#include <unitcell.h>

Collaboration diagram for UnitCell:

Public Member Functions
template<typename Tiait >
Tiait	itiaiw2iwt (const Tiait &it, const Tiait &ia, const Tiait &iw) const

void	set_iat2iwt (const int &npol_in)

const int *	get_iat2iwt () const

const int &	get_npol () const

template<typename Tiat , typename Tiait >
bool	iat2iait (const Tiat iat, Tiait ia, Tiait it) const

template<typename Tiat , typename Tiait >
bool	ijat2iaitjajt (const Tiat ijat, Tiait ia, Tiait it, Tiait ja, Tiait jt) const

template<typename Tiait >
bool	step_it (Tiait *it) const

template<typename Tiait >
bool	step_ia (const Tiait it, Tiait *ia) const

template<typename Tiait >
bool	step_iait (Tiait ia, Tiait it) const

template<typename Tiait >
bool	step_jajtiait (Tiait ja, Tiait jt, Tiait ia, Tiait it) const

const ModuleBase::Vector3< double > &	get_tau (const int &iat) const

const ModuleBase::Vector3< double >	cal_dtau (const int &iat1, const int &iat2, const ModuleBase::Vector3< int > &R) const

	UnitCell ()

	~UnitCell ()

void	print_cell (std::ofstream &ofs) const

void	set_iat2itia ()

void	setup_cell (const std::string &fn, std::ofstream &log)

bool	if_atoms_can_move () const

bool	if_cell_can_change () const

void	setup (const std::string &latname_in, const int &ntype_in, const int &lmaxmax_in, const bool &init_vel_in, const std::string &fixed_axes_in)

void	compare_atom_labels (const std::string &label1, const std::string &label2)
	check consistency between two atom labels from STRU and pseudo or orb file

std::map< int, int >	get_atom_Counts () const
	get atomCounts, which is a map from element type to atom number

std::map< int, int >	get_orbital_Counts () const
	get orbitalCounts, which is a map from element type to orbital number

std::map< int, std::map< int, int > >	get_lnchi_Counts () const
	get lnchiCounts, which is a map from element type to the l:nchi map

std::vector< std::string >	get_atomLabels () const
	get atom labels

std::vector< int >	get_atomCounts () const
	get atomCounts, which is a vector of element type with atom number

std::vector< std::vector< int > >	get_lnchiCounts () const
	get lnchiCounts, which is a vector of element type with the l:nchi vector

std::vector< ModuleBase::Vector3< double > >	get_target_mag () const
	get target magnetic moment for deltaspin

std::vector< ModuleBase::Vector3< double > >	get_lambda () const
	get lagrange multiplier for deltaspin

std::vector< ModuleBase::Vector3< int > >	get_constrain () const
	get constrain for deltaspin

Public Attributes
Atom *	atoms = nullptr

bool	set_atom_flag = false

Magnetism	magnet

std::vector< std::vector< double > >	atom_mulliken

int	n_mag_at = 0

Lattice	lat

std::string &	Coordinate = lat.Coordinate

std::string &	latName = lat.latName

double &	lat0 = lat.lat0

double &	lat0_angstrom = lat.lat0_angstrom

double &	tpiba = lat.tpiba

double &	tpiba2 = lat.tpiba2

double &	omega = lat.omega

int *&	lc = lat.lc

ModuleBase::Matrix3 &	latvec = lat.latvec

ModuleBase::Vector3< double > &	a1 = lat.a1

ModuleBase::Vector3< double > &	a2 = lat.a2

ModuleBase::Vector3< double > &	a3 = lat.a3

ModuleBase::Vector3< double > &	latcenter = lat.latcenter

ModuleBase::Matrix3 &	latvec_supercell = lat.latvec_supercell

ModuleBase::Matrix3 &	G = lat.G

ModuleBase::Matrix3 &	GT = lat.GT

ModuleBase::Matrix3 &	GGT = lat.GGT

ModuleBase::Matrix3 &	invGGT = lat.invGGT

Statistics	st

int &	ntype = st.ntype

int &	nat = st.nat

int *&	iat2it = st.iat2it

int *&	iat2ia = st.iat2ia

int *&	iwt2iat = st.iwt2iat

int *&	iwt2iw = st.iwt2iw

ModuleBase::IntArray &	itia2iat = st.itia2iat

int &	namax = st.namax

int &	nwmax = st.nwmax

ModuleSymmetry::Symmetry	symm

ModuleBase::Matrix3	G0

ModuleBase::Matrix3	GT0

ModuleBase::Matrix3	GGT0

ModuleBase::Matrix3	invGGT0

bool	ionic_position_updated = false

bool	cell_parameter_updated = false

int	meshx = 0

int	natomwfc = 0

int	lmax = 0

int	nmax = 0

int	nmax_total = 0

int	lmax_ppwf = 0

int	lmaxmax = 0

bool	init_vel = false

std::vector< double >	atom_mass

std::vector< std::string >	atom_label

std::vector< std::string >	pseudo_fn

std::vector< std::string >	pseudo_type

std::vector< std::string >	orbital_fn

std::string	descriptor_file

Private Attributes
std::vector< int >	iat2iwt

int	npol = 1

ModuleBase::Matrix3	stress

Constructor & Destructor Documentation

◆ UnitCell()

UnitCell::UnitCell ( )

◆ ~UnitCell()

UnitCell::~UnitCell ( )

Member Function Documentation

◆ cal_dtau()

const ModuleBase::Vector3< double > UnitCell::cal_dtau	(	const int &	iat1,
		const int &	iat2,
		const ModuleBase::Vector3< int > &	R
	)		const

inline

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◆ compare_atom_labels()

void UnitCell::compare_atom_labels	(	const std::string &	label1,
		const std::string &	label2
	)

check consistency between two atom labels from STRU and pseudo or orb file

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◆ get_atom_Counts()

std::map< int, int > UnitCell::get_atom_Counts ( ) const

get atomCounts, which is a map from element type to atom number

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◆ get_atomCounts()

std::vector< int > UnitCell::get_atomCounts ( ) const

get atomCounts, which is a vector of element type with atom number

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◆ get_atomLabels()

std::vector< std::string > UnitCell::get_atomLabels ( ) const

get atom labels

these are newly added functions, the three above functions are deprecated and will be removed in the future

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◆ get_constrain()

std::vector< ModuleBase::Vector3< int > > UnitCell::get_constrain ( ) const

get constrain for deltaspin

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◆ get_iat2iwt()

const int * UnitCell::get_iat2iwt ( ) const

inline

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◆ get_lambda()

std::vector< ModuleBase::Vector3< double > > UnitCell::get_lambda ( ) const

get lagrange multiplier for deltaspin

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◆ get_lnchi_Counts()

std::map< int, std::map< int, int > > UnitCell::get_lnchi_Counts ( ) const

get lnchiCounts, which is a map from element type to the l:nchi map

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◆ get_lnchiCounts()

std::vector< std::vector< int > > UnitCell::get_lnchiCounts ( ) const

get lnchiCounts, which is a vector of element type with the l:nchi vector

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◆ get_npol()

const int & UnitCell::get_npol ( ) const

inline

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◆ get_orbital_Counts()

std::map< int, int > UnitCell::get_orbital_Counts ( ) const

get orbitalCounts, which is a map from element type to orbital number

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◆ get_target_mag()

std::vector< ModuleBase::Vector3< double > > UnitCell::get_target_mag ( ) const

get target magnetic moment for deltaspin

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◆ get_tau()

const ModuleBase::Vector3< double > & UnitCell::get_tau ( const int & iat ) const

inline

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◆ iat2iait()

template<typename Tiat , typename Tiait >

bool UnitCell::iat2iait	(	const Tiat	iat,
		Tiait *	ia,
		Tiait *	it
	)		const

inline

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◆ if_atoms_can_move()

bool UnitCell::if_atoms_can_move ( ) const

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◆ if_cell_can_change()

bool UnitCell::if_cell_can_change ( ) const

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◆ ijat2iaitjajt()

template<typename Tiat , typename Tiait >

bool UnitCell::ijat2iaitjajt	(	const Tiat	ijat,
		Tiait *	ia,
		Tiait *	it,
		Tiait *	ja,
		Tiait *	jt
	)		const

inline

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◆ itiaiw2iwt()

template<typename Tiait >

Tiait UnitCell::itiaiw2iwt	(	const Tiait &	it,
		const Tiait &	ia,
		const Tiait &	iw
	)		const

inline

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◆ print_cell()

void UnitCell::print_cell ( std::ofstream & ofs ) const

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◆ set_iat2itia()

void UnitCell::set_iat2itia ( )

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◆ set_iat2iwt()

void UnitCell::set_iat2iwt ( const int & npol_in )

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◆ setup()

void UnitCell::setup	(	const std::string &	latname_in,
		const int &	ntype_in,
		const int &	lmaxmax_in,
		const bool &	init_vel_in,
		const std::string &	fixed_axes_in
	)

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◆ setup_cell()

void UnitCell::setup_cell	(	const std::string &	fn,
		std::ofstream &	log
	)

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◆ step_ia()

template<typename Tiait >

bool UnitCell::step_ia	(	const Tiait	it,
		Tiait *	ia
	)		const

inline

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◆ step_iait()

template<typename Tiait >

bool UnitCell::step_iait	(	Tiait *	ia,
		Tiait *	it
	)		const

inline

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◆ step_it()

template<typename Tiait >

bool UnitCell::step_it ( Tiait * it ) const

inline

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◆ step_jajtiait()

template<typename Tiait >

bool UnitCell::step_jajtiait	(	Tiait *	ja,
		Tiait *	jt,
		Tiait *	ia,
		Tiait *	it
	)		const

inline

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Member Data Documentation

◆ a1

ModuleBase::Vector3<double>& UnitCell::a1 = lat.a1

◆ a2

ModuleBase::Vector3<double> & UnitCell::a2 = lat.a2

◆ a3

ModuleBase::Vector3<double> & UnitCell::a3 = lat.a3

◆ atom_label

std::vector<std::string> UnitCell::atom_label

◆ atom_mass

std::vector<double> UnitCell::atom_mass

◆ atom_mulliken

std::vector<std::vector<double> > UnitCell::atom_mulliken

◆ atoms

Atom* UnitCell::atoms = nullptr

◆ cell_parameter_updated

bool UnitCell::cell_parameter_updated = false

◆ Coordinate

std::string& UnitCell::Coordinate = lat.Coordinate

◆ descriptor_file

std::string UnitCell::descriptor_file

◆ G

ModuleBase::Matrix3& UnitCell::G = lat.G

◆ G0

ModuleBase::Matrix3 UnitCell::G0

◆ GGT

ModuleBase::Matrix3& UnitCell::GGT = lat.GGT

◆ GGT0

ModuleBase::Matrix3 UnitCell::GGT0

◆ GT

ModuleBase::Matrix3& UnitCell::GT = lat.GT

◆ GT0

ModuleBase::Matrix3 UnitCell::GT0

◆ iat2ia

int*& UnitCell::iat2ia = st.iat2ia

◆ iat2it

int*& UnitCell::iat2it = st.iat2it

◆ iat2iwt

std::vector<int> UnitCell::iat2iwt

private

◆ init_vel

bool UnitCell::init_vel = false

◆ invGGT

ModuleBase::Matrix3& UnitCell::invGGT = lat.invGGT

◆ invGGT0

ModuleBase::Matrix3 UnitCell::invGGT0

◆ ionic_position_updated

bool UnitCell::ionic_position_updated = false

◆ itia2iat

ModuleBase::IntArray& UnitCell::itia2iat = st.itia2iat

◆ iwt2iat

int*& UnitCell::iwt2iat = st.iwt2iat

◆ iwt2iw

int*& UnitCell::iwt2iw = st.iwt2iw

◆ lat

Lattice UnitCell::lat

◆ lat0

double& UnitCell::lat0 = lat.lat0

◆ lat0_angstrom

double& UnitCell::lat0_angstrom = lat.lat0_angstrom

◆ latcenter

ModuleBase::Vector3<double>& UnitCell::latcenter = lat.latcenter

◆ latName

std::string& UnitCell::latName = lat.latName

◆ latvec

ModuleBase::Matrix3& UnitCell::latvec = lat.latvec

◆ latvec_supercell

ModuleBase::Matrix3& UnitCell::latvec_supercell = lat.latvec_supercell

◆ lc

int*& UnitCell::lc = lat.lc

◆ lmax

int UnitCell::lmax = 0

◆ lmax_ppwf

int UnitCell::lmax_ppwf = 0

◆ lmaxmax

int UnitCell::lmaxmax = 0

◆ magnet

Magnetism UnitCell::magnet

◆ meshx

int UnitCell::meshx = 0

◆ n_mag_at

int UnitCell::n_mag_at = 0

◆ namax

int& UnitCell::namax = st.namax

◆ nat

int& UnitCell::nat = st.nat

◆ natomwfc

int UnitCell::natomwfc = 0

◆ nmax

int UnitCell::nmax = 0

◆ nmax_total

int UnitCell::nmax_total = 0

◆ npol

int UnitCell::npol = 1

private

◆ ntype

int& UnitCell::ntype = st.ntype

◆ nwmax

int& UnitCell::nwmax = st.nwmax

◆ omega

double& UnitCell::omega = lat.omega

◆ orbital_fn

std::vector<std::string> UnitCell::orbital_fn

◆ pseudo_fn

std::vector<std::string> UnitCell::pseudo_fn

◆ pseudo_type

std::vector<std::string> UnitCell::pseudo_type

◆ set_atom_flag

bool UnitCell::set_atom_flag = false

◆ st

Statistics UnitCell::st

◆ stress

ModuleBase::Matrix3 UnitCell::stress

private

◆ symm

ModuleSymmetry::Symmetry UnitCell::symm

◆ tpiba

double& UnitCell::tpiba = lat.tpiba

◆ tpiba2

double& UnitCell::tpiba2 = lat.tpiba2

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

/home/runner/work/abacus-develop/abacus-develop/source/source_cell/unitcell.h
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/test/symmetry_test_analysis.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/module_symmetry/test/symmetry_test_symtrz.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test_para.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/support/mock_unitcell.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_cell/unitcell.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_esolver/test/for_test.h
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_dm/test/tmp_mocks.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_base_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_print_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_pw_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/potential_new_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_surchem/test/setcell.h
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/test/vdw_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/test/xc3_mock.h
/home/runner/work/abacus-develop/abacus-develop/source/source_io/test/bessel_basis_test.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_io/test/for_testing_klist.h
/home/runner/work/abacus-develop/abacus-develop/source/source_io/test/outputlog_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_io/test/read_wf2rho_pw_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_io/test/tmp_mocks.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_hcontainer/test/tmp_mocks.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/ri_benchmark/test/ri_benchmark_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_operator_lcao/test/tmp_mocks.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_ri/module_exx_symmetry/test/symmetry_rotation_test.cpp
/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

Public Member Functions

Public Attributes

Private Attributes

Constructor & Destructor Documentation

◆ UnitCell()

◆ ~UnitCell()

Member Function Documentation

◆ cal_dtau()

◆ compare_atom_labels()

◆ get_atom_Counts()

◆ get_atomCounts()

◆ get_atomLabels()

◆ get_constrain()

◆ get_iat2iwt()

◆ get_lambda()

◆ get_lnchi_Counts()

◆ get_lnchiCounts()

◆ get_npol()

◆ get_orbital_Counts()

◆ get_target_mag()

◆ get_tau()

◆ iat2iait()

◆ if_atoms_can_move()

◆ if_cell_can_change()

◆ ijat2iaitjajt()

◆ itiaiw2iwt()

◆ print_cell()

◆ set_iat2itia()

◆ set_iat2iwt()

◆ setup()

◆ setup_cell()

◆ step_ia()

◆ step_iait()

◆ step_it()

◆ step_jajtiait()

Member Data Documentation

◆ a1

◆ a2

◆ a3

◆ atom_label

◆ atom_mass

◆ atom_mulliken

◆ atoms

◆ cell_parameter_updated

◆ Coordinate

◆ descriptor_file

◆ G

◆ G0

◆ GGT

◆ GGT0

◆ GT

◆ GT0

◆ iat2ia

◆ iat2it

◆ iat2iwt

◆ init_vel

◆ invGGT

◆ invGGT0

◆ ionic_position_updated

◆ itia2iat

◆ iwt2iat

◆ iwt2iw

◆ lat

◆ lat0

◆ lat0_angstrom

◆ latcenter

◆ latName

◆ latvec

◆ latvec_supercell

◆ lc

◆ lmax

◆ lmax_ppwf

◆ lmaxmax

◆ magnet

◆ meshx

◆ n_mag_at

◆ namax

◆ nat

◆ natomwfc

◆ nmax