#include <Matrix_Orbs22.h>

Collaboration diagram for Matrix_Orbs22:

Public Types
enum class	Matrix_Order { A1A2B1B2 , A1A2B2B1 , A1B1A2B2 , A1B1B2A2 , A1B2A2B1 , A1B2B1A2 , A2A1B1B2 , A2A1B2B1 , A2B1A1B2 , A2B1B2A1 , A2B2A1B1 , A2B2B1A1 , B1A1A2B2 , B1A1B2A2 , B1A2A1B2 , B1A2B2A1 , B1B2A1A2 , B1B2A2A1 , B2A1A2B1 , B2A1B1A2 , B2A2A1B1 , B2A2B1A1 , B2B1A1A2 , B2B1A2A1 }

Public Member Functions
void	init (const int mode, const UnitCell &ucell, const LCAO_Orbitals &orb, const double kmesh_times, const double rmax, int &Lmax)

void	init_radial (const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_A1, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_A2, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_B1, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &, const ORB_gaunt_table &MGT)

void	init_radial (const LCAO_Orbitals &orb_A1, const LCAO_Orbitals &orb_A2, const LCAO_Orbitals &orb_B1, const LCAO_Orbitals &orb_B2, const ORB_gaunt_table &MGT)

void	init_radial_table ()

void	init_radial_table (const std::map< size_t, std::map< size_t, std::set< double > > > &Rs)

template<typename Tdata >
RI::Tensor< Tdata >	cal_overlap_matrix (const size_t TA, const size_t TB, const ModuleBase::Vector3< double > &tauA, const ModuleBase::Vector3< double > &tauB, const ModuleBase::Element_Basis_Index::IndexLNM &index_A1, const ModuleBase::Element_Basis_Index::IndexLNM &index_A2, const ModuleBase::Element_Basis_Index::IndexLNM &index_B1, const ModuleBase::Element_Basis_Index::IndexLNM &index_B2, const Matrix_Order &matrix_order) const

template<typename Tdata >
std::array< RI::Tensor< Tdata >, 3 >	cal_grad_overlap_matrix (const size_t TA, const size_t TB, const ModuleBase::Vector3< double > &tauA, const ModuleBase::Vector3< double > &tauB, const ModuleBase::Element_Basis_Index::IndexLNM &index_A1, const ModuleBase::Element_Basis_Index::IndexLNM &index_A2, const ModuleBase::Element_Basis_Index::IndexLNM &index_B1, const ModuleBase::Element_Basis_Index::IndexLNM &index_B2, const Matrix_Order &matrix_order) const

template<typename Tdata >
std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, RI::Tensor< Tdata > > > > >	cal_overlap_matrix_all (const UnitCell &ucell, const ModuleBase::Element_Basis_Index::IndexLNM &index_A1, const ModuleBase::Element_Basis_Index::IndexLNM &index_A2, const ModuleBase::Element_Basis_Index::IndexLNM &index_B1, const ModuleBase::Element_Basis_Index::IndexLNM &index_B2) const

Private Attributes
ModuleBase::Sph_Bessel_Recursive::D2 *	psb_ = nullptr

const double	lcao_dr_ = 0.01

double *	lat0 = nullptr

std::map< size_t, std::map< size_t, std::map< int, std::map< size_t, std::map< int, std::map< size_t, std::map< int, std::map< size_t, std::map< int, std::map< size_t, Center2_Orb::Orb22 > > > > > > > > > >	center2_orb22_s

Member Enumeration Documentation

◆ Matrix_Order

enum class Matrix_Orbs22::Matrix_Order

strong

Enumerator
A1A2B1B2
A1A2B2B1
A1B1A2B2
A1B1B2A2
A1B2A2B1
A1B2B1A2
A2A1B1B2
A2A1B2B1
A2B1A1B2
A2B1B2A1
A2B2A1B1
A2B2B1A1
B1A1A2B2
B1A1B2A2
B1A2A1B2
B1A2B2A1
B1B2A1A2
B1B2A2A1
B2A1A2B1
B2A1B1A2
B2A2A1B1
B2A2B1A1
B2B1A1A2
B2B1A2A1

Member Function Documentation

◆ cal_grad_overlap_matrix()

template<typename Tdata >

std::array< RI::Tensor< Tdata >, 3 > Matrix_Orbs22::cal_grad_overlap_matrix	(	const size_t	TA,
		const size_t	TB,
		const ModuleBase::Vector3< double > &	tauA,
		const ModuleBase::Vector3< double > &	tauB,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_A1,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_A2,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_B1,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_B2,
		const Matrix_Order &	matrix_order
	)		const

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◆ cal_overlap_matrix()

template<typename Tdata >

RI::Tensor< Tdata > Matrix_Orbs22::cal_overlap_matrix	(	const size_t	TA,
		const size_t	TB,
		const ModuleBase::Vector3< double > &	tauA,
		const ModuleBase::Vector3< double > &	tauB,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_A1,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_A2,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_B1,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_B2,
		const Matrix_Order &	matrix_order
	)		const

◆ cal_overlap_matrix_all()

template<typename Tdata >

std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, RI::Tensor< Tdata > > > > > Matrix_Orbs22::cal_overlap_matrix_all	(	const UnitCell &	ucell,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_A1,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_A2,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_B1,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_B2
	)		const

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◆ init()

void Matrix_Orbs22::init	(	const int	mode,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const double	kmesh_times,
		const double	rmax,
		int &	Lmax
	)

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◆ init_radial() [1/2]

void Matrix_Orbs22::init_radial	(	const LCAO_Orbitals &	orb_A1,
		const LCAO_Orbitals &	orb_A2,
		const LCAO_Orbitals &	orb_B1,
		const LCAO_Orbitals &	orb_B2,
		const ORB_gaunt_table &	MGT
	)

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◆ init_radial() [2/2]

void Matrix_Orbs22::init_radial	(	const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	orb_A1,
		const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	orb_A2,
		const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	orb_B1,
		const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	orb_B2,
		const ORB_gaunt_table &	MGT
	)

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◆ init_radial_table() [1/2]

void Matrix_Orbs22::init_radial_table ( )

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◆ init_radial_table() [2/2]

void Matrix_Orbs22::init_radial_table ( const std::map< size_t, std::map< size_t, std::set< double > > > & Rs )

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Member Data Documentation

◆ center2_orb22_s

std::map< size_t, std::map<size_t, std::map<int, std::map<size_t, std::map<int, std::map<size_t, std::map<int, std::map<size_t, std::map<int, std::map<size_t, Center2_Orb::Orb22> > > > > > > > > > Matrix_Orbs22::center2_orb22_s

private

◆ lat0

double* Matrix_Orbs22::lat0 = nullptr

private

◆ lcao_dr_

const double Matrix_Orbs22::lcao_dr_ = 0.01

private

◆ psb_

ModuleBase::Sph_Bessel_Recursive::D2* Matrix_Orbs22::psb_ = 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/Matrix_Orbs22.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/Matrix_Orbs22.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/Matrix_Orbs22.hpp

Public Types

Public Member Functions

Private Attributes

Member Enumeration Documentation

◆ Matrix_Order

Member Function Documentation

◆ cal_grad_overlap_matrix()

◆ cal_overlap_matrix()

◆ cal_overlap_matrix_all()

◆ init()

◆ init_radial() [1/2]

◆ init_radial() [2/2]

◆ init_radial_table() [1/2]

◆ init_radial_table() [2/2]

Member Data Documentation

◆ center2_orb22_s

◆ lat0

◆ lcao_dr_

◆ psb_