< T, Device >::OperatorEXX = hamilt::OperatorEXXPW<T, Device>

◆ Real

template<typename T , typename Device >

using Exx_Helper< T, Device >::Real = typename GetTypeReal<T>::type

Constructor & Destructor Documentation

◆ Exx_Helper()

template<typename T , typename Device >

Exx_Helper< T, Device >::Exx_Helper ( )

default

◆ ~Exx_Helper()

template<typename T , typename Device >

virtual Exx_Helper< T, Device >::~Exx_Helper ( )

virtualdefault

Member Function Documentation

◆ before_scf()

template<typename T , typename Device >

void Exx_Helper< T, Device >::before_scf	(	void *	p_hamilt,
		void *	psi,
		const Input_para &	inp
	)

overridevirtual

Return if not a valid calculation type

Return if EXX is not enabled or not PW basis

Set EXX helper to Hamiltonian

Set psi for EXX calculation

Implements Exx_HelperBase.

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◆ cal_exx_energy()

template<typename T , typename Device >

double Exx_Helper< T, Device >::cal_exx_energy ( void * psi_ )

overridevirtual

Implements Exx_HelperBase.

◆ exx_after_converge()

template<typename T , typename Device >

bool Exx_Helper< T, Device >::exx_after_converge	(	int &	iter,
		bool	ene_conv
	)

overridevirtual

Implements Exx_HelperBase.

◆ get_op_first_iter()

template<typename T , typename Device >

bool Exx_Helper< T, Device >::get_op_first_iter ( ) const

inlineoverridevirtual

Implements Exx_HelperBase.

◆ init()

template<typename T , typename Device >

void Exx_Helper< T, Device >::init	(	const UnitCell &	ucell,
		const Input_para &	inp,
		const ModuleBase::matrix &	wg
	)

overridevirtual

Implements Exx_HelperBase.

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◆ iter_finish()

template<typename T , typename Device >

bool Exx_Helper< T, Device >::iter_finish	(	void *	p_elec,
		Charge *	p_charge,
		void *	psi,
		UnitCell &	ucell,
		const Input_para &	inp,
		bool &	conv_esolver,
		int &	iter
	)

overridevirtual

Return if EXX is not enabled

Handle separate_loop mode

Implements Exx_HelperBase.

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◆ iter_inc()

template<typename T , typename Device >

void Exx_Helper< T, Device >::iter_inc ( )

inlineoverridevirtual

Implements Exx_HelperBase.

◆ set_firstiter()

template<typename T , typename Device >

void Exx_Helper< T, Device >::set_firstiter ( bool flag = true )

inlineoverridevirtual

Implements Exx_HelperBase.

◆ set_op()

template<typename T , typename Device >

void Exx_Helper< T, Device >::set_op ( )

inlineoverridevirtual

Implements Exx_HelperBase.

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◆ set_op_exx()

template<typename T , typename Device >

void Exx_Helper< T, Device >::set_op_exx ( void * op )

inlineoverridevirtual

Implements Exx_HelperBase.

◆ set_op_first_iter()

template<typename T , typename Device >

void Exx_Helper< T, Device >::set_op_first_iter ( bool flag )

inlineoverridevirtual

Implements Exx_HelperBase.

◆ set_psi()

template<typename T , typename Device >

void Exx_Helper< T, Device >::set_psi ( void * psi_ )

overridevirtual

Implements Exx_HelperBase.

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◆ set_wg()

template<typename T , typename Device >

void Exx_Helper< T, Device >::set_wg ( const ModuleBase::matrix * wg_ )

inlineoverridevirtual

Implements Exx_HelperBase.

Member Data Documentation

◆ exx_iter

template<typename T , typename Device >

int Exx_Helper< T, Device >::exx_iter = 0

private

◆ first_iter

template<typename T , typename Device >

bool Exx_Helper< T, Device >::first_iter = false

private

◆ op_exx

template<typename T , typename Device >

OperatorEXX* Exx_Helper< T, Device >::op_exx = nullptr

◆ psi

template<typename T , typename Device >

psi::Psi<T, Device>* Exx_Helper< T, Device >::psi = nullptr

private

◆ wg

template<typename T , typename Device >

const ModuleBase::matrix* Exx_Helper< T, Device >::wg = nullptr

private

The documentation for this struct was generated from the following files:

/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/exx_helper.h
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/exx_helper.cpp

Public Types

Public Member Functions

Public Attributes

Private Attributes

Member Typedef Documentation

◆ OperatorEXX

◆ Real

Constructor & Destructor Documentation

◆ Exx_Helper()

◆ ~Exx_Helper()

Member Function Documentation

◆ before_scf()

◆ cal_exx_energy()

◆ exx_after_converge()

◆ get_op_first_iter()

◆ init()

◆ iter_finish()

◆ iter_inc()

◆ set_firstiter()

◆ set_op()

◆ set_op_exx()

◆ set_op_first_iter()

◆ set_psi()

◆ set_wg()

Member Data Documentation

◆ exx_iter

◆ first_iter

◆ op_exx

◆ psi

◆ wg