#include <exx_lip.h>

Collaboration diagram for Exx_Lip< T, Device >:

Classes
struct	k_package

Public Member Functions
	Exx_Lip (const Exx_Info::Exx_Info_Lip &info_in)

	~Exx_Lip ()

	Exx_Lip (const Exx_Info::Exx_Info_Lip &info_in, const ModuleSymmetry::Symmetry &symm, K_Vectors kv_ptr_in, psi::Psi< T, Device > psi_local_in, psi::Psi< T, Device > kspw_psi_ptr_in, const ModulePW::PW_Basis_K wfc_basis_in, const ModulePW::PW_Basis rho_basis_in, const Structure_Factor &sf, const UnitCell ucell_ptr_in, const elecstate::ElecState *pelec_in)

void	cal_exx ()

const std::vector< std::vector< std::vector< T > > > &	get_exx_matrix () const

Treal	get_exx_energy () const

void	write_q_pack () const

void	set_hvec (const int ik, const T *const hvec, const int naos, const int nbands)

psi::Psi< T, Device >	get_hvec () const

Public Attributes
const Exx_Info::Exx_Info_Lip &	info

const ModulePW::PW_Basis *	rho_basis = nullptr

const ModulePW::PW_Basis_K *	wfc_basis = nullptr

const UnitCell *	ucell_ptr = nullptr

Private Types
using	Treal = typename GetTypeReal< T >::type

Private Member Functions
void	wf_wg_cal ()

void	phi_cal (k_package *kq_pack, const int ikq)

void	psi_cal ()

void	judge_singularity (const int ik)

void	qkg2_exp (const int ik, const int iq)

void	b_cal (const int ik, int iq, const int ib)

void	sum3_cal (const int iq, const int ib)

void	b_sum (const int iq, const int ib)

void	sum_all (const int ik)

void	exx_energy_cal ()

Private Attributes
int	gzero_rank_in_pool

struct Exx_Lip::k_package *	k_pack = nullptr

struct Exx_Lip::k_package *	q_pack = nullptr

int	iq_vecik

std::vector< std::vector< T > >	phi

std::vector< std::vector< std::vector< T > > >	psi

std::vector< Treal >	recip_qkg2

Treal	sum2_factor

std::vector< T >	b

std::vector< T >	b0

std::vector< T >	sum1

std::vector< std::vector< T > >	sum3

std::vector< std::vector< std::vector< T > > >	exx_matrix

Treal	exx_energy = 0.0

const T	two_pi_i = Treal(ModuleBase::TWO_PI) * T(0.0, 1.0)

Member Typedef Documentation

◆ Treal

template<typename T , typename Device = base_device::DEVICE_CPU>

using Exx_Lip< T, Device >::Treal = typename GetTypeReal<T>::type

private

Constructor & Destructor Documentation

◆ Exx_Lip() [1/2]

template<typename T , typename Device = base_device::DEVICE_CPU>

Exx_Lip< T, Device >::Exx_Lip ( const Exx_Info::Exx_Info_Lip & info_in )

◆ ~Exx_Lip()

template<typename T , typename Device >

Exx_Lip< T, Device >::~Exx_Lip ( )

◆ Exx_Lip() [2/2]

template<typename T , typename Device >

Exx_Lip< T, Device >::Exx_Lip	(	const Exx_Info::Exx_Info_Lip &	info_in,
		const ModuleSymmetry::Symmetry &	symm,
		K_Vectors *	kv_ptr_in,
		psi::Psi< T, Device > *	psi_local_in,
		psi::Psi< T, Device > *	kspw_psi_ptr_in,
		const ModulePW::PW_Basis_K *	wfc_basis_in,
		const ModulePW::PW_Basis *	rho_basis_in,
		const Structure_Factor &	sf,
		const UnitCell *	ucell_ptr_in,
		const elecstate::ElecState *	pelec_in
	)

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Member Function Documentation

◆ b_cal()

template<typename T , typename Device >

void Exx_Lip< T, Device >::b_cal	(	const int	ik,
		int	iq,
		const int	ib
	)

private

need to check while use k_point parallel

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◆ b_sum()

template<typename T , typename Device >

void Exx_Lip< T, Device >::b_sum	(	const int	iq,
		const int	ib
	)

private

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◆ cal_exx()

template<typename T , typename Device >

void Exx_Lip< T, Device >::cal_exx ( )

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◆ exx_energy_cal()

template<typename T , typename Device >

void Exx_Lip< T, Device >::exx_energy_cal ( )

private

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◆ get_exx_energy()

template<typename T , typename Device = base_device::DEVICE_CPU>

Treal Exx_Lip< T, Device >::get_exx_energy ( ) const

inline

◆ get_exx_matrix()

template<typename T , typename Device = base_device::DEVICE_CPU>

const std::vector< std::vector< std::vector< T > > > & Exx_Lip< T, Device >::get_exx_matrix ( ) const

inline

◆ get_hvec()

template<typename T , typename Device = base_device::DEVICE_CPU>

psi::Psi< T, Device > Exx_Lip< T, Device >::get_hvec ( ) const

inline

◆ judge_singularity()

template<typename T , typename Device >

void Exx_Lip< T, Device >::judge_singularity ( const int ik )

private

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◆ phi_cal()

template<typename T , typename Device >

void Exx_Lip< T, Device >::phi_cal	(	k_package *	kq_pack,
		const int	ikq
	)

private

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◆ psi_cal()

template<typename T , typename Device >

void Exx_Lip< T, Device >::psi_cal ( )

private

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◆ qkg2_exp()

template<typename T , typename Device >

void Exx_Lip< T, Device >::qkg2_exp	(	const int	ik,
		const int	iq
	)

private

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◆ set_hvec()

template<typename T , typename Device = base_device::DEVICE_CPU>

void Exx_Lip< T, Device >::set_hvec	(	const int	ik,
		const T *const	hvec,
		const int	naos,
		const int	nbands
	)

inline

◆ sum3_cal()

template<typename T , typename Device >

void Exx_Lip< T, Device >::sum3_cal	(	const int	iq,
		const int	ib
	)

private

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◆ sum_all()

template<typename T , typename Device >

void Exx_Lip< T, Device >::sum_all ( const int ik )

private

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◆ wf_wg_cal()

template<typename T , typename Device >

void Exx_Lip< T, Device >::wf_wg_cal ( )

private

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◆ write_q_pack()

template<typename T , typename Device >

void Exx_Lip< T, Device >::write_q_pack ( ) const

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Member Data Documentation

◆ b

template<typename T , typename Device = base_device::DEVICE_CPU>

std::vector<T> Exx_Lip< T, Device >::b

private

◆ b0

template<typename T , typename Device = base_device::DEVICE_CPU>

std::vector<T> Exx_Lip< T, Device >::b0

private

◆ exx_energy

template<typename T , typename Device = base_device::DEVICE_CPU>

Treal Exx_Lip< T, Device >::exx_energy = 0.0

private

◆ exx_matrix

template<typename T , typename Device = base_device::DEVICE_CPU>

std::vector<std::vector<std::vector<T> > > Exx_Lip< T, Device >::exx_matrix

private

◆ gzero_rank_in_pool

template<typename T , typename Device = base_device::DEVICE_CPU>

int Exx_Lip< T, Device >::gzero_rank_in_pool

private

◆ info

template<typename T , typename Device = base_device::DEVICE_CPU>

const Exx_Info::Exx_Info_Lip& Exx_Lip< T, Device >::info

◆ iq_vecik

template<typename T , typename Device = base_device::DEVICE_CPU>

int Exx_Lip< T, Device >::iq_vecik

private

◆ k_pack

template<typename T , typename Device = base_device::DEVICE_CPU>

struct Exx_Lip::k_package * Exx_Lip< T, Device >::k_pack = nullptr

private

◆ phi

template<typename T , typename Device = base_device::DEVICE_CPU>

std::vector<std::vector<T> > Exx_Lip< T, Device >::phi

private

◆ psi

template<typename T , typename Device = base_device::DEVICE_CPU>

std::vector<std::vector<std::vector<T> > > Exx_Lip< T, Device >::psi

private

◆ q_pack

template<typename T , typename Device = base_device::DEVICE_CPU>

struct Exx_Lip::k_package * Exx_Lip< T, Device >::q_pack = nullptr

private

◆ recip_qkg2

template<typename T , typename Device = base_device::DEVICE_CPU>

std::vector<Treal> Exx_Lip< T, Device >::recip_qkg2

private

◆ rho_basis

template<typename T , typename Device = base_device::DEVICE_CPU>

const ModulePW::PW_Basis* Exx_Lip< T, Device >::rho_basis = nullptr

◆ sum1

template<typename T , typename Device = base_device::DEVICE_CPU>

std::vector<T> Exx_Lip< T, Device >::sum1

private

◆ sum2_factor

template<typename T , typename Device = base_device::DEVICE_CPU>

Treal Exx_Lip< T, Device >::sum2_factor

private

◆ sum3

template<typename T , typename Device = base_device::DEVICE_CPU>

std::vector<std::vector<T> > Exx_Lip< T, Device >::sum3

private

◆ two_pi_i

template<typename T , typename Device = base_device::DEVICE_CPU>

const T Exx_Lip< T, Device >::two_pi_i = Treal(ModuleBase::TWO_PI) * T(0.0, 1.0)

private

◆ ucell_ptr

template<typename T , typename Device = base_device::DEVICE_CPU>

const UnitCell* Exx_Lip< T, Device >::ucell_ptr = nullptr

◆ wfc_basis

template<typename T , typename Device = base_device::DEVICE_CPU>

const ModulePW::PW_Basis_K* Exx_Lip< T, Device >::wfc_basis = nullptr

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/exx_lip.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/exx_lip.hpp

Classes

Public Member Functions

Public Attributes

Private Types

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ Treal

Constructor & Destructor Documentation

◆ Exx_Lip() [1/2]

◆ ~Exx_Lip()

◆ Exx_Lip() [2/2]

Member Function Documentation

◆ b_cal()

◆ b_sum()

◆ cal_exx()

◆ exx_energy_cal()

◆ get_exx_energy()

◆ get_exx_matrix()

◆ get_hvec()

◆ judge_singularity()

◆ phi_cal()

◆ psi_cal()

◆ qkg2_exp()

◆ set_hvec()

◆ sum3_cal()

◆ sum_all()

◆ wf_wg_cal()

◆ write_q_pack()

Member Data Documentation

◆ b

◆ b0

◆ exx_energy

◆ exx_matrix

◆ gzero_rank_in_pool

◆ info

◆ iq_vecik

◆ k_pack

◆ phi

◆ psi

◆ q_pack

◆ recip_qkg2

◆ rho_basis

◆ sum1

◆ sum2_factor

◆ sum3

◆ two_pi_i

◆ ucell_ptr

◆ wfc_basis