Atom Class Reference

#include <atom_spec.h>

Collaboration diagram for Atom:

Public Member Functions
	Atom ()
	~Atom ()
void	set_index ()
void	print_Atom (std::ofstream &ofs)
void	update_force (ModuleBase::matrix &fcs)
void	bcast_atom ()
void	bcast_atom2 ()

Public Attributes
Atom_pseudo	ncpp
double	mass = 0.0
std::vector< ModuleBase::Vector3< int > >	mbl
bool	flag_empty_element = false
std::vector< int >	iw2m
std::vector< int >	iw2n
std::vector< int >	iw2l
std::vector< int >	iw2_ylm
std::vector< bool >	iw2_new
int	nw = 0
int	type = 0
int	na = 0
int	nwl = 0
double	Rcut = 0.0
std::vector< int >	l_nchi
int	stapos_wf = 0
std::string	label = "\0"
std::vector< ModuleBase::Vector3< double > >	tau
std::vector< ModuleBase::Vector3< double > >	dis
std::vector< ModuleBase::Vector3< double > >	taud
std::vector< ModuleBase::Vector3< double > >	vel
std::vector< ModuleBase::Vector3< double > >	force
std::vector< ModuleBase::Vector3< double > >	lambda
std::vector< ModuleBase::Vector3< int > >	constrain
std::string	label_orb = "\0"
std::vector< double >	mag
std::vector< double >	angle1
std::vector< double >	angle2
std::vector< ModuleBase::Vector3< double > >	m_loc_
bool	coulomb_potential = false

Constructor & Destructor Documentation

Atom()

Atom::Atom

(

)

~Atom()

Atom::~Atom

(

)

Member Function Documentation

bcast_atom()

void Atom::bcast_atom

(

)

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bcast_atom2()

void Atom::bcast_atom2

(

)

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print_Atom()

void Atom::print_Atom

(

std::ofstream &

ofs

)

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set_index()

void Atom::set_index

(

)

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update_force()

void Atom::update_force

(

ModuleBase::matrix &

fcs

)

Member Data Documentation

angle1

std::vector<double> Atom::angle1

angle2

std::vector<double> Atom::angle2

constrain

std::vector<ModuleBase::Vector3<int> > Atom::constrain

coulomb_potential

bool Atom::coulomb_potential = false

dis

std::vector<ModuleBase::Vector3<double> > Atom::dis

flag_empty_element

bool Atom::flag_empty_element = false

force

std::vector<ModuleBase::Vector3<double> > Atom::force

iw2_new

std::vector<bool> Atom::iw2_new

iw2_ylm

std::vector<int> Atom::iw2_ylm

iw2l

std::vector<int> Atom::iw2l

iw2m

std::vector<int> Atom::iw2m

iw2n

std::vector<int> Atom::iw2n

l_nchi

std::vector<int> Atom::l_nchi

label

std::string Atom::label = "\0"

label_orb

std::string Atom::label_orb = "\0"

lambda

std::vector<ModuleBase::Vector3<double> > Atom::lambda

m_loc_

std::vector<ModuleBase::Vector3<double> > Atom::m_loc_

mag

std::vector<double> Atom::mag

mass

double Atom::mass = 0.0

mbl

std::vector<ModuleBase::Vector3<int> > Atom::mbl

na

int Atom::na = 0

ncpp

Atom_pseudo Atom::ncpp

nw

int Atom::nw = 0

nwl

int Atom::nwl = 0

Rcut

double Atom::Rcut = 0.0

stapos_wf

int Atom::stapos_wf = 0

tau

std::vector<ModuleBase::Vector3<double> > Atom::tau

taud

std::vector<ModuleBase::Vector3<double> > Atom::taud

type

int Atom::type = 0

vel

std::vector<ModuleBase::Vector3<double> > Atom::vel

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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/atom_spec.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/atom_spec.cpp
• /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/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_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_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_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/tmp_mocks.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