BFGS Class Reference

#include <bfgs.h>

Collaboration diagram for BFGS:

Public Member Functions
void	allocate (const int _size)
	initialize H0、H、pos0、force0、force
void	relax_step (const ModuleBase::matrix &_force, UnitCell &ucell)

Private Member Functions
void	PrepareStep (std::vector< ModuleBase::Vector3< double > > &force, std::vector< ModuleBase::Vector3< double > > &pos, std::vector< std::vector< double > > &H, std::vector< double > &pos0, std::vector< double > &force0, std::vector< double > &steplength, std::vector< ModuleBase::Vector3< double > > &dpos, int &size, UnitCell &ucell)
void	IsRestrain ()
void	CalculateLargestGrad (const ModuleBase::matrix &_force, UnitCell &ucell)
void	GetPos (UnitCell &ucell, std::vector< ModuleBase::Vector3< double > > &pos)
void	GetPostaud (UnitCell &ucell, std::vector< ModuleBase::Vector3< 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< ModuleBase::Vector3< double > > &dpos, double &maxstep)
void	UpdatePos (UnitCell &ucell)

Private Attributes
bool	sign
double	alpha
double	maxstep
double	largest_grad
int	size
std::vector< double >	steplength
std::vector< std::vector< double > >	H
std::vector< double >	force0
std::vector< ModuleBase::Vector3< double > >	force
std::vector< double >	pos0
std::vector< ModuleBase::Vector3< double > >	pos
std::vector< double >	pos_taud0
std::vector< ModuleBase::Vector3< double > >	pos_taud
std::vector< ModuleBase::Vector3< double > >	dpos

Member Function Documentation

allocate()

void BFGS::allocate

(

const int

_size

)

initialize H0、H、pos0、force0、force

Here is the caller graph for this function:

CalculateLargestGrad()

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

private

Here is the caller graph for this function:

DetermineStep()

void BFGS::DetermineStep ( std::vector< double > &  steplength, std::vector< ModuleBase::Vector3< double > > &  dpos, double &  maxstep  )

private

Here is the caller graph for this function:

GetPos()

void BFGS::GetPos ( UnitCell &  ucell, std::vector< ModuleBase::Vector3< double > > &  pos  )

private

Here is the caller graph for this function:

GetPostaud()

void BFGS::GetPostaud ( UnitCell &  ucell, std::vector< ModuleBase::Vector3< double > > &  pos_taud  )

private

Here is the caller graph for this function:

IsRestrain()

void BFGS::IsRestrain ( )

private

Here is the caller graph for this function:

PrepareStep()

void BFGS::PrepareStep ( std::vector< ModuleBase::Vector3< double > > &  force, std::vector< ModuleBase::Vector3< double > > &  pos, std::vector< std::vector< double > > &  H, std::vector< double > &  pos0, std::vector< double > &  force0, std::vector< double > &  steplength, std::vector< ModuleBase::Vector3< double > > &  dpos, int &  size, UnitCell &  ucell  )

private

call dysev

Here is the call graph for this function:

Here is the caller graph for this function:

relax_step()

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

Here is the call graph for this function:

Here is the caller graph for this function:

Update()

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

private

Here is the call graph for this function:

Here is the caller graph for this function:

UpdatePos()

void BFGS::UpdatePos ( UnitCell &  ucell )

private

Here is the call graph for this function:

Here is the caller graph for this function:

Member Data Documentation

alpha

double BFGS::alpha

private

dpos

std::vector<ModuleBase::Vector3<double> > BFGS::dpos

private

force

std::vector<ModuleBase::Vector3<double> > BFGS::force

private

force0

std::vector<double> BFGS::force0

private

H

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

private

largest_grad

double BFGS::largest_grad

private

maxstep

double BFGS::maxstep

private

pos

std::vector<ModuleBase::Vector3<double> > BFGS::pos

private

pos0

std::vector<double> BFGS::pos0

private

pos_taud

std::vector<ModuleBase::Vector3<double> > BFGS::pos_taud

private

pos_taud0

std::vector<double> BFGS::pos_taud0

private

sign

bool BFGS::sign

private

size

int BFGS::size

private

steplength

std::vector<double> BFGS::steplength

private

---

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