#include <ewald_Vq.h>

Collaboration diagram for Ewald_Vq< Tdata >:

Public Member Functions
	Ewald_Vq ()

	~Ewald_Vq ()

void	init (const UnitCell &ucell, const LCAO_Orbitals &orb, const MPI_Comm &mpi_comm_in, const K_Vectors *kv_in, std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &lcaos_in, std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &abfs_in, const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &coulomb_param_in, std::shared_ptr< ORB_gaunt_table > MGT_in, const double &ccp_rmesh_times_in, const double &kmesh_times_in)

void	init_ions (const UnitCell &ucell, const std::array< Tcell, Ndim > &period_Vs_NAO)

double	get_singular_chi (const UnitCell &ucell, const std::vector< std::map< std::string, std::string > > &param_list, const double &qdiv)

std::map< TA, std::map< TAK, RI::Tensor< std::complex< double > > > >	cal_Vq (const UnitCell &ucell, const double &chi, std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &Vs_in)

std::map< TA, std::map< TAK, std::array< RI::Tensor< std::complex< double > >, Ndim > > >	cal_dVq (const UnitCell &ucell, const double &chi, std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, Ndim > > > &dVs_in)

std::map< TA, std::map< TAC, RI::Tensor< Tdata > > >	cal_Vs (const UnitCell &ucell, const double &chi, std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &Vs_in)

std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, Ndim > > >	cal_dVs (const UnitCell &ucell, const double &chi, std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, Ndim > > > &dVs_in)

template<typename Tresult >
auto	set_Vs_dVs_minus_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, std::map< TA, std::map< TAC, Tresult > > &Vs_dVs_in, std::map< TA, std::map< TAC, Tresult > > &Vs_dVs_gauss_in) -> std::map< TA, std::map< TAC, Tresult > >

template<typename Tresult >
auto	set_Vq_dVq_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0_k, const std::vector< TAK > &list_A1_k, const int &shift_for_mpi, const T_func_DPget_Vq_dVq< Tresult > &func_DPget_Vq_dVq) -> std::map< TA, std::map< TAK, Tresult > >

template<typename Tout , typename Tin >
auto	set_Vq_dVq_minus_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, std::map< TA, std::map< TAC, Tin > > &Vs_dVs_minus_gauss) -> std::map< TA, std::map< TAK, Tout > >

template<typename Tout , typename Tin >
auto	set_Vq_dVq (const UnitCell &ucell, const std::vector< TA > &list_A0_pair_k, const std::vector< TAK > &list_A1_pair_k, std::map< TA, std::map< TAC, Tin > > &Vs_dVs_minus_gauss_in, const T_func_DPcal_Vq_dVq_minus_gauss< Tout, Tin > &func_cal_Vq_dVq_minus_gauss, const T_func_DPcal_Vq_dVq_gauss< Tout > &func_cal_Vq_dVq_gauss) -> std::map< TA, std::map< TAK, Tout > >

template<typename Tout , typename Tin >
auto	set_Vs_dVs (const UnitCell &ucell, const std::vector< TA > &list_A0_pair_R, const std::vector< TAC > &list_A1_pair_R, std::map< TA, std::map< TAK, Tin > > &Vq) -> std::map< TA, std::map< TAC, Tout > >

Private Types
using	TA = int
	The Ewald summation decomposes the bare Coulomb interaction into two components: the short-range contribution, evaluated in real space, and the long-range contribution, computed in reciprocal space. A similar strategy can be employed for calculating four-center full-range Coulomb integrals Vq = (\psi\psi\|1/r\|\psi\psi) in reciprocal space. To use:

using	Tcell = int

using	TC = std::array< Tcell, Ndim >

using	TAC = std::pair< TA, TC >

using	TK = std::array< int, 1 >

using	TAK = std::pair< TA, TK >

template<typename Tresult >
using	T_func_DPget_Vq_dVq = std::function< Tresult(const int &lp_max, const int &lq_max, const size_t &ik, const ModuleBase::Vector3< double > &tau)>

template<typename Tout , typename Tin >
using	T_func_DPcal_Vq_dVq_minus_gauss = std::function< std::map< TA, std::map< TAK, Tout > >(std::map< TA, std::map< TAC, Tin > > &Vs_dVs_minus_gauss)>

template<typename Tout >
using	T_func_DPcal_Vq_dVq_gauss = std::function< std::map< TA, std::map< TAK, Tout > >(const int &shift_for_mpi)>

Private Member Functions
std::map< TA, std::map< TAC, RI::Tensor< Tdata > > >	cal_Vs_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1)

std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, Ndim > > >	cal_dVs_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1)

std::map< TA, std::map< TAC, RI::Tensor< Tdata > > >	cal_Vs_minus_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &Vs_in)

std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, Ndim > > >	cal_dVs_minus_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, Ndim > > > &dVs_in)

template<typename Tresult >
std::map< TA, std::map< TAC, Tresult > >	set_Vs_dVs_minus_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, std::map< TA, std::map< TAC, Tresult > > &Vs_dVs_in, std::map< TA, std::map< TAC, Tresult > > &Vs_dVs_gauss_in)

std::map< TA, std::map< TAK, RI::Tensor< std::complex< double > > > >	cal_Vq_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0_k, const std::vector< TAK > &list_A1_k, const double &chi, const int &shift_for_mpi)

std::map< TA, std::map< TAK, std::array< RI::Tensor< std::complex< double > >, Ndim > > >	cal_dVq_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0_k, const std::vector< TAK > &list_A1_k, const double &chi, const int &shift_for_mpi)

template<typename Tresult >
std::map< TA, std::map< TAK, Tresult > >	set_Vq_dVq_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0_k, const std::vector< TAK > &list_A1_k, const int &shift_for_mpi, const T_func_DPget_Vq_dVq< Tresult > &func_DPget_Vq_dVq)

std::map< TA, std::map< TAK, RI::Tensor< std::complex< double > > > >	cal_Vq_minus_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &Vs_minus_gauss)

std::map< TA, std::map< TAK, std::array< RI::Tensor< std::complex< double > >, Ndim > > >	cal_dVq_minus_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, Ndim > > > &dVs_minus_gauss)

template<typename Tout , typename Tin >
std::map< TA, std::map< TAK, Tout > >	set_Vq_dVq_minus_gauss (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, std::map< TA, std::map< TAC, Tin > > &Vs_dVs_minus_gauss)

template<typename Tout , typename Tin >
std::map< TA, std::map< TAK, Tout > >	set_Vq_dVq (const UnitCell &ucell, const std::vector< TA > &list_A0_pair_k, const std::vector< TAK > &list_A1_pair_k, std::map< TA, std::map< TAC, Tin > > &Vs_dVs_minus_gauss_in, const T_func_DPcal_Vq_dVq_minus_gauss< Tout, Tin > &func_cal_Vq_dVq_minus_gauss, const T_func_DPcal_Vq_dVq_gauss< Tout > &func_cal_Vq_dVq_gauss)

template<typename Tout , typename Tin >
std::map< TA, std::map< TAC, Tout > >	set_Vs_dVs (const UnitCell &ucell, const std::vector< TA > &list_A0_pair_R, const std::vector< TAC > &list_A1_pair_R, std::map< TA, std::map< TAK, Tin > > &Vq)

std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	init_gauss (std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_in)

double	cal_V_Rcut (const int it0, const int it1)

double	get_Rcut_max (const int it0, const int it1)

Private Attributes
double	ccp_rmesh_times

LRI_CV< Tdata >	cv

Gaussian_Abfs	gaussian_abfs

const K_Vectors *	p_kv = nullptr

std::vector< ModuleBase::Vector3< double > >	kvec_c

MPI_Comm	mpi_comm

ModuleBase::realArray	gaunt

std::array< Tcell, Ndim >	nmp

const double	ewald_lambda = 1.0

std::vector< std::vector< std::vector< double > > >	multipole

ModuleBase::Element_Basis_Index::IndexLNM	index_abfs

std::vector< double >	lcaos_rcut

std::vector< double >	g_lcaos_rcut

std::vector< double >	g_abfs_ccp_rcut

std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > >	coulomb_param

const int	nspin0 = std::map<int, int>{{1, 1}, {2, 2}, {4, 1}}.at(PARAM.inp.nspin)

int	nks0

std::vector< TA >	atoms_vec

std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	g_lcaos

std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	g_abfs

std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	g_abfs_ccp

std::vector< TA >	list_A0

std::vector< TAC >	list_A1

std::vector< TA >	list_A0_k

std::vector< TAK >	list_A1_k

std::vector< TA >	list_A0_pair_R

std::vector< TAC >	list_A1_pair_R

std::vector< TA >	list_A0_pair_R_period

std::vector< TAC >	list_A1_pair_R_period

std::vector< TA >	list_A0_pair_k

std::vector< TAK >	list_A1_pair_k

Static Private Attributes
static constexpr std::size_t	Ndim = 3

Member Typedef Documentation

◆ T_func_DPcal_Vq_dVq_gauss

template<typename Tdata >

template<typename Tout >

using Ewald_Vq< Tdata >::T_func_DPcal_Vq_dVq_gauss = std::function<std::map<TA, std::map<TAK, Tout> >(const int& shift_for_mpi)>

private

◆ T_func_DPcal_Vq_dVq_minus_gauss

template<typename Tdata >

template<typename Tout , typename Tin >

using Ewald_Vq< Tdata >::T_func_DPcal_Vq_dVq_minus_gauss = std::function<std::map<TA, std::map<TAK, Tout> >(std::map<TA, std::map<TAC, Tin> >& Vs_dVs_minus_gauss)>

private

◆ T_func_DPget_Vq_dVq

template<typename Tdata >

template<typename Tresult >

using Ewald_Vq< Tdata >::T_func_DPget_Vq_dVq = std::function<Tresult(const int& lp_max, const int& lq_max, const size_t& ik, const ModuleBase::Vector3<double>& tau)>

private

◆ TA

template<typename Tdata >

using Ewald_Vq< Tdata >::TA = int

private

The Ewald summation decomposes the bare Coulomb interaction into two components: the short-range contribution, evaluated in real space, and the long-range contribution, computed in reciprocal space. A similar strategy can be employed for calculating four-center full-range Coulomb integrals Vq = (\psi\psi|1/r|\psi\psi) in reciprocal space. To use:

Ewald_Vq<Tdata> evq
evq.init
evq.init_ions -> relate to latvec
evq.cal_Vq -> return full-range Vq
evq.cal_Vs -> return FT of Vq

◆ TAC

template<typename Tdata >

using Ewald_Vq< Tdata >::TAC = std::pair<TA, TC>

private

◆ TAK

template<typename Tdata >

using Ewald_Vq< Tdata >::TAK = std::pair<TA, TK>

private

◆ TC

template<typename Tdata >

using Ewald_Vq< Tdata >::TC = std::array<Tcell, Ndim>

private

◆ Tcell

template<typename Tdata >

using Ewald_Vq< Tdata >::Tcell = int

private

◆ TK

template<typename Tdata >

using Ewald_Vq< Tdata >::TK = std::array<int, 1>

private

Constructor & Destructor Documentation

◆ Ewald_Vq()

template<typename Tdata >

Ewald_Vq< Tdata >::Ewald_Vq ( )

◆ ~Ewald_Vq()

template<typename Tdata >

Ewald_Vq< Tdata >::~Ewald_Vq ( )

Member Function Documentation

◆ cal_dVq()

template<typename Tdata >

auto Ewald_Vq< Tdata >::cal_dVq	(	const UnitCell &	ucell,
		const double &	chi,
		std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, Ndim > > > &	dVs_in
	)

inline

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◆ cal_dVq_gauss()

template<typename Tdata >

auto Ewald_Vq< Tdata >::cal_dVq_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0_k,
		const std::vector< TAK > &	list_A1_k,
		const double &	chi,
		const int &	shift_for_mpi
	)

inlineprivate

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◆ cal_dVq_minus_gauss()

template<typename Tdata >

auto Ewald_Vq< Tdata >::cal_dVq_minus_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, Ndim > > > &	dVs_minus_gauss
	)

inlineprivate

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◆ cal_dVs()

template<typename Tdata >

auto Ewald_Vq< Tdata >::cal_dVs	(	const UnitCell &	ucell,
		const double &	chi,
		std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, Ndim > > > &	dVs_in
	)

inline

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◆ cal_dVs_gauss()

template<typename Tdata >

auto Ewald_Vq< Tdata >::cal_dVs_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1
	)

inlineprivate

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◆ cal_dVs_minus_gauss()

template<typename Tdata >

auto Ewald_Vq< Tdata >::cal_dVs_minus_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, Ndim > > > &	dVs_in
	)

inlineprivate

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◆ cal_V_Rcut()

template<typename Tdata >

double Ewald_Vq< Tdata >::cal_V_Rcut	(	const int	it0,
		const int	it1
	)

inlineprivate

◆ cal_Vq()

template<typename Tdata >

auto Ewald_Vq< Tdata >::cal_Vq	(	const UnitCell &	ucell,
		const double &	chi,
		std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &	Vs_in
	)

inline

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◆ cal_Vq_gauss()

template<typename Tdata >

auto Ewald_Vq< Tdata >::cal_Vq_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0_k,
		const std::vector< TAK > &	list_A1_k,
		const double &	chi,
		const int &	shift_for_mpi
	)

inlineprivate

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◆ cal_Vq_minus_gauss()

template<typename Tdata >

auto Ewald_Vq< Tdata >::cal_Vq_minus_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &	Vs_minus_gauss
	)

inlineprivate

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◆ cal_Vs()

template<typename Tdata >

auto Ewald_Vq< Tdata >::cal_Vs	(	const UnitCell &	ucell,
		const double &	chi,
		std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &	Vs_in
	)

inline

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◆ cal_Vs_gauss()

template<typename Tdata >

auto Ewald_Vq< Tdata >::cal_Vs_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1
	)

inlineprivate

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◆ cal_Vs_minus_gauss()

template<typename Tdata >

auto Ewald_Vq< Tdata >::cal_Vs_minus_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &	Vs_in
	)

inlineprivate

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◆ get_Rcut_max()

template<typename Tdata >

double Ewald_Vq< Tdata >::get_Rcut_max	(	const int	it0,
		const int	it1
	)

inlineprivate

◆ get_singular_chi()

template<typename Tdata >

double Ewald_Vq< Tdata >::get_singular_chi	(	const UnitCell &	ucell,
		const std::vector< std::map< std::string, std::string > > &	param_list,
		const double &	qdiv
	)

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◆ init()

template<typename Tdata >

void Ewald_Vq< Tdata >::init	(	const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const MPI_Comm &	mpi_comm_in,
		const K_Vectors *	kv_in,
		std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	lcaos_in,
		std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	abfs_in,
		const std::map< Conv_Coulomb_Pot_K::Coulomb_Type, std::vector< std::map< std::string, std::string > > > &	coulomb_param_in,
		std::shared_ptr< ORB_gaunt_table >	MGT_in,
		const double &	ccp_rmesh_times_in,
		const double &	kmesh_times_in
	)

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◆ init_gauss()

template<typename Tdata >

std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > Ewald_Vq< Tdata >::init_gauss ( std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > & orb_in )

private

◆ init_ions()

template<typename Tdata >

void Ewald_Vq< Tdata >::init_ions	(	const UnitCell &	ucell,
		const std::array< Tcell, Ndim > &	period_Vs_NAO
	)

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◆ set_Vq_dVq() [1/2]

template<typename Tdata >

template<typename Tout , typename Tin >

std::map< TA, std::map< TAK, Tout > > Ewald_Vq< Tdata >::set_Vq_dVq	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0_pair_k,
		const std::vector< TAK > &	list_A1_pair_k,
		std::map< TA, std::map< TAC, Tin > > &	Vs_dVs_minus_gauss_in,
		const T_func_DPcal_Vq_dVq_minus_gauss< Tout, Tin > &	func_cal_Vq_dVq_minus_gauss,
		const T_func_DPcal_Vq_dVq_gauss< Tout > &	func_cal_Vq_dVq_gauss
	)

private

◆ set_Vq_dVq() [2/2]

template<typename Tdata >

template<typename Tout , typename Tin >

auto Ewald_Vq< Tdata >::set_Vq_dVq	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0_pair_k,
		const std::vector< TAK > &	list_A1_pair_k,
		std::map< TA, std::map< TAC, Tin > > &	Vs_dVs_minus_gauss_in,
		const T_func_DPcal_Vq_dVq_minus_gauss< Tout, Tin > &	func_cal_Vq_dVq_minus_gauss,
		const T_func_DPcal_Vq_dVq_gauss< Tout > &	func_cal_Vq_dVq_gauss
	)		-> std::map<TA, std::map<TAK, Tout>>

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◆ set_Vq_dVq_gauss() [1/2]

template<typename Tdata >

template<typename Tresult >

std::map< TA, std::map< TAK, Tresult > > Ewald_Vq< Tdata >::set_Vq_dVq_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0_k,
		const std::vector< TAK > &	list_A1_k,
		const int &	shift_for_mpi,
		const T_func_DPget_Vq_dVq< Tresult > &	func_DPget_Vq_dVq
	)

private

◆ set_Vq_dVq_gauss() [2/2]

template<typename Tdata >

template<typename Tresult >

auto Ewald_Vq< Tdata >::set_Vq_dVq_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0_k,
		const std::vector< TAK > &	list_A1_k,
		const int &	shift_for_mpi,
		const T_func_DPget_Vq_dVq< Tresult > &	func_DPget_Vq_dVq
	)		-> std::map<TA, std::map<TAK, Tresult>>

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◆ set_Vq_dVq_minus_gauss() [1/2]

template<typename Tdata >

template<typename Tout , typename Tin >

std::map< TA, std::map< TAK, Tout > > Ewald_Vq< Tdata >::set_Vq_dVq_minus_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		std::map< TA, std::map< TAC, Tin > > &	Vs_dVs_minus_gauss
	)

private

◆ set_Vq_dVq_minus_gauss() [2/2]

template<typename Tdata >

template<typename Tout , typename Tin >

auto Ewald_Vq< Tdata >::set_Vq_dVq_minus_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		std::map< TA, std::map< TAC, Tin > > &	Vs_dVs_minus_gauss
	)		-> std::map<TA, std::map<TAK, Tout>>

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◆ set_Vs_dVs() [1/2]

template<typename Tdata >

template<typename Tout , typename Tin >

std::map< TA, std::map< TAC, Tout > > Ewald_Vq< Tdata >::set_Vs_dVs	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0_pair_R,
		const std::vector< TAC > &	list_A1_pair_R,
		std::map< TA, std::map< TAK, Tin > > &	Vq
	)

private

◆ set_Vs_dVs() [2/2]

template<typename Tdata >

template<typename Tout , typename Tin >

auto Ewald_Vq< Tdata >::set_Vs_dVs	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0_pair_R,
		const std::vector< TAC > &	list_A1_pair_R,
		std::map< TA, std::map< TAK, Tin > > &	Vq
	)		-> std::map<TA, std::map<TAC, Tout>>

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◆ set_Vs_dVs_minus_gauss() [1/2]

template<typename Tdata >

template<typename Tresult >

std::map< TA, std::map< TAC, Tresult > > Ewald_Vq< Tdata >::set_Vs_dVs_minus_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		std::map< TA, std::map< TAC, Tresult > > &	Vs_dVs_in,
		std::map< TA, std::map< TAC, Tresult > > &	Vs_dVs_gauss_in
	)

private

◆ set_Vs_dVs_minus_gauss() [2/2]

template<typename Tdata >

template<typename Tresult >

auto Ewald_Vq< Tdata >::set_Vs_dVs_minus_gauss	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		std::map< TA, std::map< TAC, Tresult > > &	Vs_dVs_in,
		std::map< TA, std::map< TAC, Tresult > > &	Vs_dVs_gauss_in
	)		-> std::map<TA, std::map<TAC, Tresult>>

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Member Data Documentation

◆ atoms_vec

template<typename Tdata >

std::vector<TA> Ewald_Vq< Tdata >::atoms_vec

private

◆ ccp_rmesh_times

template<typename Tdata >

double Ewald_Vq< Tdata >::ccp_rmesh_times

private

◆ coulomb_param

template<typename Tdata >

std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string> > > Ewald_Vq< Tdata >::coulomb_param

private

◆ cv

template<typename Tdata >

LRI_CV<Tdata> Ewald_Vq< Tdata >::cv

private

◆ ewald_lambda

template<typename Tdata >

const double Ewald_Vq< Tdata >::ewald_lambda = 1.0

private

◆ g_abfs

template<typename Tdata >

std::vector<std::vector<std::vector<Numerical_Orbital_Lm> > > Ewald_Vq< Tdata >::g_abfs

private

◆ g_abfs_ccp

template<typename Tdata >

std::vector<std::vector<std::vector<Numerical_Orbital_Lm> > > Ewald_Vq< Tdata >::g_abfs_ccp

private

◆ g_abfs_ccp_rcut

template<typename Tdata >

std::vector<double> Ewald_Vq< Tdata >::g_abfs_ccp_rcut

private

◆ g_lcaos

template<typename Tdata >

std::vector<std::vector<std::vector<Numerical_Orbital_Lm> > > Ewald_Vq< Tdata >::g_lcaos

private

◆ g_lcaos_rcut

template<typename Tdata >

std::vector<double> Ewald_Vq< Tdata >::g_lcaos_rcut

private

◆ gaunt

template<typename Tdata >

ModuleBase::realArray Ewald_Vq< Tdata >::gaunt

private

◆ gaussian_abfs

template<typename Tdata >

Gaussian_Abfs Ewald_Vq< Tdata >::gaussian_abfs

private

◆ index_abfs

template<typename Tdata >

ModuleBase::Element_Basis_Index::IndexLNM Ewald_Vq< Tdata >::index_abfs

private

◆ kvec_c

template<typename Tdata >

std::vector<ModuleBase::Vector3<double> > Ewald_Vq< Tdata >::kvec_c

private

◆ lcaos_rcut

template<typename Tdata >

std::vector<double> Ewald_Vq< Tdata >::lcaos_rcut

private

◆ list_A0

template<typename Tdata >

std::vector<TA> Ewald_Vq< Tdata >::list_A0

private

◆ list_A0_k

template<typename Tdata >

std::vector<TA> Ewald_Vq< Tdata >::list_A0_k

private

◆ list_A0_pair_k

template<typename Tdata >

std::vector<TA> Ewald_Vq< Tdata >::list_A0_pair_k

private

◆ list_A0_pair_R

template<typename Tdata >

std::vector<TA> Ewald_Vq< Tdata >::list_A0_pair_R

private

◆ list_A0_pair_R_period

template<typename Tdata >

std::vector<TA> Ewald_Vq< Tdata >::list_A0_pair_R_period

private

◆ list_A1

template<typename Tdata >

std::vector<TAC> Ewald_Vq< Tdata >::list_A1

private

◆ list_A1_k

template<typename Tdata >

std::vector<TAK> Ewald_Vq< Tdata >::list_A1_k

private

◆ list_A1_pair_k

template<typename Tdata >

std::vector<TAK> Ewald_Vq< Tdata >::list_A1_pair_k

private

◆ list_A1_pair_R

template<typename Tdata >

std::vector<TAC> Ewald_Vq< Tdata >::list_A1_pair_R

private

◆ list_A1_pair_R_period

template<typename Tdata >

std::vector<TAC> Ewald_Vq< Tdata >::list_A1_pair_R_period

private

◆ mpi_comm

template<typename Tdata >

MPI_Comm Ewald_Vq< Tdata >::mpi_comm

private

◆ multipole

template<typename Tdata >

std::vector<std::vector<std::vector<double> > > Ewald_Vq< Tdata >::multipole

private

◆ Ndim

template<typename Tdata >

constexpr std::size_t Ewald_Vq< Tdata >::Ndim = 3

staticconstexprprivate

◆ nks0

template<typename Tdata >

int Ewald_Vq< Tdata >::nks0

private

◆ nmp

template<typename Tdata >

std::array<Tcell, Ndim> Ewald_Vq< Tdata >::nmp

private

◆ nspin0

template<typename Tdata >

const int Ewald_Vq< Tdata >::nspin0 = std::map<int, int>{{1, 1}, {2, 2}, {4, 1}}.at(PARAM.inp.nspin)

private

◆ p_kv

template<typename Tdata >

const K_Vectors* Ewald_Vq< Tdata >::p_kv = nullptr

private

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

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

Public Member Functions

Private Types

Private Member Functions

Private Attributes

Static Private Attributes

Member Typedef Documentation

◆ T_func_DPcal_Vq_dVq_gauss

◆ T_func_DPcal_Vq_dVq_minus_gauss

◆ T_func_DPget_Vq_dVq

◆ TA

◆ TAC

◆ TAK

◆ TC

◆ Tcell

◆ TK

Constructor & Destructor Documentation

◆ Ewald_Vq()

◆ ~Ewald_Vq()

Member Function Documentation

◆ cal_dVq()

◆ cal_dVq_gauss()

◆ cal_dVq_minus_gauss()

◆ cal_dVs()

◆ cal_dVs_gauss()

◆ cal_dVs_minus_gauss()

◆ cal_V_Rcut()

◆ cal_Vq()

◆ cal_Vq_gauss()

◆ cal_Vq_minus_gauss()

◆ cal_Vs()

◆ cal_Vs_gauss()

◆ cal_Vs_minus_gauss()

◆ get_Rcut_max()

◆ get_singular_chi()

◆ init()

◆ init_gauss()

◆ init_ions()

◆ set_Vq_dVq() [1/2]

◆ set_Vq_dVq() [2/2]

◆ set_Vq_dVq_gauss() [1/2]

◆ set_Vq_dVq_gauss() [2/2]

◆ set_Vq_dVq_minus_gauss() [1/2]

◆ set_Vq_dVq_minus_gauss() [2/2]

◆ set_Vs_dVs() [1/2]

◆ set_Vs_dVs() [2/2]

◆ set_Vs_dVs_minus_gauss() [1/2]

◆ set_Vs_dVs_minus_gauss() [2/2]

Member Data Documentation

◆ atoms_vec

◆ ccp_rmesh_times

◆ coulomb_param

◆ cv

◆ ewald_lambda

◆ g_abfs

◆ g_abfs_ccp

◆ g_abfs_ccp_rcut

◆ g_lcaos

◆ g_lcaos_rcut

◆ gaunt

◆ gaussian_abfs

◆ index_abfs

◆ kvec_c

◆ lcaos_rcut

◆ list_A0

◆ list_A0_k

◆ list_A0_pair_k

◆ list_A0_pair_R

◆ list_A0_pair_R_period

◆ list_A1

◆ list_A1_k

◆ list_A1_pair_k

◆ list_A1_pair_R

◆ list_A1_pair_R_period

◆ mpi_comm

◆ multipole

◆ Ndim

◆ nks0

◆ nmp

◆ nspin0

◆ p_kv