#include <symmetry_basic.h>

Inheritance diagram for ModuleSymmetry::Symmetry_Basic:

Collaboration diagram for ModuleSymmetry::Symmetry_Basic:

Public Member Functions
	Symmetry_Basic ()

	~Symmetry_Basic ()

bool	equal (const double &m, const double &n) const

void	check_boundary (double &x) const

double	get_translation_vector (const double &x1, const double &x2) const

void	check_translation (double &x, const double &t) const

double	check_diff (const double &x1, const double &x2) const

void	veccon (double va, double vb, const int num, const ModuleBase::Vector3< double > &aa1, const ModuleBase::Vector3< double > &aa2, const ModuleBase::Vector3< double > &aa3, const ModuleBase::Vector3< double > &bb1, const ModuleBase::Vector3< double > &bb2, const ModuleBase::Vector3< double > &bb3)

void	matrigen (ModuleBase::Matrix3 symgen, const int ngen, ModuleBase::Matrix3 symop, int &nop) const

void	setgroup (ModuleBase::Matrix3 *symop, int &nop, const int &ibrav) const

void	rotate (ModuleBase::Matrix3 &gmatrix, ModuleBase::Vector3< double > &gtrans, int i, int j, int k, const int, const int, const int, int &, int &, int &)

void	test_atom_ordering (double posi, const int natom, int subindex) const

int	subgroup (const int &nrot, const int &ninv, const int &nc2, const int &nc3, const int &nc4, const int &nc6, const int &ns1, const int &ns3, const int &ns4, const int &ns6) const

bool	pointgroup (const int &nrot, int &pgnumber, std::string &pgname, const ModuleBase::Matrix3 *gmatrix, std::ofstream &ofs_running) const

Public Attributes
double	epsilon
	the precision of symmetry operation

double	epsilon_input
	the input value of symmetry_prec, should not be changed

Protected Member Functions
std::string	get_brav_name (const int ibrav) const

void	atom_ordering (double posi, const int natom, int subindex)

void	atom_ordering_new (double posi, const int natom, int subindex) const

Private Member Functions
void	order_atoms (double pos, const int &nat, const int index) const

void	order_y (double *pos, const int &oldpos, const int &newpos)

void	order_z (double *pos, const int &oldpos, const int &newpos)

Constructor & Destructor Documentation

◆ Symmetry_Basic()

ModuleSymmetry::Symmetry_Basic::Symmetry_Basic ( )

inline

◆ ~Symmetry_Basic()

ModuleSymmetry::Symmetry_Basic::~Symmetry_Basic ( )

inline

Member Function Documentation

◆ atom_ordering()

void ModuleSymmetry::Symmetry_Basic::atom_ordering	(	double *	posi,
		const int	natom,
		int *	subindex
	)

protected

◆ atom_ordering_new()

void ModuleSymmetry::Symmetry_Basic::atom_ordering_new	(	double *	posi,
		const int	natom,
		int *	subindex
	)		const

protected

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◆ check_boundary()

void ModuleSymmetry::Symmetry_Basic::check_boundary ( double & x ) const

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◆ check_diff()

double ModuleSymmetry::Symmetry_Basic::check_diff	(	const double &	x1,
		const double &	x2
	)		const

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◆ check_translation()

void ModuleSymmetry::Symmetry_Basic::check_translation	(	double &	x,
		const double &	t
	)		const

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◆ equal()

bool ModuleSymmetry::Symmetry_Basic::equal	(	const double &	m,
		const double &	n
	)		const

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◆ get_brav_name()

std::string ModuleSymmetry::Symmetry_Basic::get_brav_name ( const int ibrav ) const

protected

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◆ get_translation_vector()

double ModuleSymmetry::Symmetry_Basic::get_translation_vector	(	const double &	x1,
		const double &	x2
	)		const

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◆ matrigen()

void ModuleSymmetry::Symmetry_Basic::matrigen	(	ModuleBase::Matrix3 *	symgen,
		const int	ngen,
		ModuleBase::Matrix3 *	symop,
		int &	nop
	)		const

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◆ order_atoms()

void ModuleSymmetry::Symmetry_Basic::order_atoms	(	double *	pos,
		const int &	nat,
		const int *	index
	)		const

private

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◆ order_y()

void ModuleSymmetry::Symmetry_Basic::order_y	(	double *	pos,
		const int &	oldpos,
		const int &	newpos
	)

private

◆ order_z()

void ModuleSymmetry::Symmetry_Basic::order_z	(	double *	pos,
		const int &	oldpos,
		const int &	newpos
	)

private

◆ pointgroup()

bool ModuleSymmetry::Symmetry_Basic::pointgroup	(	const int &	nrot,
		int &	pgnumber,
		std::string &	pgname,
		const ModuleBase::Matrix3 *	gmatrix,
		std::ofstream &	ofs_running
	)		const

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◆ rotate()

void ModuleSymmetry::Symmetry_Basic::rotate	(	ModuleBase::Matrix3 &	gmatrix,
		ModuleBase::Vector3< double > &	gtrans,
		int	i,
		int	j,
		int	k,
		const int	nr1,
		const int	nr2,
		const int	nr3,
		int &	ri,
		int &	rj,
		int &	rk
	)

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◆ setgroup()

void ModuleSymmetry::Symmetry_Basic::setgroup	(	ModuleBase::Matrix3 *	symop,
		int &	nop,
		const int &	ibrav
	)		const

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◆ subgroup()

int ModuleSymmetry::Symmetry_Basic::subgroup	(	const int &	nrot,
		const int &	ninv,
		const int &	nc2,
		const int &	nc3,
		const int &	nc4,
		const int &	nc6,
		const int &	ns1,
		const int &	ns3,
		const int &	ns4,
		const int &	ns6
	)		const

find out the greatest subgrop according to the number of operations of certain type. used to deal with incomplete group due to a subtlesymmetry_prec

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◆ test_atom_ordering()

void ModuleSymmetry::Symmetry_Basic::test_atom_ordering	(	double *	posi,
		const int	natom,
		int *	subindex
	)		const

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◆ veccon()

void ModuleSymmetry::Symmetry_Basic::veccon	(	double *	va,
		double *	vb,
		const int	num,
		const ModuleBase::Vector3< double > &	aa1,
		const ModuleBase::Vector3< double > &	aa2,
		const ModuleBase::Vector3< double > &	aa3,
		const ModuleBase::Vector3< double > &	bb1,
		const ModuleBase::Vector3< double > &	bb2,
		const ModuleBase::Vector3< double > &	bb3
	)

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Member Data Documentation

◆ epsilon

double ModuleSymmetry::Symmetry_Basic::epsilon

the precision of symmetry operation

◆ epsilon_input

double ModuleSymmetry::Symmetry_Basic::epsilon_input

the input value of symmetry_prec, should not be changed

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

/home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/symmetry_basic.h
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/symmetry_basic.cpp

Public Member Functions

Public Attributes

Protected Member Functions

Private Member Functions

Constructor & Destructor Documentation

◆ Symmetry_Basic()

◆ ~Symmetry_Basic()

Member Function Documentation

◆ atom_ordering()

◆ atom_ordering_new()

◆ check_boundary()

◆ check_diff()

◆ check_translation()

◆ equal()

◆ get_brav_name()

◆ get_translation_vector()

◆ matrigen()

◆ order_atoms()

◆ order_y()

◆ order_z()

◆ pointgroup()

◆ rotate()

◆ setgroup()

◆ subgroup()

◆ test_atom_ordering()

◆ veccon()

Member Data Documentation

◆ epsilon

◆ epsilon_input