BFGS Class Reference

#include <bfgs.h>

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Public Member Functions
void	allocate (const int _size)
	initialize H0、H、pos0、force0、force
void	relax_step (const ModuleBase::matrix &_force, UnitCell &ucell)
void	PrepareStep (std::vector< std::vector< double > > &force, std::vector< std::vector< double > > &pos, std::vector< std::vector< double > > &H, std::vector< double > &pos0, std::vector< double > &force0, std::vector< double > &steplength, std::vector< std::vector< double > > &dpos, UnitCell &ucell)

Public Attributes
std::vector< double >	steplength
std::vector< std::vector< double > >	H
std::vector< double >	force0
std::vector< std::vector< double > >	force
std::vector< double >	pos0
std::vector< std::vector< double > >	pos
std::vector< double >	pos_taud0
std::vector< std::vector< double > >	pos_taud
std::vector< std::vector< double > >	dpos

Private Member Functions
void	IsRestrain (std::vector< std::vector< double > > &dpos)
void	CalculateLargestGrad (const ModuleBase::matrix &_force, UnitCell &ucell)
void	GetPos (UnitCell &ucell, std::vector< std::vector< double > > &pos)
void	GetPostaud (UnitCell &ucell, std::vector< std::vector< double > > &pos_taud)
void	Update (std::vector< double > &pos, std::vector< double > &force, std::vector< std::vector< double > > &H, UnitCell &ucell)
void	DetermineStep (std::vector< double > &steplength, std::vector< std::vector< double > > &dpos, double &maxstep)
void	UpdatePos (UnitCell &ucell)

Private Attributes
bool	sign
double	alpha
double	maxstep
int	size

Member Function Documentation

allocate()

void BFGS::allocate

(

const int

_size

)

initialize H0、H、pos0、force0、force

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CalculateLargestGrad()

void BFGS::CalculateLargestGrad ( const ModuleBase::matrix &  _force, UnitCell &  ucell  )

private

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DetermineStep()

void BFGS::DetermineStep ( std::vector< double > &  steplength, std::vector< std::vector< double > > &  dpos, double &  maxstep  )

private

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GetPos()

void BFGS::GetPos ( UnitCell &  ucell, std::vector< std::vector< double > > &  pos  )

private

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GetPostaud()

void BFGS::GetPostaud ( UnitCell &  ucell, std::vector< std::vector< double > > &  pos_taud  )

private

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IsRestrain()

void BFGS::IsRestrain ( std::vector< std::vector< double > > &  dpos )

private

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PrepareStep()

void BFGS::PrepareStep	(	std::vector< std::vector< double > > &	force,
		std::vector< std::vector< double > > &	pos,
		std::vector< std::vector< double > > &	H,
		std::vector< double > &	pos0,
		std::vector< double > &	force0,
		std::vector< double > &	steplength,
		std::vector< std::vector< double > > &	dpos,
		UnitCell &	ucell
	)

call dysev

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relax_step()

void BFGS::relax_step	(	const ModuleBase::matrix &	_force,
		UnitCell &	ucell
	)

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Update()

void BFGS::Update ( std::vector< double > &  pos, std::vector< double > &  force, std::vector< std::vector< double > > &  H, UnitCell &  ucell  )

private

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UpdatePos()

void BFGS::UpdatePos ( UnitCell &  ucell )

private

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Member Data Documentation

alpha

double BFGS::alpha

private

dpos

std::vector<std::vector<double> > BFGS::dpos

force

std::vector<std::vector<double> > BFGS::force

force0

std::vector<double> BFGS::force0

H

std::vector<std::vector<double> > BFGS::H

maxstep

double BFGS::maxstep

private

pos

std::vector<std::vector<double> > BFGS::pos

pos0

std::vector<double> BFGS::pos0

pos_taud

std::vector<std::vector<double> > BFGS::pos_taud

pos_taud0

std::vector<double> BFGS::pos_taud0

sign

bool BFGS::sign

private

size

int BFGS::size

private

steplength

std::vector<double> BFGS::steplength

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