Sep_Cell Class Reference

#include <sep_cell.h>

Collaboration diagram for Sep_Cell:

Public Member Functions
	Sep_Cell () noexcept
	~Sep_Cell () noexcept
void	init (const int ntype_in)
void	set_omega (const double omega_in, const double tpiba2_in)
int	read_sep_potentials (std::ifstream &ifpos, const std::string &pp_dir, std::ofstream &ofs_running, std::vector< std::string > &ucell_atom_label)
void	bcast_sep_cell ()
const std::vector< SepPot > &	get_seps () const
int	get_ntype () const
const std::vector< bool > &	get_sep_enable () const
double	get_omega () const
double	get_tpiba2 () const

Private Attributes
std::vector< SepPot >	seps
int	ntype
std::vector< bool >	sep_enable
double	omega
double	tpiba2

Constructor & Destructor Documentation

Sep_Cell()

Sep_Cell::Sep_Cell ( )

noexcept

~Sep_Cell()

Sep_Cell::~Sep_Cell ( )

defaultnoexcept

Member Function Documentation

bcast_sep_cell()

void Sep_Cell::bcast_sep_cell

(

)

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get_ntype()

int Sep_Cell::get_ntype ( ) const

inline

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get_omega()

double Sep_Cell::get_omega ( ) const

inline

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get_sep_enable()

const std::vector< bool > & Sep_Cell::get_sep_enable ( ) const

inline

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get_seps()

const std::vector< SepPot > & Sep_Cell::get_seps ( ) const

inline

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get_tpiba2()

double Sep_Cell::get_tpiba2 ( ) const

inline

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init()

void Sep_Cell::init

(

const int

ntype_in

)

read_sep_potentials()

int Sep_Cell::read_sep_potentials	(	std::ifstream &	ifpos,
		const std::string &	pp_dir,
		std::ofstream &	ofs_running,
		std::vector< std::string > &	ucell_atom_label
	)

read sep potential files

need to add following lines in STRU file, and order of elements must match ATOMIC_SPECIES. SEP_FILES symbol is_enable r_in r_out r_power enhence_a

example Li 0 F 1 F_pbe_50.sep 0.0 2.0 20.0 1.0

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set_omega()

void Sep_Cell::set_omega	(	const double	omega_in,
		const double	tpiba2_in
	)

Member Data Documentation

ntype

int Sep_Cell::ntype

private

omega

double Sep_Cell::omega

private

sep_enable

std::vector<bool> Sep_Cell::sep_enable

private

seps

std::vector<SepPot> Sep_Cell::seps

private

tpiba2

double Sep_Cell::tpiba2

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_cell/sep_cell.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/test/symmetry_test_analysis.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/test/symmetry_test_symtrz.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/sep_cell.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test_para.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/support/mock_unitcell.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_esolver/test/for_test.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_dm/test/tmp_mocks.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_base_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_print_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_pw_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/potential_new_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/test/setcell.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/test/vdw_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/test/xc3_mock.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/bessel_basis_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/for_testing_klist.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/outputlog_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/read_wf2rho_pw_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_hcontainer/test/tmp_mocks.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/ri_benchmark/test/ri_benchmark_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/test/tmp_mocks.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/module_exx_symmetry/test/symmetry_rotation_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_relax/test/for_test.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_relax/test/relax_test.h