BFGS_Basic Class Reference

#include <bfgs_basic.h>

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Public Member Functions
	BFGS_Basic ()
	~BFGS_Basic ()

Static Public Attributes
static double	relax_bfgs_w1 = -1.0
static double	relax_bfgs_w2 = -1.0

Protected Member Functions
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
double *	pos
double *	grad
double *	move
double *	pos_p
double *	grad_p
double *	move_p
bool	save_flag =false
bool	tr_min_hit =false

Private Member Functions
void	update_inverse_hessian (const double &lat0)
void	check_wolfe_conditions (void)
void	compute_trust_radius (void)

Private Attributes
bool	wolfe_flag =false
ModuleBase::matrix	inv_hess
int	bfgs_ndim

Constructor & Destructor Documentation

BFGS_Basic()

BFGS_Basic::BFGS_Basic

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~BFGS_Basic()

BFGS_Basic::~BFGS_Basic

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Member Function Documentation

allocate_basic()

void BFGS_Basic::allocate_basic ( void  )

protected

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check_move()

double BFGS_Basic::check_move ( const double &  lat0, const double &  pos, const double &  pos_p  )

protected

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check_wolfe_conditions()

void BFGS_Basic::check_wolfe_conditions ( void  )

private

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compute_trust_radius()

void BFGS_Basic::compute_trust_radius ( void  )

private

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new_step()

void BFGS_Basic::new_step ( const double &  lat0 )

protected

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reset_hessian()

void BFGS_Basic::reset_hessian ( void  )

protected

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save_bfgs()

void BFGS_Basic::save_bfgs ( void  )

protected

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update_inverse_hessian()

void BFGS_Basic::update_inverse_hessian ( const double &  lat0 )

private

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Member Data Documentation

bfgs_ndim

int BFGS_Basic::bfgs_ndim

private

grad

double* BFGS_Basic::grad

protected

grad_p

double* BFGS_Basic::grad_p

protected

inv_hess

ModuleBase::matrix BFGS_Basic::inv_hess

private

move

double* BFGS_Basic::move

protected

move_p

double* BFGS_Basic::move_p

protected

pos

double* BFGS_Basic::pos

protected

pos_p

double* BFGS_Basic::pos_p

protected

relax_bfgs_w1

double BFGS_Basic::relax_bfgs_w1 = -1.0

static

relax_bfgs_w2

double BFGS_Basic::relax_bfgs_w2 = -1.0

static

save_flag

bool BFGS_Basic::save_flag =false

protected

tr_min_hit

bool BFGS_Basic::tr_min_hit =false

protected

wolfe_flag

bool BFGS_Basic::wolfe_flag =false

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/bfgs_basic.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/bfgs_basic.cpp