cal_r_overlap_R Class Reference

#include <cal_r_overlap_R.h>

Collaboration diagram for cal_r_overlap_R:

Public Member Functions
	cal_r_overlap_R ()
	~cal_r_overlap_R ()
void	init (const UnitCell &ucell, const Parallel_Orbitals &pv, const LCAO_Orbitals &orb)
void	init_nonlocal (const UnitCell &ucell, const Parallel_Orbitals &pv, const LCAO_Orbitals &orb)
ModuleBase::Vector3< double >	get_psi_r_psi (const ModuleBase::Vector3< double > &R1, const int &T1, const int &L1, const int &m1, const int &N1, const ModuleBase::Vector3< double > &R2, const int &T2, const int &L2, const int &m2, const int &N2)
void	get_psi_r_beta (const UnitCell &ucell, std::vector< std::vector< double > > &nlm, const ModuleBase::Vector3< double > &R1, const int &T1, const int &L1, const int &m1, const int &N1, const ModuleBase::Vector3< double > &R2, const int &T2)
void	out_rR (const UnitCell &ucell, const Grid_Driver &gd, const int &istep)
void	out_rR_other (const UnitCell &ucell, const int &istep, const std::set< Abfs::Vector3_Order< int > > &output_R_coor)

Public Attributes
double	kmesh_times = 4
double	sparse_threshold = 1e-10
bool	binary = false

Private Member Functions
void	initialize_orb_table (const UnitCell &ucell, const LCAO_Orbitals &orb)
void	construct_orbs_and_orb_r (const UnitCell &ucell, const LCAO_Orbitals &orb)
void	construct_orbs_and_nonlocal_and_orb_r (const UnitCell &ucell, const LCAO_Orbitals &orb)

Private Attributes
std::vector< int >	iw2ia
std::vector< int >	iw2iL
std::vector< int >	iw2im
std::vector< int >	iw2iN
std::vector< int >	iw2it
ModuleBase::Sph_Bessel_Recursive::D2 *	psb_ = nullptr
ORB_gaunt_table	MGT
Numerical_Orbital_Lm	orb_r
std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > >	orbs
std::vector< std::vector< Numerical_Orbital_Lm > >	orbs_nonlocal
std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, Center2_Orb::Orb11 > > > > > >	center2_orb11
std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, Center2_Orb::Orb21 > > > > > >	center2_orb21_r
std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, Center2_Orb::Orb11 > > > > >	center2_orb11_nonlocal
std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, Center2_Orb::Orb21 > > > > >	center2_orb21_r_nonlocal
const Parallel_Orbitals *	ParaV

Constructor & Destructor Documentation

cal_r_overlap_R()

cal_r_overlap_R::cal_r_overlap_R

(

)

~cal_r_overlap_R()

cal_r_overlap_R::~cal_r_overlap_R

(

)

Member Function Documentation

construct_orbs_and_nonlocal_and_orb_r()

void cal_r_overlap_R::construct_orbs_and_nonlocal_and_orb_r ( const UnitCell &  ucell, const LCAO_Orbitals &  orb  )

private

Here is the call graph for this function:

Here is the caller graph for this function:

construct_orbs_and_orb_r()

void cal_r_overlap_R::construct_orbs_and_orb_r ( const UnitCell &  ucell, const LCAO_Orbitals &  orb  )

private

Here is the call graph for this function:

Here is the caller graph for this function:

get_psi_r_beta()

void cal_r_overlap_R::get_psi_r_beta	(	const UnitCell &	ucell,
		std::vector< std::vector< double > > &	nlm,
		const ModuleBase::Vector3< double > &	R1,
		const int &	T1,
		const int &	L1,
		const int &	m1,
		const int &	N1,
		const ModuleBase::Vector3< double > &	R2,
		const int &	T2
	)

Here is the call graph for this function:

get_psi_r_psi()

ModuleBase::Vector3< double > cal_r_overlap_R::get_psi_r_psi	(	const ModuleBase::Vector3< double > &	R1,
		const int &	T1,
		const int &	L1,
		const int &	m1,
		const int &	N1,
		const ModuleBase::Vector3< double > &	R2,
		const int &	T2,
		const int &	L2,
		const int &	m2,
		const int &	N2
	)

init()

void cal_r_overlap_R::init	(	const UnitCell &	ucell,
		const Parallel_Orbitals &	pv,
		const LCAO_Orbitals &	orb
	)

Here is the call graph for this function:

Here is the caller graph for this function:

init_nonlocal()

void cal_r_overlap_R::init_nonlocal	(	const UnitCell &	ucell,
		const Parallel_Orbitals &	pv,
		const LCAO_Orbitals &	orb
	)

Here is the call graph for this function:

initialize_orb_table()

void cal_r_overlap_R::initialize_orb_table ( const UnitCell &  ucell, const LCAO_Orbitals &  orb  )

private

Here is the call graph for this function:

Here is the caller graph for this function:

out_rR()

void cal_r_overlap_R::out_rR	(	const UnitCell &	ucell,
		const Grid_Driver &	gd,
		const int &	istep
	)

Here is the call graph for this function:

Here is the caller graph for this function:

out_rR_other()

void cal_r_overlap_R::out_rR_other	(	const UnitCell &	ucell,
		const int &	istep,
		const std::set< Abfs::Vector3_Order< int > > &	output_R_coor
	)

Here is the call graph for this function:

Here is the caller graph for this function:

Member Data Documentation

binary

bool cal_r_overlap_R::binary = false

center2_orb11

std::map< size_t, std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, Center2_Orb::Orb11> > > > > > cal_r_overlap_R::center2_orb11

private

center2_orb11_nonlocal

std::map< size_t, std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, Center2_Orb::Orb11> > > > > cal_r_overlap_R::center2_orb11_nonlocal

private

center2_orb21_r

std::map< size_t, std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, Center2_Orb::Orb21> > > > > > cal_r_overlap_R::center2_orb21_r

private

center2_orb21_r_nonlocal

std::map< size_t, std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, Center2_Orb::Orb21> > > > > cal_r_overlap_R::center2_orb21_r_nonlocal

private

iw2ia

std::vector<int> cal_r_overlap_R::iw2ia

private

iw2iL

std::vector<int> cal_r_overlap_R::iw2iL

private

iw2im

std::vector<int> cal_r_overlap_R::iw2im

private

iw2iN

std::vector<int> cal_r_overlap_R::iw2iN

private

iw2it

std::vector<int> cal_r_overlap_R::iw2it

private

kmesh_times

double cal_r_overlap_R::kmesh_times = 4

MGT

ORB_gaunt_table cal_r_overlap_R::MGT

private

orb_r

Numerical_Orbital_Lm cal_r_overlap_R::orb_r

private

orbs

std::vector<std::vector<std::vector<Numerical_Orbital_Lm> > > cal_r_overlap_R::orbs

private

orbs_nonlocal

std::vector<std::vector<Numerical_Orbital_Lm> > cal_r_overlap_R::orbs_nonlocal

private

ParaV

const Parallel_Orbitals* cal_r_overlap_R::ParaV

private

psb_

ModuleBase::Sph_Bessel_Recursive::D2* cal_r_overlap_R::psb_ = nullptr

private

sparse_threshold

double cal_r_overlap_R::sparse_threshold = 1e-10

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_io/cal_r_overlap_R.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/cal_r_overlap_R.cpp