#include <irreducible_sector.h>

Collaboration diagram for ModuleSymmetry::Irreducible_Sector:

Classes
struct	ap_less_func

struct	apR_less_func

struct	len_less_func

Public Member Functions
void	find_irreducible_sector (const Symmetry &symm, const Atom *atoms, const Statistics &st, const std::vector< TC > &Rs, const TC &period, const Lattice &lat)
	The main function to find irreducible sector: {abR}.

const std::map< Tap, std::set< TC > > &	get_irreducible_sector () const

TCdouble	get_return_lattice (const Symmetry &symm, const ModuleBase::Matrix3 &gmatd, const TCdouble gtransd, const TCdouble &posd_a1, const TCdouble &posd_a2) const

TCdouble	get_return_lattice (const int iat, const int isym) const

Protected Member Functions
void	cal_return_lattice_all (const Symmetry &symm, const Atom *atoms, const Statistics &st)

TC	rotate_R (const Symmetry &symm, const int isym, const int iat1, const int iat2, const TC &R, const char gauge='R') const
	The sub functions to find irreducible sector: {abR}.

TapR	rotate_apR_by_formula (const Symmetry &symm, const int isym, const TapR &iapR, const char gauge='R') const

TCdouble	get_aRb_direct (const Atom *atoms, const Statistics &st, const int iat1, const int iat2, const TC &R, const char gauge='R') const
	gauge='L': tau_a + R - tau_b; gauge='R': tau_a - tau_b - R (direct)

TCdouble	get_aRb_direct (const Atom *atoms, const Statistics &st, const int iat1, const int iat2, const TCdouble &R, const char gauge='R') const

ModuleBase::Matrix3	direct_to_cartesian (const ModuleBase::Matrix3 &d, const ModuleBase::Matrix3 &latvec) const

void	output_full_map_to_irreducible_sector (const int nat)

void	output_sector_star ()

void	write_irreducible_sector ()

void	gen_symmetry_BvK (const Symmetry &symm, const Atom *atoms, const Lattice &lat, const Statistics &st, const TC bvk_period)
	The sub functions judge special symmetry.

Protected Attributes
std::map< Tap, std::set< TC > >	irreducible_sector_
	whether in 2D plain or not for each symmetry operation

std::map< TapR, std::pair< int, TapR >, apR_less_func >	full_map_to_irreducible_sector_

std::map< TapR, std::map< int, TapR > >	sector_stars_

std::vector< std::vector< TCdouble > >	return_lattice_
	the direct lattice vector of {R\|t}\tau-\tau' for each atoms and each symmetry operation. [natom][nsym]

std::vector< int >	invmap_

std::vector< int >	isymbvk_to_isym_
	symmetry info for BvK supercell

int	bvk_nsym_

Friends
class	Symmetry_rotation

Member Function Documentation

◆ cal_return_lattice_all()

void ModuleSymmetry::Irreducible_Sector::cal_return_lattice_all	(	const Symmetry &	symm,
		const Atom *	atoms,
		const Statistics &	st
	)

protected

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◆ direct_to_cartesian()

ModuleBase::Matrix3 ModuleSymmetry::Irreducible_Sector::direct_to_cartesian	(	const ModuleBase::Matrix3 &	d,
		const ModuleBase::Matrix3 &	latvec
	)		const

protected

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◆ find_irreducible_sector()

void ModuleSymmetry::Irreducible_Sector::find_irreducible_sector	(	const Symmetry &	symm,
		const Atom *	atoms,
		const Statistics &	st,
		const std::vector< TC > &	Rs,
		const TC &	period,
		const Lattice &	lat
	)

The main function to find irreducible sector: {abR}.

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◆ gen_symmetry_BvK()

void ModuleSymmetry::Irreducible_Sector::gen_symmetry_BvK	(	const Symmetry &	symm,
		const Atom *	atoms,
		const Lattice &	lat,
		const Statistics &	st,
		const TC	bvk_period
	)

protected

The sub functions judge special symmetry.

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◆ get_aRb_direct() [1/2]

TCdouble ModuleSymmetry::Irreducible_Sector::get_aRb_direct	(	const Atom *	atoms,
		const Statistics &	st,
		const int	iat1,
		const int	iat2,
		const TC &	R,
		const char	gauge = `'R'`
	)		const

protected

gauge='L': tau_a + R - tau_b; gauge='R': tau_a - tau_b - R (direct)

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◆ get_aRb_direct() [2/2]

TCdouble ModuleSymmetry::Irreducible_Sector::get_aRb_direct	(	const Atom *	atoms,
		const Statistics &	st,
		const int	iat1,
		const int	iat2,
		const TCdouble &	R,
		const char	gauge = `'R'`
	)		const

protected

◆ get_irreducible_sector()

const std::map< Tap, std::set< TC > > & ModuleSymmetry::Irreducible_Sector::get_irreducible_sector ( ) const

inline

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◆ get_return_lattice() [1/2]

TCdouble ModuleSymmetry::Irreducible_Sector::get_return_lattice	(	const int	iat,
		const int	isym
	)		const

inline

◆ get_return_lattice() [2/2]

TCdouble ModuleSymmetry::Irreducible_Sector::get_return_lattice	(	const Symmetry &	symm,
		const ModuleBase::Matrix3 &	gmatd,
		const TCdouble	gtransd,
		const TCdouble &	posd_a1,
		const TCdouble &	posd_a2
	)		const

Perfoming {R|t} to atom position r in the R=0 lattice, we get Rr+t, which may get out of R=0 lattice, whose image in R=0 lattice is r'=Rr+t-O. This function is to get O for each atom and each symmetry operation. the range of direct position is [-0.5, 0.5).

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◆ output_full_map_to_irreducible_sector()

void ModuleSymmetry::Irreducible_Sector::output_full_map_to_irreducible_sector ( const int nat )

protected

◆ output_sector_star()

void ModuleSymmetry::Irreducible_Sector::output_sector_star ( )

protected

◆ rotate_apR_by_formula()

TapR ModuleSymmetry::Irreducible_Sector::rotate_apR_by_formula	(	const Symmetry &	symm,
		const int	isym,
		const TapR &	iapR,
		const char	gauge = `'R'`
	)		const

protected

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◆ rotate_R()

TC ModuleSymmetry::Irreducible_Sector::rotate_R	(	const Symmetry &	symm,
		const int	isym,
		const int	iat1,
		const int	iat2,
		const TC &	R,
		const char	gauge = `'R'`
	)		const

protected

The sub functions to find irreducible sector: {abR}.

gauge='L' means H(R)=<R|H|0>; gauge='R' means H(R)=<0|H|R> gauge='L': R'=R+O_1-O_2; gauge='R': R'=R+O_2-O_1

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◆ write_irreducible_sector()

void ModuleSymmetry::Irreducible_Sector::write_irreducible_sector ( )

protected

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Friends And Related Symbol Documentation

◆ Symmetry_rotation

friend class Symmetry_rotation

friend

Member Data Documentation

◆ bvk_nsym_

int ModuleSymmetry::Irreducible_Sector::bvk_nsym_

protected

◆ full_map_to_irreducible_sector_

std::map<TapR, std::pair<int, TapR>, apR_less_func> ModuleSymmetry::Irreducible_Sector::full_map_to_irreducible_sector_

protected

◆ invmap_

std::vector<int> ModuleSymmetry::Irreducible_Sector::invmap_

protected

◆ irreducible_sector_

std::map<Tap, std::set<TC> > ModuleSymmetry::Irreducible_Sector::irreducible_sector_

protected

whether in 2D plain or not for each symmetry operation

irreducible atom pairs: [n_iap][(isym, ap=(iat1, iat2))] The index range of the orbital matrix to be calculated: irreducible R in irreducible atom pairs

◆ isymbvk_to_isym_

std::vector<int> ModuleSymmetry::Irreducible_Sector::isymbvk_to_isym_

protected

symmetry info for BvK supercell

◆ return_lattice_

std::vector<std::vector<TCdouble> > ModuleSymmetry::Irreducible_Sector::return_lattice_

protected

the direct lattice vector of {R|t}\tau-\tau' for each atoms and each symmetry operation. [natom][nsym]

◆ sector_stars_

std::map<TapR, std::map<int, TapR> > ModuleSymmetry::Irreducible_Sector::sector_stars_

protected

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/module_exx_symmetry/irreducible_sector.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/module_exx_symmetry/irreducible_sector.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/module_exx_symmetry/irreducible_sector_bvk.cpp

Classes

Public Member Functions

Protected Member Functions

Protected Attributes

Friends

Member Function Documentation

◆ cal_return_lattice_all()

◆ direct_to_cartesian()

◆ find_irreducible_sector()

◆ gen_symmetry_BvK()

◆ get_aRb_direct() [1/2]

◆ get_aRb_direct() [2/2]

◆ get_irreducible_sector()

◆ get_return_lattice() [1/2]

◆ get_return_lattice() [2/2]

◆ output_full_map_to_irreducible_sector()

◆ output_sector_star()

◆ rotate_apR_by_formula()

◆ rotate_R()

◆ write_irreducible_sector()

Friends And Related Symbol Documentation

◆ Symmetry_rotation

Member Data Documentation

◆ bvk_nsym_

◆ full_map_to_irreducible_sector_

◆ invmap_

◆ irreducible_sector_

◆ isymbvk_to_isym_

◆ return_lattice_

◆ sector_stars_