Ions_Move_BFGS Class Reference

#include <ions_move_bfgs.h>

Inheritance diagram for Ions_Move_BFGS:

Collaboration diagram for Ions_Move_BFGS:

Public Member Functions
	Ions_Move_BFGS ()
	~Ions_Move_BFGS ()
void	allocate (void)
void	start (UnitCell &ucell, const ModuleBase::matrix &force, const double &energy_in)
Public Member Functions inherited from BFGS_Basic
	BFGS_Basic ()
	~BFGS_Basic ()

Private Member Functions
void	bfgs_routine (const double &lat0)
void	restart_bfgs (const double &lat0)

Private Attributes
bool	init_done
bool	first_step =true

Additional Inherited Members
Static Public Attributes inherited from BFGS_Basic
static double	relax_bfgs_w1 = -1.0
static double	relax_bfgs_w2 = -1.0
Protected Member Functions inherited from BFGS_Basic
void	allocate_basic (void)
void	new_step (const double &lat0)
void	reset_hessian (void)
void	save_bfgs (void)
double	check_move (const double &lat0, const double &pos, const double &pos_p)
Protected Attributes inherited from BFGS_Basic
double *	pos = nullptr
double *	grad = nullptr
double *	move = nullptr
double *	pos_p = nullptr
double *	grad_p = nullptr
double *	move_p = nullptr
bool	save_flag =false
bool	tr_min_hit =false

Constructor & Destructor Documentation

Ions_Move_BFGS()

Ions_Move_BFGS::Ions_Move_BFGS

(

)

~Ions_Move_BFGS()

Ions_Move_BFGS::~Ions_Move_BFGS

(

)

Member Function Documentation

allocate()

void Ions_Move_BFGS::allocate

(

void

)

Here is the call graph for this function:

Here is the caller graph for this function:

bfgs_routine()

void Ions_Move_BFGS::bfgs_routine ( const double &  lat0 )

private

Here is the call graph for this function:

Here is the caller graph for this function:

restart_bfgs()

void Ions_Move_BFGS::restart_bfgs ( const double &  lat0 )

private

Here is the call graph for this function:

Here is the caller graph for this function:

start()

void Ions_Move_BFGS::start	(	UnitCell &	ucell,
		const ModuleBase::matrix &	force,
		const double &	energy_in
	)

Here is the call graph for this function:

Here is the caller graph for this function:

Member Data Documentation

first_step

bool Ions_Move_BFGS::first_step =true

private

init_done

bool Ions_Move_BFGS::init_done

private

---

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

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