SepPot Class Reference

#include <sep.h>

Collaboration diagram for SepPot:

Public Member Functions
	SepPot ()
	~SepPot ()
int	read_sep (std::ifstream &is)
void	print_sep_info (std::ofstream &ofs)
void	print_sep_vsep (std::ofstream &ofs)
void	bcast_sep ()

Public Attributes
bool	is_enable = false
double	r_in = 0.0
double	r_out = 0.0
double	r_power = 20.0
double	enhence_a = 1.0
std::string	label
std::string	xc_type
std::string	orbital
int	mesh = 0
int	strip_elec = 0
double *	r = nullptr
double *	rv = nullptr

Detailed Description

Sep Potential for DFT-1/2 etc.

Sep Potential

Constructor & Destructor Documentation

SepPot()

SepPot::SepPot

(

)

~SepPot()

SepPot::~SepPot

(

)

Member Function Documentation

bcast_sep()

void SepPot::bcast_sep

(

)

Here is the call graph for this function:

print_sep_info()

void SepPot::print_sep_info

(

std::ofstream &

ofs

)

print_sep_vsep()

void SepPot::print_sep_vsep

(

std::ofstream &

ofs

)

Here is the call graph for this function:

read_sep()

int SepPot::read_sep

(

std::ifstream &

is

)

Member Data Documentation

enhence_a

double SepPot::enhence_a = 1.0

scale sep potential

is_enable

bool SepPot::is_enable = false

label

std::string SepPot::label

element nameof sep

mesh

int SepPot::mesh = 0

atomic angular moment s,p,d,f number of points in radial mesh

orbital

std::string SepPot::orbital

r

double* SepPot::r = nullptr

ridial mesh

r_in

double SepPot::r_in = 0.0

cut-off radius inner

r_out

double SepPot::r_out = 0.0

cut-off radius outter

r_power

double SepPot::r_power = 20.0

shell function exp factor

rv

double* SepPot::rv = nullptr

sep potential, but rV, unit: Ry

strip_elec

int SepPot::strip_elec = 0

strip electron amount 1->0.01 50->0.5

xc_type

std::string SepPot::xc_type

Exch-Corr type

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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.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.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