unkOverlap_lcao Class Reference

#include <unk_overlap_lcao.h>

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Public Member Functions
	unkOverlap_lcao ()
	~unkOverlap_lcao ()
void	init (const UnitCell &ucell, const int nkstot, const LCAO_Orbitals &orb)
int	iw2it (const UnitCell &ucell, int iw)
int	iw2ia (const UnitCell &ucell, int iw)
int	iw2iL (const UnitCell &ucell, int iw)
int	iw2iN (const UnitCell &ucell, int iw)
int	iw2im (const UnitCell &ucell, int iw)
void	cal_R_number (const UnitCell &ucell, const Grid_Driver &gd)
void	cal_orb_overlap (const UnitCell &ucell)
void	prepare_midmatrix_pblas (const UnitCell &ucell, const int ik_L, const int ik_R, const ModuleBase::Vector3< double > dk, std::complex< double > *&midmatrix, const Parallel_Orbitals &pv, const K_Vectors &kv)
std::complex< double >	det_berryphase (const UnitCell &ucell, const int ik_L, const int ik_R, const ModuleBase::Vector3< double > dk, const int occ_bands, const Parallel_Orbitals &para_orb, const psi::Psi< std::complex< double > > *psi_in, const K_Vectors &kv)

Public Attributes
ModuleBase::Sph_Bessel_Recursive::D2 *	psb_ = nullptr
ORB_gaunt_table	MGT
Numerical_Orbital_Lm	orb_r
std::vector< std::vector< std::vector< ModuleBase::Vector3< double > > > >	orb1_orb2_R
std::vector< std::vector< std::vector< double > > >	psi_psi
std::vector< std::vector< std::vector< ModuleBase::Vector3< double > > > >	psi_r_psi
bool	allocate_flag
int **	cal_tag =nullptr
int	kpoints_number =0
std::vector< double >	rcut_orb_
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

Constructor & Destructor Documentation

unkOverlap_lcao()

unkOverlap_lcao::unkOverlap_lcao

(

)

~unkOverlap_lcao()

unkOverlap_lcao::~unkOverlap_lcao

(

)

Member Function Documentation

cal_orb_overlap()

void unkOverlap_lcao::cal_orb_overlap

(

const UnitCell &

ucell

)

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cal_R_number()

void unkOverlap_lcao::cal_R_number	(	const UnitCell &	ucell,
		const Grid_Driver &	gd
	)

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det_berryphase()

std::complex< double > unkOverlap_lcao::det_berryphase	(	const UnitCell &	ucell,
		const int	ik_L,
		const int	ik_R,
		const ModuleBase::Vector3< double >	dk,
		const int	occ_bands,
		const Parallel_Orbitals &	para_orb,
		const psi::Psi< std::complex< double > > *	psi_in,
		const K_Vectors &	kv
	)

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init()

void unkOverlap_lcao::init	(	const UnitCell &	ucell,
		const int	nkstot,
		const LCAO_Orbitals &	orb
	)

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iw2ia()

int unkOverlap_lcao::iw2ia	(	const UnitCell &	ucell,
		int	iw
	)

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iw2iL()

int unkOverlap_lcao::iw2iL	(	const UnitCell &	ucell,
		int	iw
	)

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iw2im()

int unkOverlap_lcao::iw2im	(	const UnitCell &	ucell,
		int	iw
	)

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iw2iN()

int unkOverlap_lcao::iw2iN	(	const UnitCell &	ucell,
		int	iw
	)

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iw2it()

int unkOverlap_lcao::iw2it	(	const UnitCell &	ucell,
		int	iw
	)

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prepare_midmatrix_pblas()

void unkOverlap_lcao::prepare_midmatrix_pblas	(	const UnitCell &	ucell,
		const int	ik_L,
		const int	ik_R,
		const ModuleBase::Vector3< double >	dk,
		std::complex< double > *&	midmatrix,
		const Parallel_Orbitals &	pv,
		const K_Vectors &	kv
	)

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Member Data Documentation

allocate_flag

bool unkOverlap_lcao::allocate_flag

cal_tag

int** unkOverlap_lcao::cal_tag =nullptr

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> > > > > > unkOverlap_lcao::center2_orb11

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> > > > > > unkOverlap_lcao::center2_orb21_r

kpoints_number

int unkOverlap_lcao::kpoints_number =0

MGT

ORB_gaunt_table unkOverlap_lcao::MGT

orb1_orb2_R

std::vector<std::vector<std::vector<ModuleBase::Vector3<double> > > > unkOverlap_lcao::orb1_orb2_R

orb_r

Numerical_Orbital_Lm unkOverlap_lcao::orb_r

psb_

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

psi_psi

std::vector<std::vector<std::vector<double> > > unkOverlap_lcao::psi_psi

psi_r_psi

std::vector<std::vector<std::vector<ModuleBase::Vector3<double> > > > unkOverlap_lcao::psi_r_psi

rcut_orb_

std::vector<double> unkOverlap_lcao::rcut_orb_

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

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