Ions_Move_Methods Class Reference

#include <ions_move_methods.h>

Collaboration diagram for Ions_Move_Methods:

Public Member Functions
	Ions_Move_Methods ()
	~Ions_Move_Methods ()
void	allocate (const int &natom)
void	cal_movement (const int &istep, const int &force_step, const ModuleBase::matrix &f, const double &etot, UnitCell &ucell)
bool	get_converged () const
double	get_ediff () const
double	get_largest_grad () const
double	get_trust_radius () const
double	get_update_iter () const

Private Attributes
Ions_Move_BFGS	bfgs
Ions_Move_CG	cg
Ions_Move_SD	sd
BFGS	bfgs_trad
LBFGS	lbfgs

Constructor & Destructor Documentation

Ions_Move_Methods()

Ions_Move_Methods::Ions_Move_Methods

(

)

~Ions_Move_Methods()

Ions_Move_Methods::~Ions_Move_Methods

(

)

Member Function Documentation

allocate()

void Ions_Move_Methods::allocate

(

const int &

natom

)

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cal_movement()

void Ions_Move_Methods::cal_movement	(	const int &	istep,
		const int &	force_step,
		const ModuleBase::matrix &	f,
		const double &	etot,
		UnitCell &	ucell
	)

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get_converged()

bool Ions_Move_Methods::get_converged ( ) const

inline

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get_ediff()

double Ions_Move_Methods::get_ediff ( ) const

inline

get_largest_grad()

double Ions_Move_Methods::get_largest_grad ( ) const

inline

get_trust_radius()

double Ions_Move_Methods::get_trust_radius ( ) const

inline

get_update_iter()

double Ions_Move_Methods::get_update_iter ( ) const

inline

Member Data Documentation

bfgs

Ions_Move_BFGS Ions_Move_Methods::bfgs

private

bfgs_trad

BFGS Ions_Move_Methods::bfgs_trad

private

cg

Ions_Move_CG Ions_Move_Methods::cg

private

lbfgs

LBFGS Ions_Move_Methods::lbfgs

private

sd

Ions_Move_SD Ions_Move_Methods::sd

private

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_relax/ions_move_methods.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_relax/ions_move_methods.cpp