#include <grid_technique.h>

Inheritance diagram for Grid_Technique:

Collaboration diagram for Grid_Technique:

Public Member Functions
	Grid_Technique ()

	~Grid_Technique ()

Grid_Technique &	operator= (Grid_Technique &&rhs)=default
	move operator for the next ESolver to directly use its infomation

bool	get_init_malloced () const

void	set_pbc_grid (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, const int &ny, const int &nplane, const int &startz_current, const UnitCell &ucell, const Grid_Driver &gd, const double &dr_uniform, const std::vector< double > &rcuts, const std::vector< std::vector< double > > &psi_u, const std::vector< std::vector< double > > &dpsi_u, const std::vector< std::vector< double > > &d2psi_u, const int &num_stream)

const std::vector< int > *	get_ijr_info () const

int	cal_RindexAtom (const int &u1, const int &u2, const int &u3, const int &iat2) const

int	find_offset (const int id1, const int id2, const int iat1, const int iat2) const

Public Member Functions inherited from Grid_MeshBall
	Grid_MeshBall ()

	~Grid_MeshBall ()

Grid_MeshBall &	operator= (Grid_MeshBall &&rhs)=default
	move operator for the next ESolver to directly use its infomation

Public Member Functions inherited from Grid_BigCell
	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
std::vector< int >	how_many_atoms

int	max_atom =0

int	total_atoms_on_grid =0

std::vector< int >	start_ind

std::vector< int >	bcell_start

std::vector< int >	which_atom

std::vector< int >	which_bigcell

std::vector< int >	which_unitcell

int	lnat =0

int	lgd =0

std::vector< bool >	in_this_processor

std::vector< int >	trace_iat

std::vector< int >	trace_lo

int	nnrg = 0

const UnitCell *	ucell =nullptr

const LCAO_Orbitals *	orb =nullptr

int	nwmax =0

int	nr_max =0

int	ntype =0

double	dr_uniform ={0.0}

std::vector< double >	rcuts

std::vector< std::vector< double > >	psi_u

std::vector< std::vector< double > >	dpsi_u

std::vector< std::vector< double > >	d2psi_u

bool	init_malloced =false

Public Attributes inherited from Grid_MeshBall
std::vector< std::vector< double > >	meshball_positions

Public Attributes inherited from Grid_BigCell
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

Private Member Functions
void	cal_max_box_index ()

void	init_atoms_on_grid (const int &ny, const int &nplane, const UnitCell &ucell)

void	init_atoms_on_grid2 (const int *index2normal, const UnitCell &ucell)

void	init_ijr_and_nnrg (const UnitCell &ucell, const Grid_Driver &gd)

void	cal_grid_integration_index ()

void	cal_trace_lo (const UnitCell &ucell)

void	check_bigcell (int ind_bigcell, char bigcell_on_processor)

void	get_startind (const int &ny, const int &nplane)

Private Attributes
std::vector< int >	ijr_info

Additional Inherited Members
Protected Member Functions inherited from Grid_MeshBall
void	init_meshball (void)

Protected Member Functions inherited from Grid_BigCell
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 inherited from Grid_MeshBall
int	meshball_ncells =0

std::vector< int >	index_ball

Protected Attributes inherited from Grid_BigCell
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_Technique()

Grid_Technique::Grid_Technique ( )

◆ ~Grid_Technique()

Grid_Technique::~Grid_Technique ( )

Member Function Documentation

◆ cal_grid_integration_index()

void Grid_Technique::cal_grid_integration_index ( )

private

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◆ cal_max_box_index()

void Grid_Technique::cal_max_box_index ( )

private

◆ cal_RindexAtom()

int Grid_Technique::cal_RindexAtom	(	const int &	u1,
		const int &	u2,
		const int &	u3,
		const int &	iat2
	)		const

number of elements(basis-pairs) in this processon on all adjacent atoms-pairs(Grid division)

◆ cal_trace_lo()

void Grid_Technique::cal_trace_lo ( const UnitCell & ucell )

private

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◆ check_bigcell()

void Grid_Technique::check_bigcell	(	int *	ind_bigcell,
		char *	bigcell_on_processor
	)

private

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◆ find_offset()

int Grid_Technique::find_offset	(	const int	id1,
		const int	id2,
		const int	iat1,
		const int	iat2
	)		const

◆ get_ijr_info()

const std::vector< int > * Grid_Technique::get_ijr_info ( ) const

inline

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◆ get_init_malloced()

bool Grid_Technique::get_init_malloced ( ) const

inline

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◆ get_startind()

void Grid_Technique::get_startind	(	const int &	ny,
		const int &	nplane
	)

private

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◆ init_atoms_on_grid()

void Grid_Technique::init_atoms_on_grid	(	const int &	ny,
		const int &	nplane,
		const UnitCell &	ucell
	)

private

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◆ init_atoms_on_grid2()

void Grid_Technique::init_atoms_on_grid2	(	const int *	index2normal,
		const UnitCell &	ucell
	)

private

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◆ init_ijr_and_nnrg()

void Grid_Technique::init_ijr_and_nnrg	(	const UnitCell &	ucell,
		const Grid_Driver &	gd
	)

private

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◆ operator=()

Grid_Technique & Grid_Technique::operator= ( Grid_Technique && rhs )

default

move operator for the next ESolver to directly use its infomation

◆ set_pbc_grid()

void Grid_Technique::set_pbc_grid	(	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,
		const int &	ny,
		const int &	nplane,
		const int &	startz_current,
		const UnitCell &	ucell,
		const Grid_Driver &	gd,
		const double &	dr_uniform,
		const std::vector< double > &	rcuts,
		const std::vector< std::vector< double > > &	psi_u,
		const std::vector< std::vector< double > > &	dpsi_u,
		const std::vector< std::vector< double > > &	d2psi_u,
		const int &	num_stream
	)

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Member Data Documentation

◆ bcell_start

std::vector<int> Grid_Technique::bcell_start

◆ d2psi_u

std::vector<std::vector<double> > Grid_Technique::d2psi_u

◆ dpsi_u

std::vector<std::vector<double> > Grid_Technique::dpsi_u

◆ dr_uniform

double Grid_Technique::dr_uniform ={0.0}

◆ how_many_atoms

std::vector<int> Grid_Technique::how_many_atoms

◆ ijr_info

std::vector<int> Grid_Technique::ijr_info

private

◆ in_this_processor

std::vector<bool> Grid_Technique::in_this_processor

◆ init_malloced

bool Grid_Technique::init_malloced =false

◆ lgd

int Grid_Technique::lgd =0

◆ lnat

int Grid_Technique::lnat =0

◆ max_atom

int Grid_Technique::max_atom =0

◆ nnrg

int Grid_Technique::nnrg = 0

◆ nr_max

int Grid_Technique::nr_max =0

◆ ntype

int Grid_Technique::ntype =0

◆ nwmax

int Grid_Technique::nwmax =0

◆ orb

const LCAO_Orbitals* Grid_Technique::orb =nullptr

◆ psi_u

std::vector<std::vector<double> > Grid_Technique::psi_u

◆ rcuts

std::vector<double> Grid_Technique::rcuts

◆ start_ind

std::vector<int> Grid_Technique::start_ind

◆ total_atoms_on_grid

int Grid_Technique::total_atoms_on_grid =0

◆ trace_iat

std::vector<int> Grid_Technique::trace_iat

◆ trace_lo

std::vector<int> Grid_Technique::trace_lo

◆ ucell

const UnitCell* Grid_Technique::ucell =nullptr

◆ which_atom

std::vector<int> Grid_Technique::which_atom

◆ which_bigcell

std::vector<int> Grid_Technique::which_bigcell

◆ which_unitcell

std::vector<int> Grid_Technique::which_unitcell

The documentation for this class was generated from the following files:

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/grid_technique.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/grid_technique.cpp

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ Grid_Technique()

◆ ~Grid_Technique()

Member Function Documentation

◆ cal_grid_integration_index()

◆ cal_max_box_index()

◆ cal_RindexAtom()

◆ cal_trace_lo()

◆ check_bigcell()

◆ find_offset()

◆ get_ijr_info()

◆ get_init_malloced()

◆ get_startind()

◆ init_atoms_on_grid()

◆ init_atoms_on_grid2()

◆ init_ijr_and_nnrg()

◆ operator=()

◆ set_pbc_grid()

Member Data Documentation

◆ bcell_start

◆ d2psi_u

◆ dpsi_u

◆ dr_uniform

◆ how_many_atoms

◆ ijr_info

◆ in_this_processor

◆ init_malloced

◆ lgd

◆ lnat

◆ max_atom

◆ nnrg

◆ nr_max

◆ ntype

◆ nwmax

◆ orb

◆ psi_u

◆ rcuts

◆ start_ind

◆ total_atoms_on_grid

◆ trace_iat

◆ trace_lo

◆ ucell

◆ which_atom

◆ which_bigcell

◆ which_unitcell