RI_2D_Comm Namespace Reference

Typedefs
using	TA = int
using	Tcell = int
using	TC = std::array< Tcell, Ndim >
using	TAC = std::pair< TA, TC >

Functions
template<typename Tdata , typename Tmatrix >
std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > >	split_m2D_ktoR (const UnitCell &ucell, const K_Vectors &kv, const std::vector< const Tmatrix * > &mks_2D, const Parallel_2D &pv, const int nspin, const bool spgsym=false)
template<typename Tdata , typename Tmatrix >
std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > >	split_m2D_ktoR_gamma (const UnitCell &ucell, const std::vector< const Tmatrix * > &mks_2D, const Parallel_2D &pv, const int nspin)
template<typename Tdata , typename Tmatrix >
std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > >	split_m2D_ktoR_k (const UnitCell &ucell, const K_Vectors &kv, const std::vector< const Tmatrix * > &mks_2D, const Parallel_2D &pv, const int nspin, const bool spgsym=false)
std::vector< std::tuple< std::set< TA >, std::set< TA > > >	get_2D_judge (const UnitCell &ucell, const Parallel_2D &pv)
template<typename Tdata , typename TK >
void	add_Hexx (const UnitCell &ucell, const K_Vectors &kv, const int ik, const double alpha, const std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > &Hs, const Parallel_Orbitals &pv, TK *hk)
template<typename Tdata , typename TK >
void	add_Hexx_td (const UnitCell &ucell, const K_Vectors &kv, const int ik, const double alpha, const std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > &Hs, const Parallel_Orbitals &pv, const ModuleBase::Vector3< double > &At, TK *hk)
template<typename Tdata , typename TR >
void	add_HexxR (const int current_spin, const double alpha, const std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > &Hs, const Parallel_Orbitals &pv, const int npol, hamilt::HContainer< TR > &HlocR, const RI::Cell_Nearest< int, int, 3, double, 3 > *const cell_nearest=nullptr)
template<typename Tdata >
std::vector< std::vector< Tdata > >	Hexxs_to_Hk (const K_Vectors &kv, const Parallel_Orbitals &pv, const std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > &Hexxs, const int ik)
template<typename Tdata >
std::vector< std::vector< Tdata > >	pulay_mixing (const Parallel_Orbitals &pv, std::deque< std::vector< std::vector< Tdata > > > &Hk_seq, const std::vector< std::vector< Tdata > > &Hk_new, const double mixing_beta, const std::string mixing_mode)
std::vector< int >	get_ik_list (const K_Vectors &kv, const int is_k)
std::tuple< int, int, int >	get_iat_iw_is_block (const UnitCell &ucell, const int &iwt)
int	get_is_block (const int is_k, const int is_row_b, const int is_col_b)
std::tuple< int, int >	split_is_block (const int is_b)
int	get_iwt (const UnitCell &ucell, const int iat, const int iw_b, const int is_b)
template<typename TA , typename TAC , typename T >
std::map< TA, std::map< TAC, T > >	comm_map2_first (const MPI_Comm &mpi_comm, const std::map< TA, std::map< TAC, T > > &Ds_in, const std::set< TA > &s0, const std::set< TA > &s1)
template<typename TA , typename TAC , typename T , typename Tjudge >
std::map< TA, std::map< TAC, T > >	comm_map2 (const MPI_Comm &mpi_comm, const std::map< TA, std::map< TAC, T > > &Ds_in, const Tjudge &judge)
template<typename Tkey , typename Tvalue >
void	set_value_add (Tkey &&key, Tvalue &&value, std::map< Tkey, Tvalue > &data)
template<typename Tkey0 , typename Tkey1 , typename Tvalue >
void	set_value_add (std::tuple< Tkey0, Tkey1 > &&key, Tvalue &&value, std::map< Tkey0, std::map< Tkey1, Tvalue > > &data)
template<typename Tkey , typename Tvalue >
void	add_datas (std::map< Tkey, Tvalue > &&data_local, std::map< Tkey, Tvalue > &data_recv)
template<typename Tkey0 , typename Tkey1 , typename Tvalue >
void	add_datas (std::map< Tkey0, std::map< Tkey1, Tvalue > > &&data_local, std::map< Tkey0, std::map< Tkey1, Tvalue > > &data_recv)

Typedef Documentation

TA

using RI_2D_Comm::TA = typedef int

TAC

using RI_2D_Comm::TAC = typedef std::pair<TA, TC>

TC

using RI_2D_Comm::TC = typedef std::array<Tcell, Ndim>

Tcell

using RI_2D_Comm::Tcell = typedef int

Function Documentation

add_datas() [1/2]

template<typename Tkey , typename Tvalue >

void RI_2D_Comm::add_datas ( std::map< Tkey, Tvalue > &&  data_local, std::map< Tkey, Tvalue > &  data_recv  )

extern

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add_datas() [2/2]

template<typename Tkey0 , typename Tkey1 , typename Tvalue >

void RI_2D_Comm::add_datas ( std::map< Tkey0, std::map< Tkey1, Tvalue > > &&  data_local, std::map< Tkey0, std::map< Tkey1, Tvalue > > &  data_recv  )

extern

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add_Hexx()

template<typename Tdata , typename TK >

void RI_2D_Comm::add_Hexx ( const UnitCell &  ucell, const K_Vectors &  kv, const int  ik, const double  alpha, const std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > &  Hs, const Parallel_Orbitals &  pv, TK *  hk  )

extern

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add_Hexx_td()

template<typename Tdata , typename TK >

void RI_2D_Comm::add_Hexx_td ( const UnitCell &  ucell, const K_Vectors &  kv, const int  ik, const double  alpha, const std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > &  Hs, const Parallel_Orbitals &  pv, const ModuleBase::Vector3< double > &  At, TK *  hk  )

extern

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add_HexxR()

template<typename Tdata , typename TR >

void RI_2D_Comm::add_HexxR ( const int  current_spin, const double  alpha, const std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > &  Hs, const Parallel_Orbitals &  pv, const int  npol, hamilt::HContainer< TR > &  HlocR, const RI::Cell_Nearest< int, int, 3, double, 3 > *const  cell_nearest = nullptr  )

extern

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comm_map2()

template<typename TA , typename TAC , typename T , typename Tjudge >

std::map< TA, std::map< TAC, T > > RI_2D_Comm::comm_map2 ( const MPI_Comm &  mpi_comm, const std::map< TA, std::map< TAC, T > > &  Ds_in, const Tjudge &  judge  )

extern

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comm_map2_first()

template<typename TA , typename TAC , typename T >

std::map< TA, std::map< TAC, T > > RI_2D_Comm::comm_map2_first ( const MPI_Comm &  mpi_comm, const std::map< TA, std::map< TAC, T > > &  Ds_in, const std::set< TA > &  s0, const std::set< TA > &  s1  )

extern

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get_2D_judge()

auto RI_2D_Comm::get_2D_judge ( const UnitCell &  ucell, const Parallel_2D &  pv  )

extern

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get_iat_iw_is_block()

std::tuple< int, int, int > RI_2D_Comm::get_iat_iw_is_block ( const UnitCell &  ucell, const int &  iwt  )

externinline

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get_ik_list()

std::vector< int > RI_2D_Comm::get_ik_list ( const K_Vectors &  kv, const int  is_k  )

extern

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get_is_block()

int RI_2D_Comm::get_is_block ( const int  is_k, const int  is_row_b, const int  is_col_b  )

externinline

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get_iwt()

int RI_2D_Comm::get_iwt ( const UnitCell &  ucell, const int  iat, const int  iw_b, const int  is_b  )

externinline

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Hexxs_to_Hk()

template<typename Tdata >

std::vector< std::vector< Tdata > > RI_2D_Comm::Hexxs_to_Hk ( const K_Vectors &  kv, const Parallel_Orbitals &  pv, const std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > &  Hexxs, const int  ik  )

extern

pulay_mixing()

template<typename Tdata >

std::vector< std::vector< Tdata > > RI_2D_Comm::pulay_mixing	(	const Parallel_Orbitals &	pv,
		std::deque< std::vector< std::vector< Tdata > > > &	Hk_seq,
		const std::vector< std::vector< Tdata > > &	Hk_new,
		const double	mixing_beta,
		const std::string	mixing_mode
	)

set_value_add() [1/2]

template<typename Tkey0 , typename Tkey1 , typename Tvalue >

void RI_2D_Comm::set_value_add ( std::tuple< Tkey0, Tkey1 > &&  key, Tvalue &&  value, std::map< Tkey0, std::map< Tkey1, Tvalue > > &  data  )

extern

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set_value_add() [2/2]

template<typename Tkey , typename Tvalue >

void RI_2D_Comm::set_value_add ( Tkey &&  key, Tvalue &&  value, std::map< Tkey, Tvalue > &  data  )

extern

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split_is_block()

std::tuple< int, int > RI_2D_Comm::split_is_block ( const int  is_b )

externinline

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split_m2D_ktoR()

template<typename Tdata , typename Tmatrix >

std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > RI_2D_Comm::split_m2D_ktoR ( const UnitCell &  ucell, const K_Vectors &  kv, const std::vector< const Tmatrix * > &  mks_2D, const Parallel_2D &  pv, const int  nspin, const bool  spgsym = false  )

extern

split_m2D_ktoR_gamma()

template<typename Tdata , typename Tmatrix >

std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > RI_2D_Comm::split_m2D_ktoR_gamma ( const UnitCell &  ucell, const std::vector< const Tmatrix * > &  mks_2D, const Parallel_2D &  pv, const int  nspin  )

extern

split_m2D_ktoR_k()

template<typename Tdata , typename Tmatrix >

std::vector< std::map< TA, std::map< TAC, RI::Tensor< Tdata > > > > RI_2D_Comm::split_m2D_ktoR_k ( const UnitCell &  ucell, const K_Vectors &  kv, const std::vector< const Tmatrix * > &  mks_2D, const Parallel_2D &  pv, const int  nspin, const bool  spgsym = false  )

extern