Grid_BigCell Class Reference

#include <grid_bigcell.h>

Inheritance diagram for Grid_BigCell:

Collaboration diagram for Grid_BigCell:

Public Member Functions
	Grid_BigCell ()
	~Grid_BigCell ()
Grid_BigCell &	operator= (Grid_BigCell &&rhs)=default
	move operator for the next ESolver to directly use its infomation
Public Member Functions inherited from Grid_MeshCell
	Grid_MeshCell ()
	~Grid_MeshCell ()
Public Member Functions inherited from Grid_MeshK
	Grid_MeshK ()
	~Grid_MeshK ()
int	cal_Rindex (const int &u1, const int &u2, const int &u3) const
ModuleBase::Vector3< int >	get_ucell_coords (const int &Rindex) const
Grid_MeshK &	operator= (Grid_MeshK &&rhs)=default
	move operator for the next ESolver to directly use its infomation

Public Attributes
int	nat =0
std::vector< std::vector< double > >	tau_in_bigcell
Public Attributes inherited from Grid_MeshCell
int	ncx
int	ncy
int	ncz
int	ncxyz
int	bx =1
int	by =1
int	bz =1
int	bxyz =1
int	nbx
int	nby
int	nbz
int	nbxyz
int	nbxx
int	nbzp_start
int	nbzp
std::vector< std::vector< double > >	meshcell_pos

Protected Member Functions
void	grid_expansion_index (bool f2normal, int *target) const
void	init_big_latvec (const UnitCell &ucell)
void	init_tau_in_bigcell (const UnitCell &ucell)
void	init_grid_expansion (const UnitCell &ucell, double *rcut)
Protected Member Functions inherited from Grid_MeshCell
Grid_MeshCell &	operator= (Grid_MeshCell &&rhs)=default
	move operator for the next ESolver to directly use its infomation
void	set_grid_dim (const int &ncx_in, const int &ncy_in, const int &ncz_in, const int &bx_in, const int &by_in, const int &bz_in, const int &nbx_in, const int &nby_in, const int &nbz_in, const int &nbxx_in, const int &nbzp_start_in, const int &nbzp_in)
void	init_latvec (const UnitCell &ucell)
void	init_meshcell_pos ()
Protected Member Functions inherited from Grid_MeshK
void	cal_extended_cell (const int &dxe, const int &dye, const int &dze, const int &nbx, const int &nby, const int &nbz)

Protected Attributes
double	orbital_rmax
int	dxe
int	dye
int	dze
int	nxe
int	nye
int	nze
int	nxyze
std::vector< int >	index_atom
std::vector< double >	bigcell_vec1
std::vector< double >	bigcell_vec2
std::vector< double >	bigcell_vec3
ModuleBase::Matrix3	bigcell_latvec0
ModuleBase::Matrix3	bigcell_GT
Protected Attributes inherited from Grid_MeshCell
std::vector< double >	meshcell_vec1
std::vector< double >	meshcell_vec2
std::vector< double >	meshcell_vec3

Constructor & Destructor Documentation

Grid_BigCell()

Grid_BigCell::Grid_BigCell

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~Grid_BigCell()

Grid_BigCell::~Grid_BigCell

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Member Function Documentation

grid_expansion_index()

void Grid_BigCell::grid_expansion_index ( bool  f2normal, int *  target  ) const

protected

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init_big_latvec()

void Grid_BigCell::init_big_latvec ( const UnitCell &  ucell )

protected

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init_grid_expansion()

void Grid_BigCell::init_grid_expansion ( const UnitCell &  ucell, double *  rcut  )

protected

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init_tau_in_bigcell()

void Grid_BigCell::init_tau_in_bigcell ( const UnitCell &  ucell )

protected

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operator=()

Grid_BigCell & Grid_BigCell::operator= ( Grid_BigCell &&  rhs )

default

move operator for the next ESolver to directly use its infomation

Member Data Documentation

bigcell_GT

ModuleBase::Matrix3 Grid_BigCell::bigcell_GT

protected

bigcell_latvec0

ModuleBase::Matrix3 Grid_BigCell::bigcell_latvec0

protected

bigcell_vec1

std::vector<double> Grid_BigCell::bigcell_vec1

protected

bigcell_vec2

std::vector<double> Grid_BigCell::bigcell_vec2

protected

bigcell_vec3

std::vector<double> Grid_BigCell::bigcell_vec3

protected

dxe

int Grid_BigCell::dxe

protected

dye

int Grid_BigCell::dye

protected

dze

int Grid_BigCell::dze

protected

index_atom

std::vector<int> Grid_BigCell::index_atom

protected

nat

int Grid_BigCell::nat =0

nxe

int Grid_BigCell::nxe

protected

nxyze

int Grid_BigCell::nxyze

protected

nye

int Grid_BigCell::nye

protected

nze

int Grid_BigCell::nze

protected

orbital_rmax

double Grid_BigCell::orbital_rmax

protected

tau_in_bigcell

std::vector<std::vector<double> > Grid_BigCell::tau_in_bigcell

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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_gint/grid_bigcell.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/grid_bigcell.cpp