Ions_Move_Basic Namespace Reference

Functions
void	setup_gradient (const UnitCell &ucell, const ModuleBase::matrix &force, double *pos, double *grad)
void	move_atoms (UnitCell &ucell, double *move, double *pos)
void	check_converged (const UnitCell &ucell, const double *grad)
void	terminate (const UnitCell &ucell)
void	setup_etot (const double &energy_in, const bool judgement)
double	dot_func (const double *a, const double *b, const int &dim)
void	third_order ()

Variables
int	dim = 0
bool	converged = false
double	largest_grad = 0.0
int	update_iter = 0
int	istep = 0
double	ediff = 0.0
double	etot = 0.0
double	etot_p = 0.0
double	trust_radius = 0.0
double	trust_radius_old = 0.0
double	relax_bfgs_rmax = -1.0
double	relax_bfgs_rmin = -1.0
double	relax_bfgs_init = -1.0
double	best_xxx = 1.0
std::string	relax_method = "bfgs"
int	out_stru = 0

Function Documentation

check_converged()

void Ions_Move_Basic::check_converged	(	const UnitCell &	ucell,
		const double *	grad
	)

Here is the call graph for this function:

Here is the caller graph for this function:

dot_func()

double Ions_Move_Basic::dot_func	(	const double *	a,
		const double *	b,
		const int &	dim
	)

Here is the caller graph for this function:

move_atoms()

void Ions_Move_Basic::move_atoms	(	UnitCell &	ucell,
		double *	move,
		double *	pos
	)

Here is the call graph for this function:

Here is the caller graph for this function:

setup_etot()

void Ions_Move_Basic::setup_etot	(	const double &	energy_in,
		const bool	judgement
	)

Here is the caller graph for this function:

setup_gradient()

void Ions_Move_Basic::setup_gradient	(	const UnitCell &	ucell,
		const ModuleBase::matrix &	force,
		double *	pos,
		double *	grad
	)

Here is the call graph for this function:

Here is the caller graph for this function:

terminate()

void Ions_Move_Basic::terminate

(

const UnitCell &

ucell

)

Here is the call graph for this function:

Here is the caller graph for this function:

third_order()

void Ions_Move_Basic::third_order

(

)

Here is the caller graph for this function:

Variable Documentation

best_xxx

double Ions_Move_Basic::best_xxx = 1.0

extern

converged

bool Ions_Move_Basic::converged = false

extern

dim

int Ions_Move_Basic::dim = 0

extern

• Tested Functions:
  • BFGS_Basic::allocate_basic()
  • BFGS_Basic::new_step()
  • BFGS_Basic::reset_hessian()
  • BFGS_Basic::save_bfgs()
  • BFGS_Basic::check_move()
  • BFGS_Basic::update_inverse_hessian()
  • BFGS_Basic::check_wolfe_conditions()
  • BFGS_Basic::compute_trust_radius()

ediff

double Ions_Move_Basic::ediff = 0.0

extern

etot

double Ions_Move_Basic::etot = 0.0

extern

etot_p

double Ions_Move_Basic::etot_p = 0.0

extern

istep

int Ions_Move_Basic::istep = 0

extern

largest_grad

double Ions_Move_Basic::largest_grad = 0.0

extern

out_stru

int Ions_Move_Basic::out_stru = 0

extern

relax_bfgs_init

double Ions_Move_Basic::relax_bfgs_init = -1.0

extern

relax_bfgs_rmax

double Ions_Move_Basic::relax_bfgs_rmax = -1.0

extern

relax_bfgs_rmin

double Ions_Move_Basic::relax_bfgs_rmin = -1.0

extern

relax_method

std::string Ions_Move_Basic::relax_method = "bfgs"

extern

trust_radius

double Ions_Move_Basic::trust_radius = 0.0

extern

trust_radius_old

double Ions_Move_Basic::trust_radius_old = 0.0

extern

update_iter

int Ions_Move_Basic::update_iter = 0

extern