Exx_Opt_Orb Class Reference

#include <exx_opt_orb.h>

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Public Member Functions
void	generate_matrix (const Exx_Info::Exx_Info_Opt_ABFs &info, const K_Vectors &kv, const UnitCell &ucell, const LCAO_Orbitals &orb) const

Private Member Functions
std::vector< std::vector< RI::Tensor< double > > >	cal_I (const std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, RI::Tensor< double > > > > > &ms, const size_t TA, const size_t IA, const size_t TB, const size_t IB) const
RI::Tensor< double >	cal_mul_22 (const std::vector< RI::Tensor< double > > &m_left, const std::vector< std::vector< RI::Tensor< double > > > &m_middle, const std::vector< RI::Tensor< double > > &m_right) const
RI::Tensor< double >	cal_mul_21 (const std::vector< RI::Tensor< double > > &m_left, const std::vector< std::vector< RI::Tensor< double > > > &m_middle, const std::vector< RI::Tensor< double > > &m_right) const
RI::Tensor< double >	cal_mul_12 (const std::vector< RI::Tensor< double > > &m_left, const std::vector< std::vector< RI::Tensor< double > > > &m_middle, const std::vector< RI::Tensor< double > > &m_right) const
RI::Tensor< double >	cal_mul_11 (const std::vector< RI::Tensor< double > > &m_left, const std::vector< std::vector< RI::Tensor< double > > > &m_middle, const std::vector< RI::Tensor< double > > &m_right) const
void	print_matrix (const Exx_Info::Exx_Info_Opt_ABFs &info, const UnitCell &ucell, const K_Vectors &kv, const int Lmax, const std::vector< std::size_t > &ecut_number, const std::string &file_name, const std::vector< RI::Tensor< double > > &matrix_Q, const std::vector< std::vector< RI::Tensor< double > > > &matrix_S, const RI::Tensor< double > &matrix_V, const size_t TA, const size_t IA, const size_t TB, const size_t IB, const std::vector< double > &orb_cutoff, const ModuleBase::Element_Basis_Index::Range &range_jles, const ModuleBase::Element_Basis_Index::IndexLNM &index_jles) const
std::map< size_t, std::map< size_t, std::set< double > > >	get_radial_R (const UnitCell &ucell) const

Member Function Documentation

cal_I()

std::vector< std::vector< RI::Tensor< double > > > Exx_Opt_Orb::cal_I ( const std::map< size_t, std::map< size_t, std::map< size_t, std::map< size_t, RI::Tensor< double > > > > > &  ms, const size_t  TA, const size_t  IA, const size_t  TB, const size_t  IB  ) const

private

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cal_mul_11()

RI::Tensor< double > Exx_Opt_Orb::cal_mul_11 ( const std::vector< RI::Tensor< double > > &  m_left, const std::vector< std::vector< RI::Tensor< double > > > &  m_middle, const std::vector< RI::Tensor< double > > &  m_right  ) const

private

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cal_mul_12()

RI::Tensor< double > Exx_Opt_Orb::cal_mul_12 ( const std::vector< RI::Tensor< double > > &  m_left, const std::vector< std::vector< RI::Tensor< double > > > &  m_middle, const std::vector< RI::Tensor< double > > &  m_right  ) const

private

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cal_mul_21()

RI::Tensor< double > Exx_Opt_Orb::cal_mul_21 ( const std::vector< RI::Tensor< double > > &  m_left, const std::vector< std::vector< RI::Tensor< double > > > &  m_middle, const std::vector< RI::Tensor< double > > &  m_right  ) const

private

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cal_mul_22()

RI::Tensor< double > Exx_Opt_Orb::cal_mul_22 ( const std::vector< RI::Tensor< double > > &  m_left, const std::vector< std::vector< RI::Tensor< double > > > &  m_middle, const std::vector< RI::Tensor< double > > &  m_right  ) const

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generate_matrix()

void Exx_Opt_Orb::generate_matrix	(	const Exx_Info::Exx_Info_Opt_ABFs &	info,
		const K_Vectors &	kv,
		const UnitCell &	ucell,
		const LCAO_Orbitals &	orb
	)		const

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get_radial_R()

std::map< size_t, std::map< size_t, std::set< double > > > Exx_Opt_Orb::get_radial_R ( const UnitCell &  ucell ) const

private

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print_matrix()

void Exx_Opt_Orb::print_matrix ( const Exx_Info::Exx_Info_Opt_ABFs &  info, const UnitCell &  ucell, const K_Vectors &  kv, const int  Lmax, const std::vector< std::size_t > &  ecut_number, const std::string &  file_name, const std::vector< RI::Tensor< double > > &  matrix_Q, const std::vector< std::vector< RI::Tensor< double > > > &  matrix_S, const RI::Tensor< double > &  matrix_V, const size_t  TA, const size_t  IA, const size_t  TB, const size_t  IB, const std::vector< double > &  orb_cutoff, const ModuleBase::Element_Basis_Index::Range &  range_jles, const ModuleBase::Element_Basis_Index::IndexLNM &  index_jles  ) const

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/exx_opt_orb.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/exx_opt_orb-print.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/exx_opt_orb.cpp