unitcell Namespace Reference

Functions
void	bcast_atoms_tau (Atom *atoms, const int ntype)
	broadcast the tau array of the atoms
void	bcast_atoms_pseudo (Atom *atoms, const int ntype)
	broadcast the pseduo of the atoms
void	bcast_Lattice (Lattice &lat)
	broadcast the lattice
void	bcast_magnetism (Magnetism &magnet, const int ntype)
	broadcast the magnetism
void	bcast_unitcell (UnitCell &ucell)
	broadcast the unitcell
void	check_atomic_stru (UnitCell &ucell, const double &factor)
void	print_tau (Atom *atoms, const std::string &Coordinate, const int ntype, const double lat0, std::ofstream &ofs)
void	print_stru_file (const UnitCell &ucell, const Atom *atoms, const ModuleBase::Matrix3 &latvec, const std::string &fn, const int &nspin=1, const bool &direct=false, const bool &vel=false, const bool &magmom=false, const bool &orb=false, const bool &dpks_desc=false, const int &iproc=0)
	UnitCell class is too heavy, this function would be moved elsewhere. Print STRU file respect to given setting.
bool	read_atom_species (std::ifstream &ifa, std::ofstream &ofs_running, UnitCell &ucell)
bool	read_lattice_constant (std::ifstream &ifa, std::ofstream &ofs_running, Lattice &lat)
bool	check_tau (const Atom *atoms, const int &ntype, const double &lat0)
void	check_dtau (Atom *atoms, const int &ntype, const double &lat0, ModuleBase::Matrix3 &latvec)
bool	read_atom_positions (UnitCell &ucell, std::ifstream &ifpos, std::ofstream &ofs_running, std::ofstream &ofs_warning)
void	remake_cell (Lattice &lat)
void	setup_cell_after_vc (UnitCell &ucell, std::ofstream &log)
void	update_pos_tau (const Lattice &lat, const double *pos, const int ntype, const int nat, Atom *atoms)
	update the position and tau of the atoms
void	update_pos_taud (const Lattice &lat, const double *posd_in, const int ntype, const int nat, Atom *atoms)
	update the position and tau of the atoms
void	update_pos_taud (const Lattice &lat, const ModuleBase::Vector3< double > *posd_in, const int ntype, const int nat, Atom *atoms)
	update the velocity of the atoms
void	update_vel (const ModuleBase::Vector3< double > *vel_in, const int ntype, const int nat, Atom *atoms)
	update the velocity of the atoms
void	periodic_boundary_adjustment (Atom *atoms, const ModuleBase::Matrix3 &latvec, const int ntype)
	check the boundary of the cell, for each atom,the taud in three directions should be in the range of [-1,1)

Function Documentation

bcast_atoms_pseudo()

void unitcell::bcast_atoms_pseudo	(	Atom *	atoms,
		const int	ntype
	)

broadcast the pseduo of the atoms

Parameters

atoms	the atoms to be broadcasted [in/out]
ntype	the number of types of the atoms [in]

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bcast_atoms_tau()

void unitcell::bcast_atoms_tau	(	Atom *	atoms,
		const int	ntype
	)

broadcast the tau array of the atoms

Parameters

atoms	the atoms to be broadcasted [in/out]
ntype	the number of types of the atoms [in]

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bcast_Lattice()

void unitcell::bcast_Lattice

(

Lattice &

lat

)

broadcast the lattice

Parameters

lat	the lattice to be broadcasted [in/out]

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bcast_magnetism()

void unitcell::bcast_magnetism	(	Magnetism &	magnet,
		const int	ntype
	)

broadcast the magnetism

Parameters

magnet	the magnetism to be broadcasted [in/out]
nytpe	the number of types of the atoms [in]

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bcast_unitcell()

void unitcell::bcast_unitcell

(

UnitCell &

ucell

)

broadcast the unitcell

Parameters

ucell

the unitcell to be broadcasted [in/out]

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check_atomic_stru()

void unitcell::check_atomic_stru	(	UnitCell &	ucell,
		const double &	factor
	)

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check_dtau()

void unitcell::check_dtau	(	Atom *	atoms,
		const int &	ntype,
		const double &	lat0,
		ModuleBase::Matrix3 &	latvec
	)

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check_tau()

bool unitcell::check_tau	(	const Atom *	atoms,
		const int &	ntype,
		const double &	lat0
	)

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periodic_boundary_adjustment()

void unitcell::periodic_boundary_adjustment	(	Atom *	atoms,
		const ModuleBase::Matrix3 &	latvec,
		const int	ntype
	)

check the boundary of the cell, for each atom,the taud in three directions should be in the range of [-1,1)

Parameters

atoms	the atoms to be adjusted [in]
latvec	the lattice of the atoms [in]
ntype	the number of types of the atoms [in]

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print_stru_file()

void unitcell::print_stru_file	(	const UnitCell &	ucell,
		const Atom *	atoms,
		const ModuleBase::Matrix3 &	latvec,
		const std::string &	fn,
		const int &	nspin = 1,
		const bool &	direct = false,
		const bool &	vel = false,
		const bool &	magmom = false,
		const bool &	orb = false,
		const bool &	dpks_desc = false,
		const int &	iproc = 0
	)

UnitCell class is too heavy, this function would be moved elsewhere. Print STRU file respect to given setting.

Parameters

ucell	reference of unitcell
atoms	Atom list
latvec	lattice const parmater vector
fn	STRU file name
nspin	PARAM.inp.nspin feed in
direct	true for direct coords, false for cartesian coords
vol	true for printing velocities
magmom	true for printing Mulliken population analysis produced magmom
orb	true for printing NUMERICAL_ORBITAL section
dpks_desc	true for printing NUMERICAL_DESCRIPTOR section
iproc	GlobalV::MY_RANK feed in

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print_tau()

void unitcell::print_tau	(	Atom *	atoms,
		const std::string &	Coordinate,
		const int	ntype,
		const double	lat0,
		std::ofstream &	ofs
	)

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read_atom_positions()

bool unitcell::read_atom_positions	(	UnitCell &	ucell,
		std::ifstream &	ifpos,
		std::ofstream &	ofs_running,
		std::ofstream &	ofs_warning
	)

liuyu update 2023-05-11 In order to employ the DP model as esolver, all atom types must be specified in the STRU in the order consistent with that of the DP model, even if the number of ucell.atoms is zero!

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read_atom_species()

bool unitcell::read_atom_species	(	std::ifstream &	ifa,
		std::ofstream &	ofs_running,
		UnitCell &	ucell
	)

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read_lattice_constant()

bool unitcell::read_lattice_constant	(	std::ifstream &	ifa,
		std::ofstream &	ofs_running,
		Lattice &	lat
	)

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remake_cell()

void unitcell::remake_cell

(

Lattice &

lat

)

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setup_cell_after_vc()

void unitcell::setup_cell_after_vc	(	UnitCell &	ucell,
		std::ofstream &	log
	)

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update_pos_tau()

void unitcell::update_pos_tau	(	const Lattice &	lat,
		const double *	pos,
		const int	ntype,
		const int	nat,
		Atom *	atoms
	)

update the position and tau of the atoms

Parameters

lat	the lattice of the atoms [in]
pos	the position of the atoms [in]
ntype	the number of types of the atoms [in]
nat	the number of atoms [in]
atoms	the atoms to be updated [out]

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update_pos_taud() [1/2]

void unitcell::update_pos_taud	(	const Lattice &	lat,
		const double *	posd_in,
		const int	ntype,
		const int	nat,
		Atom *	atoms
	)

update the position and tau of the atoms

Parameters

lat	the lattice of the atoms [in]
pos_in	the position of the atoms in direct coordinate system [in]
ntype	the number of types of the atoms [in]
nat	the number of atoms [in]
atoms	the atoms to be updated [out]

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update_pos_taud() [2/2]

void unitcell::update_pos_taud	(	const Lattice &	lat,
		const ModuleBase::Vector3< double > *	posd_in,
		const int	ntype,
		const int	nat,
		Atom *	atoms
	)

update the velocity of the atoms

Parameters

lat	the lattice of the atoms [in]
pos_in	the position of the atoms in direct coordinate system in ModuleBase::Vector3 version [in]
ntype	the number of types of the atoms [in]
nat	the number of atoms [in]
atoms	the atoms to be updated [out]

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update_vel()

void unitcell::update_vel	(	const ModuleBase::Vector3< double > *	vel_in,
		const int	ntype,
		const int	nat,
		Atom *	atoms
	)

update the velocity of the atoms

Parameters

vel_in	the velocity of the atoms [in]
ntype	the number of types of the atoms [in]
nat	the number of atoms [in]
atoms	the atoms to be updated [out]

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