Ions_Move_CG Class Reference

#include <ions_move_cg.h>

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Public Member Functions
	Ions_Move_CG ()
	~Ions_Move_CG ()
void	allocate (void)
void	start (UnitCell &ucell, const ModuleBase::matrix &force, const double &etot)

Public Attributes
int	sd_step =0
int	cg_step =0

Static Public Attributes
static double	RELAX_CG_THR = -1.0

Private Member Functions
void	setup_cg_grad (double *grad, const double *grad0, double *cg_grad, const double *cg_grad0, const int &ncggrad, int &flag)
void	setup_move (double *move, double *cg_gradn, const double &trust_radius)
void	Brent (double &fa, double &fb, double &fc, double &xa, double &xb, double &xc, double &best_x, double &xpt)
void	f_cal (const double *g0, const double *g1, const int &dim, double &f_value)
void	third_order (const double &e0, const double &e1, const double &fa, const double &fb, const double x, double &best_x)

Private Attributes
double *	pos0
double *	grad0
double *	cg_grad0
double *	move0
double	e0 =0.0

Constructor & Destructor Documentation

Ions_Move_CG()

Ions_Move_CG::Ions_Move_CG

(

)

~Ions_Move_CG()

Ions_Move_CG::~Ions_Move_CG

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)

Member Function Documentation

allocate()

void Ions_Move_CG::allocate

(

void

)

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Brent()

void Ions_Move_CG::Brent ( double &  fa, double &  fb, double &  fc, double &  xa, double &  xb, double &  xc, double &  best_x, double &  xpt  )

private

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f_cal()

void Ions_Move_CG::f_cal ( const double *  g0, const double *  g1, const int &  dim, double &  f_value  )

private

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setup_cg_grad()

void Ions_Move_CG::setup_cg_grad ( double *  grad, const double *  grad0, double *  cg_grad, const double *  cg_grad0, const int &  ncggrad, int &  flag  )

private

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setup_move()

void Ions_Move_CG::setup_move ( double *  move, double *  cg_gradn, const double &  trust_radius  )

private

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start()

void Ions_Move_CG::start	(	UnitCell &	ucell,
		const ModuleBase::matrix &	force,
		const double &	etot
	)

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third_order()

void Ions_Move_CG::third_order ( const double &  e0, const double &  e1, const double &  fa, const double &  fb, const double  x, double &  best_x  )

private

Member Data Documentation

cg_grad0

double* Ions_Move_CG::cg_grad0

private

cg_step

int Ions_Move_CG::cg_step =0

e0

double Ions_Move_CG::e0 =0.0

private

grad0

double* Ions_Move_CG::grad0

private

move0

double* Ions_Move_CG::move0

private

pos0

double* Ions_Move_CG::pos0

private

RELAX_CG_THR

double Ions_Move_CG::RELAX_CG_THR = -1.0

static

sd_step

int Ions_Move_CG::sd_step =0

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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_cg.h
• /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/ions_move_cg.cpp