Moment_abfs< Tdata > Class Template Reference

#include <exx_rotate_abfs.h>

Collaboration diagram for Moment_abfs< Tdata >:

Public Member Functions
	Moment_abfs (Exx_Info::Exx_Info_RI &info_in)
	~Moment_abfs ()
void	cal_VR (const UnitCell &ucell, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_in, const std::pair< std::vector< TA >, std::vector< std::vector< std::pair< TA, std::array< Tcell, Ndim > > > > > &list_r, const std::vector< double > &orb_cutoff, const double Rc, LRI_CV< Tdata > &cv, std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &Vs_cut)
void	discard0_VR (const UnitCell &ucell, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_in, const std::pair< std::vector< TA >, std::vector< std::vector< std::pair< TA, std::array< Tcell, Ndim > > > > > &list_r, const std::vector< double > &orb_cutoff, const double Rc, LRI_CV< Tdata > &cv, std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &Vs_cut)
void	cal_multipole (const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_in)
void	rotate_abfs (std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_in)
double	sum_triple_Y_YLM_real (int l1, int m1, int l2, int m2, const std::vector< double > &rly, const ORB_gaunt_table &MGT, const double distance)
double	cal_cl1l2 (int l1, int l2) const
double	dfact (const int &l) const
	double factorial
int	factorial (const int &n) const
double	ln_factorial (int n) const
void	out_pure_ri_tensor (const std::string fn, RI::Tensor< std::complex< double > > &olp, const double threshold)
void	out_pure_ri_tensor (const std::string fn, RI::Tensor< double > &olp, const double threshold)

Public Attributes
std::vector< std::vector< std::vector< double > > >	multipole

Private Types
using	TA = int
using	Tcell = int
using	TC = std::array< Tcell, Ndim >
using	Tq = std::array< double, Ndim >
using	TAC = std::pair< TA, TC >
using	TAq = std::pair< TA, Tq >

Private Attributes
Exx_Info::Exx_Info_RI &	info

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

Member Typedef Documentation

TA

template<typename Tdata >

using Moment_abfs< Tdata >::TA = int

private

TAC

template<typename Tdata >

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

private

TAq

template<typename Tdata >

using Moment_abfs< Tdata >::TAq = std::pair<TA, Tq>

private

TC

template<typename Tdata >

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

private

Tcell

template<typename Tdata >

using Moment_abfs< Tdata >::Tcell = int

private

Tq

template<typename Tdata >

using Moment_abfs< Tdata >::Tq = std::array<double, Ndim>

private

Constructor & Destructor Documentation

Moment_abfs()

template<typename Tdata >

Moment_abfs< Tdata >::Moment_abfs ( Exx_Info::Exx_Info_RI &  info_in )

inline

~Moment_abfs()

template<typename Tdata >

Moment_abfs< Tdata >::~Moment_abfs ( )

inline

Member Function Documentation

cal_cl1l2()

template<typename Tdata >

double Moment_abfs< Tdata >::cal_cl1l2	(	int	l1,
		int	l2
	)		const

cal_multipole()

template<typename Tdata >

void Moment_abfs< Tdata >::cal_multipole

(

const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &

orb_in

)

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cal_VR()

template<typename Tdata >

void Moment_abfs< Tdata >::cal_VR	(	const UnitCell &	ucell,
		const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	orb_in,
		const std::pair< std::vector< TA >, std::vector< std::vector< std::pair< TA, std::array< Tcell, Ndim > > > > > &	list_r,
		const std::vector< double > &	orb_cutoff,
		const double	Rc,
		LRI_CV< Tdata > &	cv,
		std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &	Vs_cut
	)

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dfact()

template<typename Tdata >

double Moment_abfs< Tdata >::dfact

(

const int &

l

)

const

double factorial

discard0_VR()

template<typename Tdata >

void Moment_abfs< Tdata >::discard0_VR	(	const UnitCell &	ucell,
		const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	orb_in,
		const std::pair< std::vector< TA >, std::vector< std::vector< std::pair< TA, std::array< Tcell, Ndim > > > > > &	list_r,
		const std::vector< double > &	orb_cutoff,
		const double	Rc,
		LRI_CV< Tdata > &	cv,
		std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > &	Vs_cut
	)

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factorial()

template<typename Tdata >

int Moment_abfs< Tdata >::factorial

(

const int &

n

)

const

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ln_factorial()

template<typename Tdata >

double Moment_abfs< Tdata >::ln_factorial

(

int

n

)

const

out_pure_ri_tensor() [1/2]

template<typename Tdata >

void Moment_abfs< Tdata >::out_pure_ri_tensor	(	const std::string	fn,
		RI::Tensor< double > &	olp,
		const double	threshold
	)

out_pure_ri_tensor() [2/2]

template<typename Tdata >

void Moment_abfs< Tdata >::out_pure_ri_tensor	(	const std::string	fn,
		RI::Tensor< std::complex< double > > &	olp,
		const double	threshold
	)

rotate_abfs()

template<typename Tdata >

void Moment_abfs< Tdata >::rotate_abfs

(

std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &

orb_in

)

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sum_triple_Y_YLM_real()

template<typename Tdata >

double Moment_abfs< Tdata >::sum_triple_Y_YLM_real	(	int	l1,
		int	m1,
		int	l2,
		int	m2,
		const std::vector< double > &	rly,
		const ORB_gaunt_table &	MGT,
		const double	distance
	)

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Member Data Documentation

info

template<typename Tdata >

Exx_Info::Exx_Info_RI& Moment_abfs< Tdata >::info

private

multipole

template<typename Tdata >

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

Ndim

template<typename Tdata >

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

staticconstexprprivate

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

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