Matrix_Orbs11 Class Reference

#include <Matrix_Orbs11.h>

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Public Types
enum class	Matrix_Order { AB , BA }

Public Member Functions
void	init (const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_A, const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &orb_B, const UnitCell &ucell, const LCAO_Orbitals &orb, const double kmesh_times)
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_A, 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_A, 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, RI::Tensor< Tdata > > > > >	cal_overlap_matrix_all (const UnitCell &ucell, const ModuleBase::Element_Basis_Index::IndexLNM &index_r, const ModuleBase::Element_Basis_Index::IndexLNM &index_c) const

Public Attributes
std::shared_ptr< ORB_gaunt_table >	MGT

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, Center2_Orb::Orb11 > > > > > >	center2_orb11_s

Member Enumeration Documentation

Matrix_Order

enum class Matrix_Orbs11::Matrix_Order

strong

Enumerator
AB
BA

Member Function Documentation

cal_grad_overlap_matrix()

template<typename Tdata >

std::array< RI::Tensor< Tdata >, 3 > Matrix_Orbs11::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_A,
		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_Orbs11::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_A,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_B,
		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_Orbs11::cal_overlap_matrix_all	(	const UnitCell &	ucell,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_r,
		const ModuleBase::Element_Basis_Index::IndexLNM &	index_c
	)		const

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init()

void Matrix_Orbs11::init	(	const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	orb_A,
		const std::vector< std::vector< std::vector< Numerical_Orbital_Lm > > > &	orb_B,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		const double	kmesh_times
	)

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init_radial_table() [1/2]

void Matrix_Orbs11::init_radial_table

(

)

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init_radial_table() [2/2]

void Matrix_Orbs11::init_radial_table

(

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

Rs

)

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Member Data Documentation

center2_orb11_s

std::map<size_t, std::map<size_t, std::map<int, std::map<size_t, std::map<int, std::map<size_t, Center2_Orb::Orb11> > > > > > Matrix_Orbs11::center2_orb11_s

private

lat0

double* Matrix_Orbs11::lat0 =nullptr

private

lcao_dr_

const double Matrix_Orbs11::lcao_dr_ = 0.01

private

MGT

std::shared_ptr<ORB_gaunt_table> Matrix_Orbs11::MGT

psb_

ModuleBase::Sph_Bessel_Recursive::D2* Matrix_Orbs11::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_Orbs11.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/Matrix_Orbs11.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/Matrix_Orbs11.hpp