Test_Deepks::K_Vectors Class Reference

#include <klist.h>

Collaboration diagram for Test_Deepks::K_Vectors:

Public Member Functions
	K_Vectors ()
	~K_Vectors ()
void	set (const std::string &k_file_name, const int &nspin, const ModuleBase::Matrix3 &reciprocal_vec, const ModuleBase::Matrix3 &latvec, bool &GAMMA_ONLY_LOCAL, std::ofstream &ofs_running, std::ofstream &ofs_warning)

Public Attributes
ModuleBase::Vector3< double > *	kvec_c
std::vector< ModuleBase::Vector3< double > >	kvec_d
double *	wk
int *	isk
int	nkstot
int	nmp [3]

Private Member Functions
bool	read_kpoints (const std::string &fn, bool &GAMMA_ONLY_LOCAL, std::ofstream &ofs_warning, std::ofstream &ofs_running)
void	Monkhorst_Pack (const int *nmp_in, const double *koffset_in, const int tipo)
double	Monkhorst_Pack_formula (const int &k_type, const double &offset, const int &n, const int &dim)
void	set_both_kvec (const ModuleBase::Matrix3 &G, const ModuleBase::Matrix3 &Rm, std::ofstream &ofs_running)
void	renew (const int &kpoint_number)
void	normalize_wk (const int &degspin)
void	set_kup_and_kdw (std::ofstream &ofs_running)
void	print_klists (std::ofstream &fn_running)

Private Attributes
int	nspin
bool	kc_done
bool	kd_done
double	koffset [3]
std::string	k_kword
int	k_nkstot

Constructor & Destructor Documentation

K_Vectors()

K_Vectors::K_Vectors

(

)

~K_Vectors()

K_Vectors::~K_Vectors

(

)

Member Function Documentation

Monkhorst_Pack()

void K_Vectors::Monkhorst_Pack ( const int *  nmp_in, const double *  koffset_in, const int  tipo  )

private

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Monkhorst_Pack_formula()

double K_Vectors::Monkhorst_Pack_formula ( const int &  k_type, const double &  offset, const int &  n, const int &  dim  )

private

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normalize_wk()

void K_Vectors::normalize_wk ( const int &  degspin )

private

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print_klists()

void K_Vectors::print_klists ( std::ofstream &  fn_running )

private

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read_kpoints()

bool K_Vectors::read_kpoints ( const std::string &  fn, bool &  GAMMA_ONLY_LOCAL, std::ofstream &  ofs_warning, std::ofstream &  ofs_running  )

private

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renew()

void K_Vectors::renew ( const int &  kpoint_number )

private

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set()

void K_Vectors::set	(	const std::string &	k_file_name,
		const int &	nspin,
		const ModuleBase::Matrix3 &	reciprocal_vec,
		const ModuleBase::Matrix3 &	latvec,
		bool &	GAMMA_ONLY_LOCAL,
		std::ofstream &	ofs_running,
		std::ofstream &	ofs_warning
	)

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set_both_kvec()

void K_Vectors::set_both_kvec ( const ModuleBase::Matrix3 &  G, const ModuleBase::Matrix3 &  Rm, std::ofstream &  ofs_running  )

private

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set_kup_and_kdw()

void K_Vectors::set_kup_and_kdw ( std::ofstream &  ofs_running )

private

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Member Data Documentation

isk

int* Test_Deepks::K_Vectors::isk

k_kword

std::string Test_Deepks::K_Vectors::k_kword

private

k_nkstot

int Test_Deepks::K_Vectors::k_nkstot

private

kc_done

bool Test_Deepks::K_Vectors::kc_done

private

kd_done

bool Test_Deepks::K_Vectors::kd_done

private

koffset

double Test_Deepks::K_Vectors::koffset[3]

private

kvec_c

ModuleBase::Vector3<double>* Test_Deepks::K_Vectors::kvec_c

kvec_d

std::vector<ModuleBase::Vector3<double> > Test_Deepks::K_Vectors::kvec_d

nkstot

int Test_Deepks::K_Vectors::nkstot

nmp

int Test_Deepks::K_Vectors::nmp[3]

nspin

int Test_Deepks::K_Vectors::nspin

private

wk

double* Test_Deepks::K_Vectors::wk

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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_deepks/test/klist.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_deepks/test/klist_1.cpp