#include <LRI_CV.h>

Collaboration diagram for LRI_CV< Tdata >:

Public Member Functions
	LRI_CV ()

	~LRI_CV ()

void	set_orbitals (const UnitCell &ucell, const LCAO_Orbitals &orb, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &lcaos_in, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &abfs_in, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &abfs_ccp_in, const double &kmesh_times, ORB_gaunt_table &MGT, const bool &init_MGT, const bool &init_C)

std::map< TA, std::map< TAC, RI::Tensor< Tdata > > >	cal_Vs (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, const std::map< std::string, bool > &flags)

std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, 3 > > >	cal_dVs (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, const std::map< std::string, bool > &flags)

std::pair< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > >, std::map< TA, std::map< TAC, std::array< RI::Tensor< Tdata >, 3 > > > >	cal_Cs_dCs (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, const std::map< std::string, bool > &flags)

size_t	get_index_abfs_size (const size_t &iat)

template<typename Tresult >
auto	cal_datas (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, const std::map< std::string, bool > &flags, const T_func_cal_Rcut &func_cal_Rcut, const T_func_DPcal_data< Tresult > &func_DPcal_data) -> std::map< TA, std::map< TAC, Tresult > >

Public Attributes
std::map< int, std::map< int, std::map< Abfs::Vector3_Order< double >, RI::Tensor< Tdata > > > >	Vws

std::map< int, std::map< int, std::map< Abfs::Vector3_Order< double >, RI::Tensor< Tdata > > > >	Cws

std::map< int, std::map< int, std::map< Abfs::Vector3_Order< double >, std::array< RI::Tensor< Tdata >, 3 > > > >	dVws

std::map< int, std::map< int, std::map< Abfs::Vector3_Order< double >, std::array< RI::Tensor< Tdata >, 3 > > > >	dCws

Private Types
using	TA = int

using	TC = std::array< int, 3 >

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

using	Tdata_real = RI::Global_Func::To_Real_t< Tdata >

template<typename Tresult >
using	T_func_DPcal_data = std::function< Tresult(const int it0, const int it1, const Abfs::Vector3_Order< double > &R, const std::map< std::string, bool > &flags)>

using	T_func_cal_Rcut = std::function< double(const int it0, const int it1)>

Private Member Functions
template<typename Tresult >
std::map< TA, std::map< TAC, Tresult > >	cal_datas (const UnitCell &ucell, const std::vector< TA > &list_A0, const std::vector< TAC > &list_A1, const std::map< std::string, bool > &flags, const T_func_cal_Rcut &func_cal_Rcut, const T_func_DPcal_data< Tresult > &func_DPcal_data)

double	cal_V_Rcut (const int it0, const int it1)

double	cal_C_Rcut (const int it0, const int it1)

RI::Tensor< Tdata >	DPcal_V (const int it0, const int it1, const Abfs::Vector3_Order< double > &R, const std::map< std::string, bool > &flags)

std::array< RI::Tensor< Tdata >, 3 >	DPcal_dV (const int it0, const int it1, const Abfs::Vector3_Order< double > &R, const std::map< std::string, bool > &flags)

std::pair< RI::Tensor< Tdata >, std::array< RI::Tensor< Tdata >, 3 > >	DPcal_C_dC (const int it0, const int it1, const Abfs::Vector3_Order< double > &R, const std::map< std::string, bool > &flags)

template<typename To11 , typename Tfunc >
To11	DPcal_o11 (const int it0, const int it1, const Abfs::Vector3_Order< double > &R, const bool &flag_writable_o11ws, pthread_rwlock_t &rwlock_o11, std::map< int, std::map< int, std::map< Abfs::Vector3_Order< double >, To11 > > > &o11ws, const Tfunc &func_cal_o11)

Private Attributes
std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	lcaos

std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	abfs

std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	abfs_ccp

ModuleBase::Element_Basis_Index::IndexLNM	index_lcaos

ModuleBase::Element_Basis_Index::IndexLNM	index_abfs

std::vector< double >	lcaos_rcut

std::vector< double >	abfs_ccp_rcut

pthread_rwlock_t	rwlock_Vw

pthread_rwlock_t	rwlock_Cw

pthread_rwlock_t	rwlock_dVw

pthread_rwlock_t	rwlock_dCw

Matrix_Orbs11	m_abfs_abfs

Matrix_Orbs21	m_abfslcaos_lcaos

Member Typedef Documentation

◆ T_func_cal_Rcut

template<typename Tdata >

using LRI_CV< Tdata >::T_func_cal_Rcut = std::function<double(const int it0, const int it1)>

private

◆ T_func_DPcal_data

template<typename Tdata >

template<typename Tresult >

using LRI_CV< Tdata >::T_func_DPcal_data = std::function<Tresult( const int it0, const int it1, const Abfs::Vector3_Order<double> &R, const std::map<std::string,bool> &flags)>

private

◆ TA

template<typename Tdata >

using LRI_CV< Tdata >::TA = int

private

◆ TAC

template<typename Tdata >

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

private

◆ TC

template<typename Tdata >

using LRI_CV< Tdata >::TC = std::array<int,3>

private

◆ Tdata_real

template<typename Tdata >

using LRI_CV< Tdata >::Tdata_real = RI::Global_Func::To_Real_t<Tdata>

private

Constructor & Destructor Documentation

◆ LRI_CV()

template<typename Tdata >

LRI_CV< Tdata >::LRI_CV ( )

◆ ~LRI_CV()

template<typename Tdata >

LRI_CV< Tdata >::~LRI_CV ( )

Member Function Documentation

◆ cal_C_Rcut()

template<typename Tdata >

double LRI_CV< Tdata >::cal_C_Rcut	(	const int	it0,
		const int	it1
	)

inlineprivate

◆ cal_Cs_dCs()

template<typename Tdata >

auto LRI_CV< Tdata >::cal_Cs_dCs	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		const std::map< std::string, bool > &	flags
	)

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◆ cal_datas() [1/2]

template<typename Tdata >

template<typename Tresult >

std::map< TA, std::map< TAC, Tresult > > LRI_CV< Tdata >::cal_datas	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		const std::map< std::string, bool > &	flags,
		const T_func_cal_Rcut &	func_cal_Rcut,
		const T_func_DPcal_data< Tresult > &	func_DPcal_data
	)

private

◆ cal_datas() [2/2]

template<typename Tdata >

template<typename Tresult >

auto LRI_CV< Tdata >::cal_datas	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		const std::map< std::string, bool > &	flags,
		const T_func_cal_Rcut &	func_cal_Rcut,
		const T_func_DPcal_data< Tresult > &	func_DPcal_data
	)		-> std::map<TA,std::map<TAC,Tresult>>

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◆ cal_dVs()

template<typename Tdata >

auto LRI_CV< Tdata >::cal_dVs	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		const std::map< std::string, bool > &	flags
	)

inline

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◆ cal_V_Rcut()

template<typename Tdata >

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

inlineprivate

◆ cal_Vs()

template<typename Tdata >

auto LRI_CV< Tdata >::cal_Vs	(	const UnitCell &	ucell,
		const std::vector< TA > &	list_A0,
		const std::vector< TAC > &	list_A1,
		const std::map< std::string, bool > &	flags
	)

inline

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◆ DPcal_C_dC()

template<typename Tdata >

std::pair< RI::Tensor< Tdata >, std::array< RI::Tensor< Tdata >, 3 > > LRI_CV< Tdata >::DPcal_C_dC	(	const int	it0,
		const int	it1,
		const Abfs::Vector3_Order< double > &	R,
		const std::map< std::string, bool > &	flags
	)

private

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◆ DPcal_dV()

template<typename Tdata >

std::array< RI::Tensor< Tdata >, 3 > LRI_CV< Tdata >::DPcal_dV	(	const int	it0,
		const int	it1,
		const Abfs::Vector3_Order< double > &	R,
		const std::map< std::string, bool > &	flags
	)

inlineprivate

◆ DPcal_o11()

template<typename Tdata >

template<typename To11 , typename Tfunc >

To11 LRI_CV< Tdata >::DPcal_o11	(	const int	it0,
		const int	it1,
		const Abfs::Vector3_Order< double > &	R,
		const bool &	flag_writable_o11ws,
		pthread_rwlock_t &	rwlock_o11,
		std::map< int, std::map< int, std::map< Abfs::Vector3_Order< double >, To11 > > > &	o11ws,
		const Tfunc &	func_cal_o11
	)

private

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◆ DPcal_V()

template<typename Tdata >

RI::Tensor< Tdata > LRI_CV< Tdata >::DPcal_V	(	const int	it0,
		const int	it1,
		const Abfs::Vector3_Order< double > &	R,
		const std::map< std::string, bool > &	flags
	)

inlineprivate

◆ get_index_abfs_size()

template<typename Tdata >

size_t LRI_CV< Tdata >::get_index_abfs_size ( const size_t & iat )

inline

◆ set_orbitals()

template<typename Tdata >

void LRI_CV< Tdata >::set_orbitals	(	const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	lcaos_in,
		const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	abfs_in,
		const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	abfs_ccp_in,
		const double &	kmesh_times,
		ORB_gaunt_table &	MGT,
		const bool &	init_MGT,
		const bool &	init_C
	)

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Member Data Documentation

◆ abfs

template<typename Tdata >

std::vector<std::vector<std::vector<Numerical_Orbital_Lm> > > LRI_CV< Tdata >::abfs

private

◆ abfs_ccp

template<typename Tdata >

std::vector<std::vector<std::vector<Numerical_Orbital_Lm> > > LRI_CV< Tdata >::abfs_ccp

private

◆ abfs_ccp_rcut

template<typename Tdata >

std::vector<double> LRI_CV< Tdata >::abfs_ccp_rcut

private

◆ Cws

template<typename Tdata >

std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,RI::Tensor<Tdata> > > > LRI_CV< Tdata >::Cws

◆ dCws

template<typename Tdata >

std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,std::array<RI::Tensor<Tdata>,3> > > > LRI_CV< Tdata >::dCws

◆ dVws

template<typename Tdata >

std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,std::array<RI::Tensor<Tdata>,3> > > > LRI_CV< Tdata >::dVws

◆ index_abfs

template<typename Tdata >

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

private

◆ index_lcaos

template<typename Tdata >

ModuleBase::Element_Basis_Index::IndexLNM LRI_CV< Tdata >::index_lcaos

private

◆ lcaos

template<typename Tdata >

std::vector<std::vector<std::vector<Numerical_Orbital_Lm> > > LRI_CV< Tdata >::lcaos

private

◆ lcaos_rcut

template<typename Tdata >

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

private

◆ m_abfs_abfs

template<typename Tdata >

Matrix_Orbs11 LRI_CV< Tdata >::m_abfs_abfs

private

◆ m_abfslcaos_lcaos

template<typename Tdata >

Matrix_Orbs21 LRI_CV< Tdata >::m_abfslcaos_lcaos

private

◆ rwlock_Cw

template<typename Tdata >

pthread_rwlock_t LRI_CV< Tdata >::rwlock_Cw

private

◆ rwlock_dCw

template<typename Tdata >

pthread_rwlock_t LRI_CV< Tdata >::rwlock_dCw

private

◆ rwlock_dVw

template<typename Tdata >

pthread_rwlock_t LRI_CV< Tdata >::rwlock_dVw

private

◆ rwlock_Vw

template<typename Tdata >

pthread_rwlock_t LRI_CV< Tdata >::rwlock_Vw

private

◆ Vws

template<typename Tdata >

std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,RI::Tensor<Tdata> > > > LRI_CV< Tdata >::Vws

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

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

Public Member Functions

Public Attributes

Private Types

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ T_func_cal_Rcut

◆ T_func_DPcal_data

◆ TA

◆ TAC

◆ TC

◆ Tdata_real

Constructor & Destructor Documentation

◆ LRI_CV()

◆ ~LRI_CV()

Member Function Documentation

◆ cal_C_Rcut()

◆ cal_Cs_dCs()

◆ cal_datas() [1/2]

◆ cal_datas() [2/2]

◆ cal_dVs()

◆ cal_V_Rcut()

◆ cal_Vs()

◆ DPcal_C_dC()

◆ DPcal_dV()

◆ DPcal_o11()

◆ DPcal_V()

◆ get_index_abfs_size()

◆ set_orbitals()

Member Data Documentation

◆ abfs

◆ abfs_ccp

◆ abfs_ccp_rcut

◆ Cws

◆ dCws

◆ dVws

◆ index_abfs

◆ index_lcaos

◆ lcaos

◆ lcaos_rcut

◆ m_abfs_abfs

◆ m_abfslcaos_lcaos

◆ rwlock_Cw

◆ rwlock_dCw

◆ rwlock_dVw

◆ rwlock_Vw

◆ Vws