sparse_format Namespace Reference

Typedefs
using	TAC = std::pair< int, std::array< int, 3 > >

Functions
void	cal_dH (const UnitCell &ucell, const Parallel_Orbitals &pv, LCAO_HS_Arrays &HS_Arrays, const Grid_Driver &grid, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const int &current_spin, const double &sparse_thr, const ModuleBase::matrix &v_eff)
void	cal_dS (const UnitCell &ucell, const Parallel_Orbitals &pv, LCAO_HS_Arrays &HS_Arrays, const Grid_Driver &grid, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const double &sparse_thr)
void	set_R_range (std::set< Abfs::Vector3_Order< int > > &all_R_coor, const Grid_Driver &grid)
void	cal_dSTN_R (const UnitCell &ucell, const Parallel_Orbitals &pv, LCAO_HS_Arrays &HS_Arrays, ForceStressArrays &fsr, const Grid_Driver &grid, const std::vector< double > &orb_cutoff, const int &current_spin, const double &sparse_thr)
void	destroy_dH_R_sparse (LCAO_HS_Arrays &HS_Arrays)
void	sync_all_R_coor (std::set< Abfs::Vector3_Order< int > > &all_R_coor, MPI_Comm comm)
template<typename T >
std::set< Abfs::Vector3_Order< int > >	get_R_range (const hamilt::HContainer< T > &hR)
template<typename TK >
void	cal_HSR (const UnitCell &ucell, Plus_U &dftu, const Parallel_Orbitals &pv, LCAO_HS_Arrays &HS_Arrays, const Grid_Driver &grid, const int &current_spin, const double &sparse_thr, const int(&nmp)[3], hamilt::Hamilt< TK > *p_ham)
template<typename TI , typename TO = TI>
void	cal_HContainer (const Parallel_Orbitals &pv, const double &sparse_thr, const hamilt::HContainer< TI > &hR, std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, TO > > > &target)
void	clear_zero_elements (LCAO_HS_Arrays &HS_Arrays, const int &current_spin, const double &sparse_thr)
void	destroy_HS_R_sparse (LCAO_HS_Arrays &HS_Arrays)
template<typename TK >
void	cal_SR (const Parallel_Orbitals &pv, std::set< Abfs::Vector3_Order< int > > &all_R_coor, std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, double > > > &SR_sparse, std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, std::complex< double > > > > &SR_soc_sparse, const Grid_Driver &grid, const double &sparse_thr, hamilt::Hamilt< TK > *p_ham)
	calculate overlap matrix with lattice vector R
void	cal_TR (const UnitCell &ucell, const Parallel_Orbitals &pv, LCAO_HS_Arrays &HS_arrays, const Grid_Driver &grid, const TwoCenterBundle &two_center_bundle, const LCAO_Orbitals &orb, const double &sparse_thr)
	calculate kinetic matrix with lattice vector R
void	cal_STN_R_for_T (const UnitCell &ucell, const Parallel_Orbitals &pv, LCAO_HS_Arrays &HS_arrays, const Grid_Driver &grid, const std::vector< double > &orb_cutoff, const double &sparse_thr)
	cal_STN_R_for_T is only called by cal_TR
void	destroy_T_R_sparse (LCAO_HS_Arrays &HS_Arrays)
void	cal_HR_dftu (Plus_U &dftu, const Parallel_Orbitals &pv, std::set< Abfs::Vector3_Order< int > > &all_R_coor, std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, double > > > &SR_sparse, std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, double > > > *HR_sparse, const int &current_spin, const double &sparse_thr)
void	cal_HR_dftu_soc (Plus_U &dftu, const Parallel_Orbitals &pv, std::set< Abfs::Vector3_Order< int > > &all_R_coor, std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, std::complex< double > > > > &SR_soc_sparse, std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, std::complex< double > > > > &HR_soc_sparse, const int &current_spin, const double &sparse_thr)

Typedef Documentation

TAC

using sparse_format::TAC = typedef std::pair<int, std::array<int, 3> >

Function Documentation

cal_dH()

void sparse_format::cal_dH	(	const UnitCell &	ucell,
		const Parallel_Orbitals &	pv,
		LCAO_HS_Arrays &	HS_Arrays,
		const Grid_Driver &	grid,
		const TwoCenterBundle &	two_center_bundle,
		const LCAO_Orbitals &	orb,
		const int &	current_spin,
		const double &	sparse_thr,
		const ModuleBase::matrix &	v_eff
	)

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cal_dS()

void sparse_format::cal_dS	(	const UnitCell &	ucell,
		const Parallel_Orbitals &	pv,
		LCAO_HS_Arrays &	HS_Arrays,
		const Grid_Driver &	grid,
		const TwoCenterBundle &	two_center_bundle,
		const LCAO_Orbitals &	orb,
		const double &	sparse_thr
	)

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cal_dSTN_R()

void sparse_format::cal_dSTN_R	(	const UnitCell &	ucell,
		const Parallel_Orbitals &	pv,
		LCAO_HS_Arrays &	HS_Arrays,
		ForceStressArrays &	fsr,
		const Grid_Driver &	grid,
		const std::vector< double > &	orb_cutoff,
		const int &	current_spin,
		const double &	sparse_thr
	)

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cal_HContainer()

template<typename TI , typename TO = TI>

void sparse_format::cal_HContainer	(	const Parallel_Orbitals &	pv,
		const double &	sparse_thr,
		const hamilt::HContainer< TI > &	hR,
		std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, TO > > > &	target
	)

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cal_HR_dftu()

void sparse_format::cal_HR_dftu	(	Plus_U &	dftu,
		const Parallel_Orbitals &	pv,
		std::set< Abfs::Vector3_Order< int > > &	all_R_coor,
		std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, double > > > &	SR_sparse,
		std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, double > > > *	HR_sparse,
		const int &	current_spin,
		const double &	sparse_thr
	)

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cal_HR_dftu_soc()

void sparse_format::cal_HR_dftu_soc	(	Plus_U &	dftu,
		const Parallel_Orbitals &	pv,
		std::set< Abfs::Vector3_Order< int > > &	all_R_coor,
		std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, std::complex< double > > > > &	SR_soc_sparse,
		std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, std::complex< double > > > > &	HR_soc_sparse,
		const int &	current_spin,
		const double &	sparse_thr
	)

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cal_HSR()

template<typename TK >

void sparse_format::cal_HSR	(	const UnitCell &	ucell,
		Plus_U &	dftu,
		const Parallel_Orbitals &	pv,
		LCAO_HS_Arrays &	HS_Arrays,
		const Grid_Driver &	grid,
		const int &	current_spin,
		const double &	sparse_thr,
		const int(&)	nmp[3],
		hamilt::Hamilt< TK > *	p_ham
	)

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cal_SR()

template<typename TK >

void sparse_format::cal_SR	(	const Parallel_Orbitals &	pv,
		std::set< Abfs::Vector3_Order< int > > &	all_R_coor,
		std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, double > > > &	SR_sparse,
		std::map< Abfs::Vector3_Order< int >, std::map< size_t, std::map< size_t, std::complex< double > > > > &	SR_soc_sparse,
		const Grid_Driver &	grid,
		const double &	sparse_thr,
		hamilt::Hamilt< TK > *	p_ham
	)

calculate overlap matrix with lattice vector R

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cal_STN_R_for_T()

void sparse_format::cal_STN_R_for_T	(	const UnitCell &	ucell,
		const Parallel_Orbitals &	pv,
		LCAO_HS_Arrays &	HS_arrays,
		const Grid_Driver &	grid,
		const std::vector< double > &	orb_cutoff,
		const double &	sparse_thr
	)

cal_STN_R_for_T is only called by cal_TR

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cal_TR()

void sparse_format::cal_TR	(	const UnitCell &	ucell,
		const Parallel_Orbitals &	pv,
		LCAO_HS_Arrays &	HS_arrays,
		const Grid_Driver &	grid,
		const TwoCenterBundle &	two_center_bundle,
		const LCAO_Orbitals &	orb,
		const double &	sparse_thr
	)

calculate kinetic matrix with lattice vector R

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clear_zero_elements()

void sparse_format::clear_zero_elements	(	LCAO_HS_Arrays &	HS_Arrays,
		const int &	current_spin,
		const double &	sparse_thr
	)

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destroy_dH_R_sparse()

void sparse_format::destroy_dH_R_sparse

(

LCAO_HS_Arrays &

HS_Arrays

)

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destroy_HS_R_sparse()

void sparse_format::destroy_HS_R_sparse

(

LCAO_HS_Arrays &

HS_Arrays

)

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destroy_T_R_sparse()

void sparse_format::destroy_T_R_sparse

(

LCAO_HS_Arrays &

HS_Arrays

)

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get_R_range()

template<typename T >

std::set< Abfs::Vector3_Order< int > > sparse_format::get_R_range

(

const hamilt::HContainer< T > &

hR

)

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set_R_range()

void sparse_format::set_R_range	(	std::set< Abfs::Vector3_Order< int > > &	all_R_coor,
		const Grid_Driver &	grid
	)

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sync_all_R_coor()

void sparse_format::sync_all_R_coor	(	std::set< Abfs::Vector3_Order< int > > &	all_R_coor,
		MPI_Comm	comm
	)

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