ModuleSymmetry::Symmetry Class Reference

#include <symmetry.h>

Inheritance diagram for ModuleSymmetry::Symmetry:

Collaboration diagram for ModuleSymmetry::Symmetry:

Public Member Functions
	Symmetry ()
	~Symmetry ()
void	analy_sys (const Lattice &lat, const Statistics &st, Atom *atoms, std::ofstream &ofs_running)
	analyze the symmetry of the system
int	standard_lat (ModuleBase::Vector3< double > &a, ModuleBase::Vector3< double > &b, ModuleBase::Vector3< double > &c, double *celconst) const
void	lattice_type (ModuleBase::Vector3< double > &v1, ModuleBase::Vector3< double > &v2, ModuleBase::Vector3< double > &v3, ModuleBase::Vector3< double > &v01, ModuleBase::Vector3< double > &v02, ModuleBase::Vector3< double > &v03, double *cel_const, double *pre_const, int &real_brav, std::string &bravname, const Atom *atoms, bool convert_atoms, double *newpos=nullptr) const
void	getgroup (int &nrot, int &nrotk, std::ofstream &ofs_running, const int &nop, const ModuleBase::Matrix3 *symop, ModuleBase::Matrix3 *gmatrix, ModuleBase::Vector3< double > *gtrans, double *pos, double *rotpos, int *index, const int ntype, const int itmin_type, const int itmin_start, int *istart, int *na) const
bool	checksym (const ModuleBase::Matrix3 &s, ModuleBase::Vector3< double > &gtrans, double *pos, double *rotpos, int *index, const int itmin_type, const int ntype, const int itmin_start, int *istart, int *na) const
void	pricell (double *pos, const Atom *atoms)
	primitive cell analysis
void	rho_symmetry (double *rho, const int &nr1, const int &nr2, const int &nr3)
void	rhog_symmetry (std::complex< double > *rhogtot, int *ixyz2ipw, const int &nx, const int &ny, const int &nz, const int &fftnx, const int &fftny, const int &fftnz)
void	symmetrize_vec3_nat (double *v) const
	symmetrize a vector3 with nat elements, which can be forces or variation of atom positions in relax
void	symmetrize_mat3 (ModuleBase::matrix &sigma, const Lattice &lat) const
	symmetrize a 3*3 tensor, which can be stress or variation of unitcell in cell-relax
void	gmatrix_convert (const ModuleBase::Matrix3 *sa, ModuleBase::Matrix3 *sb, const int n, const ModuleBase::Matrix3 &a, const ModuleBase::Matrix3 &b) const
void	gmatrix_convert_int (const ModuleBase::Matrix3 *sa, ModuleBase::Matrix3 *sb, const int n, const ModuleBase::Matrix3 &a, const ModuleBase::Matrix3 &b) const
void	gtrans_convert (const ModuleBase::Vector3< double > *va, ModuleBase::Vector3< double > *vb, const int n, const ModuleBase::Matrix3 &a, const ModuleBase::Matrix3 &b) const
void	gmatrix_invmap (const ModuleBase::Matrix3 *s, const int n, int *invmap) const
void	hermite_normal_form (const ModuleBase::Matrix3 &s, ModuleBase::Matrix3 &H, ModuleBase::Matrix3 &b) const
int	get_rotated_atom (int isym, int iat) const
Public Member Functions inherited from ModuleSymmetry::Symmetry_Basic
	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
ModuleBase::Vector3< double >	s1
ModuleBase::Vector3< double >	s2
ModuleBase::Vector3< double >	s3
ModuleBase::Vector3< double >	a1
ModuleBase::Vector3< double >	a2
ModuleBase::Vector3< double >	a3
ModuleBase::Vector3< double >	p1
ModuleBase::Vector3< double >	p2
ModuleBase::Vector3< double >	p3
int	ntype =0
int	nat =0
int *	na =nullptr
int *	istart =nullptr
int	itmin_type =0
int	itmin_start =0
double *	newpos =nullptr
double *	rotpos =nullptr
std::vector< ModuleBase::Vector3< double > >	ptrans
int	ncell =1
int *	index =nullptr
double	cel_const [6] ={0.0}
double	pcel_const [6] ={0.0}
double	pre_const [6] ={0.0}
bool	symflag_fft [48] ={false}
int	sym_test =0
int	pbrav =0
int	real_brav =0
std::string	ilattname
std::string	plattname
ModuleBase::Matrix3	gmatrix [48]
ModuleBase::Matrix3	kgmatrix [48]
ModuleBase::Vector3< double >	gtrans [48]
ModuleBase::Matrix3	symop [48]
int	nop =0
int	nrot =0
int	nrotk = -1
int	max_nrotk = -1
	record the maximum number of symmetry operations during cell-relax
int	pgnumber =0
int	spgnumber =0
std::string	pgname
std::string	spgname
ModuleBase::Matrix3	optlat
ModuleBase::Matrix3	plat
bool	all_mbl = true
	whether all the atoms are movable in all the directions
Public Attributes inherited from ModuleSymmetry::Symmetry_Basic
double	epsilon
	the precision of symmetry operation
double	epsilon_input
	the input value of symmetry_prec, should not be changed

Static Public Attributes
static int	symm_flag = 0
static bool	symm_autoclose = false
static bool	pricell_loop = true
	whether to loop primitive cell in rhog_symmetry, Only for AFM

Private Member Functions
void	set_atom_map (const Atom *atoms)
	set atom map for each symmetry operation
bool	is_all_movable (const Atom *atoms, const Statistics &st) const
	check if all the atoms are movable delta_pos symmetrization in relax is only meaningful when all the atoms are movable in all the directions.
void	get_shortest_latvec (ModuleBase::Vector3< double > &a1, ModuleBase::Vector3< double > &a2, ModuleBase::Vector3< double > &a3) const
void	get_optlat (ModuleBase::Vector3< double > &v1, ModuleBase::Vector3< double > &v2, ModuleBase::Vector3< double > &v3, ModuleBase::Vector3< double > &w1, ModuleBase::Vector3< double > &w2, ModuleBase::Vector3< double > &w3, int &real_brav, double *cel_const, double *tmp_const) const
bool	magmom_same_check (const Atom *atoms) const
void	analyze_magnetic_group (const Atom *atoms, const Statistics &st, int &nrot_out, int &nrotk_out)

Private Attributes
std::vector< std::vector< int > >	isym_rotiat_
	atom-map for each symmetry operation: isym_rotiat[isym][iat]=rotiat

Additional Inherited Members
Protected Member Functions inherited from ModuleSymmetry::Symmetry_Basic
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

Constructor & Destructor Documentation

Symmetry()

ModuleSymmetry::Symmetry::Symmetry ( )

inline

~Symmetry()

ModuleSymmetry::Symmetry::~Symmetry ( )

inline

Member Function Documentation

analy_sys()

void Symmetry::analy_sys	(	const Lattice &	lat,
		const Statistics &	st,
		Atom *	atoms,
		std::ofstream &	ofs_running
	)

analyze the symmetry of the system

Parameters

lat	structure of lattice
st
atoms	all atoms
ofs_running	get the symmetry information of the system, gmatries (rotation 3*3 matrixs), gtrans (transfer a collections vector3), etc.

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analyze_magnetic_group()

void Symmetry::analyze_magnetic_group ( const Atom *  atoms, const Statistics &  st, int &  nrot_out, int &  nrotk_out  )

private

Analyze magnetic group without time-reversal symmetry (because currently the charge density symmetrization does not support it) Method: treat atoms with different magmom as atoms of different type

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checksym()

bool Symmetry::checksym	(	const ModuleBase::Matrix3 &	s,
		ModuleBase::Vector3< double > &	gtrans,
		double *	pos,
		double *	rotpos,
		int *	index,
		const int	itmin_type,
		const int	ntype,
		const int	itmin_start,
		int *	istart,
		int *	na
	)		const

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get_optlat()

void ModuleSymmetry::Symmetry::get_optlat ( ModuleBase::Vector3< double > &  v1, ModuleBase::Vector3< double > &  v2, ModuleBase::Vector3< double > &  v3, ModuleBase::Vector3< double > &  w1, ModuleBase::Vector3< double > &  w2, ModuleBase::Vector3< double > &  w3, int &  real_brav, double *  cel_const, double *  tmp_const  ) const

private

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get_rotated_atom()

int ModuleSymmetry::Symmetry::get_rotated_atom ( int  isym, int  iat  ) const

inline

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get_shortest_latvec()

void ModuleSymmetry::Symmetry::get_shortest_latvec ( ModuleBase::Vector3< double > &  a1, ModuleBase::Vector3< double > &  a2, ModuleBase::Vector3< double > &  a3  ) const

private

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getgroup()

void Symmetry::getgroup	(	int &	nrot,
		int &	nrotk,
		std::ofstream &	ofs_running,
		const int &	nop,
		const ModuleBase::Matrix3 *	symop,
		ModuleBase::Matrix3 *	gmatrix,
		ModuleBase::Vector3< double > *	gtrans,
		double *	pos,
		double *	rotpos,
		int *	index,
		const int	ntype,
		const int	itmin_type,
		const int	itmin_start,
		int *	istart,
		int *	na
	)		const

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gmatrix_convert()

void ModuleSymmetry::Symmetry::gmatrix_convert	(	const ModuleBase::Matrix3 *	sa,
		ModuleBase::Matrix3 *	sb,
		const int	n,
		const ModuleBase::Matrix3 &	a,
		const ModuleBase::Matrix3 &	b
	)		const

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gmatrix_convert_int()

void ModuleSymmetry::Symmetry::gmatrix_convert_int	(	const ModuleBase::Matrix3 *	sa,
		ModuleBase::Matrix3 *	sb,
		const int	n,
		const ModuleBase::Matrix3 &	a,
		const ModuleBase::Matrix3 &	b
	)		const

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gmatrix_invmap()

void ModuleSymmetry::Symmetry::gmatrix_invmap	(	const ModuleBase::Matrix3 *	s,
		const int	n,
		int *	invmap
	)		const

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gtrans_convert()

void ModuleSymmetry::Symmetry::gtrans_convert	(	const ModuleBase::Vector3< double > *	va,
		ModuleBase::Vector3< double > *	vb,
		const int	n,
		const ModuleBase::Matrix3 &	a,
		const ModuleBase::Matrix3 &	b
	)		const

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hermite_normal_form()

void Symmetry::hermite_normal_form	(	const ModuleBase::Matrix3 &	s,
		ModuleBase::Matrix3 &	H,
		ModuleBase::Matrix3 &	b
	)		const

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is_all_movable()

bool ModuleSymmetry::Symmetry::is_all_movable ( const Atom *  atoms, const Statistics &  st  ) const

private

check if all the atoms are movable delta_pos symmetrization in relax is only meaningful when all the atoms are movable in all the directions.

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lattice_type()

void Symmetry::lattice_type	(	ModuleBase::Vector3< double > &	v1,
		ModuleBase::Vector3< double > &	v2,
		ModuleBase::Vector3< double > &	v3,
		ModuleBase::Vector3< double > &	v01,
		ModuleBase::Vector3< double > &	v02,
		ModuleBase::Vector3< double > &	v03,
		double *	cel_const,
		double *	pre_const,
		int &	real_brav,
		std::string &	bravname,
		const Atom *	atoms,
		bool	convert_atoms,
		double *	newpos = nullptr
	)		const

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magmom_same_check()

bool Symmetry::magmom_same_check ( const Atom *  atoms ) const

private

Loop the magmom of each atoms in its type when NSPIN>1. If not all the same, primitive cells should not be looped in rhog_symmetry.

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pricell()

void Symmetry::pricell	(	double *	pos,
		const Atom *	atoms
	)

primitive cell analysis

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rho_symmetry()

void Symmetry::rho_symmetry	(	double *	rho,
		const int &	nr1,
		const int &	nr2,
		const int &	nr3
	)

---

Symmetrize the charge density, the forces, and the stress

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rhog_symmetry()

void Symmetry::rhog_symmetry	(	std::complex< double > *	rhogtot,
		int *	ixyz2ipw,
		const int &	nx,
		const int &	ny,
		const int &	nz,
		const int &	fftnx,
		const int &	fftny,
		const int &	fftnz
	)

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set_atom_map()

void ModuleSymmetry::Symmetry::set_atom_map ( const Atom *  atoms )

private

set atom map for each symmetry operation

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standard_lat()

int Symmetry::standard_lat	(	ModuleBase::Vector3< double > &	a,
		ModuleBase::Vector3< double > &	b,
		ModuleBase::Vector3< double > &	c,
		double *	celconst
	)		const

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symmetrize_mat3()

void ModuleSymmetry::Symmetry::symmetrize_mat3	(	ModuleBase::matrix &	sigma,
		const Lattice &	lat
	)		const

symmetrize a 3*3 tensor, which can be stress or variation of unitcell in cell-relax

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symmetrize_vec3_nat()

void ModuleSymmetry::Symmetry::symmetrize_vec3_nat

(

double *

v

)

const

symmetrize a vector3 with nat elements, which can be forces or variation of atom positions in relax

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Member Data Documentation

a1

ModuleBase::Vector3<double> ModuleSymmetry::Symmetry::a1

a2

ModuleBase::Vector3<double> ModuleSymmetry::Symmetry::a2

a3

ModuleBase::Vector3<double> ModuleSymmetry::Symmetry::a3

all_mbl

bool ModuleSymmetry::Symmetry::all_mbl = true

whether all the atoms are movable in all the directions

cel_const

double ModuleSymmetry::Symmetry::cel_const[6] ={0.0}

gmatrix

ModuleBase::Matrix3 ModuleSymmetry::Symmetry::gmatrix[48]

gtrans

ModuleBase::Vector3<double> ModuleSymmetry::Symmetry::gtrans[48]

ilattname

std::string ModuleSymmetry::Symmetry::ilattname

index

int* ModuleSymmetry::Symmetry::index =nullptr

istart

int* ModuleSymmetry::Symmetry::istart =nullptr

isym_rotiat_

std::vector<std::vector<int> > ModuleSymmetry::Symmetry::isym_rotiat_

private

atom-map for each symmetry operation: isym_rotiat[isym][iat]=rotiat

itmin_start

int ModuleSymmetry::Symmetry::itmin_start =0

itmin_type

int ModuleSymmetry::Symmetry::itmin_type =0

kgmatrix

ModuleBase::Matrix3 ModuleSymmetry::Symmetry::kgmatrix[48]

max_nrotk

int ModuleSymmetry::Symmetry::max_nrotk = -1

record the maximum number of symmetry operations during cell-relax

na

int* ModuleSymmetry::Symmetry::na =nullptr

nat

int ModuleSymmetry::Symmetry::nat =0

ncell

int ModuleSymmetry::Symmetry::ncell =1

newpos

double* ModuleSymmetry::Symmetry::newpos =nullptr

nop

int ModuleSymmetry::Symmetry::nop =0

nrot

int ModuleSymmetry::Symmetry::nrot =0

nrotk

int ModuleSymmetry::Symmetry::nrotk = -1

ntype

int ModuleSymmetry::Symmetry::ntype =0

optlat

ModuleBase::Matrix3 ModuleSymmetry::Symmetry::optlat

p1

ModuleBase::Vector3<double> ModuleSymmetry::Symmetry::p1

p2

ModuleBase::Vector3<double> ModuleSymmetry::Symmetry::p2

p3

ModuleBase::Vector3<double> ModuleSymmetry::Symmetry::p3

pbrav

int ModuleSymmetry::Symmetry::pbrav =0

pcel_const

double ModuleSymmetry::Symmetry::pcel_const[6] ={0.0}

pgname

std::string ModuleSymmetry::Symmetry::pgname

pgnumber

int ModuleSymmetry::Symmetry::pgnumber =0

plat

ModuleBase::Matrix3 ModuleSymmetry::Symmetry::plat

plattname

std::string ModuleSymmetry::Symmetry::plattname

pre_const

double ModuleSymmetry::Symmetry::pre_const[6] ={0.0}

pricell_loop

bool ModuleSymmetry::Symmetry::pricell_loop = true

static

whether to loop primitive cell in rhog_symmetry, Only for AFM

ptrans

std::vector<ModuleBase::Vector3<double> > ModuleSymmetry::Symmetry::ptrans

real_brav

int ModuleSymmetry::Symmetry::real_brav =0

rotpos

double* ModuleSymmetry::Symmetry::rotpos =nullptr

s1

ModuleBase::Vector3<double> ModuleSymmetry::Symmetry::s1

s2

ModuleBase::Vector3<double> ModuleSymmetry::Symmetry::s2

s3

ModuleBase::Vector3<double> ModuleSymmetry::Symmetry::s3

spgname

std::string ModuleSymmetry::Symmetry::spgname

spgnumber

int ModuleSymmetry::Symmetry::spgnumber =0

sym_test

int ModuleSymmetry::Symmetry::sym_test =0

symflag_fft

bool ModuleSymmetry::Symmetry::symflag_fft[48] ={false}

symm_autoclose

bool ModuleSymmetry::Symmetry::symm_autoclose = false

static

symm_flag

int ModuleSymmetry::Symmetry::symm_flag = 0

static

symop

ModuleBase::Matrix3 ModuleSymmetry::Symmetry::symop[48]

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/symmetry.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/symm_analysis.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/symm_check.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/symm_getgroup.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/symm_hermite.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/symm_lattice.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/symm_magnetic.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/symm_pricell.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/symm_rho.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/symmetry.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/for_testing_input_conv.h
• /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