Matrix_Orbs21 Class Reference

#include <Matrix_Orbs21.h>

Collaboration diagram for Matrix_Orbs21:

Public Types
enum class	Matrix_Order {   A1A2B , A1BA2 , A2A1B , A2BA1 ,   BA1A2 , BA2A1 }

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_B, const ORB_gaunt_table &MGT)
void	init_radial (const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_A1, const LCAO_Orbitals &orb_A2, const LCAO_Orbitals &orb_B, 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_B, 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_B, 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, std::vector< 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_B) 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, Center2_Orb::Orb21 > > > > > > > >	center2_orb21_s

Member Enumeration Documentation

Matrix_Order

enum class Matrix_Orbs21::Matrix_Order

strong

Enumerator
A1A2B
A1BA2
A2A1B
A2BA1
BA1A2
BA2A1

Member Function Documentation

cal_grad_overlap_matrix()

template<typename Tdata >

std::array< RI::Tensor< Tdata >, 3 > Matrix_Orbs21::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_B,
		const Matrix_Order &	matrix_order
	)		const

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cal_overlap_matrix()

template<typename Tdata >

RI::Tensor< Tdata > Matrix_Orbs21::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_B,
		const Matrix_Order &	matrix_order
	)		const

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cal_overlap_matrix_all()

template<typename Tdata >

std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, std::vector< RI::Tensor< Tdata > > > > > > Matrix_Orbs21::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_B
	)		const

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init()

void Matrix_Orbs21::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_Orbs21::init_radial	(	const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	orb_A1,
		const LCAO_Orbitals &	orb_A2,
		const LCAO_Orbitals &	orb_B,
		const ORB_gaunt_table &	MGT
	)

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init_radial() [2/2]

void Matrix_Orbs21::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_B,
		const ORB_gaunt_table &	MGT
	)

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init_radial_table() [1/2]

void Matrix_Orbs21::init_radial_table

(

)

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init_radial_table() [2/2]

void Matrix_Orbs21::init_radial_table

(

const std::map< size_t, std::map< size_t, std::set< double > > > &

Rs

)

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Member Data Documentation

center2_orb21_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, Center2_Orb::Orb21> > > > > > > > Matrix_Orbs21::center2_orb21_s

private

lat0

double* Matrix_Orbs21::lat0 = nullptr

private

lcao_dr_

const double Matrix_Orbs21::lcao_dr_ = 0.01

private

psb_

ModuleBase::Sph_Bessel_Recursive::D2* Matrix_Orbs21::psb_ = nullptr

private

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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/Matrix_Orbs21.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/Matrix_Orbs21.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/Matrix_Orbs21.hpp