ions_move_basic.h File Reference

#include "source_base/matrix.h"
#include "source_cell/unitcell.h"

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Namespaces
namespace	Ions_Move_Basic

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

Variables
int	Ions_Move_Basic::dim = 0
bool	Ions_Move_Basic::converged = false
double	Ions_Move_Basic::largest_grad = 0.0
int	Ions_Move_Basic::update_iter = 0
int	Ions_Move_Basic::istep = 0
double	Ions_Move_Basic::ediff = 0.0
double	Ions_Move_Basic::etot = 0.0
double	Ions_Move_Basic::etot_p = 0.0
double	Ions_Move_Basic::trust_radius = 0.0
double	Ions_Move_Basic::trust_radius_old = 0.0
double	Ions_Move_Basic::relax_bfgs_rmax = -1.0
double	Ions_Move_Basic::relax_bfgs_rmin = -1.0
double	Ions_Move_Basic::relax_bfgs_init = -1.0
double	Ions_Move_Basic::best_xxx = 1.0
std::vector< std::string >	Ions_Move_Basic::relax_method = {"bfgs","2"}
int	Ions_Move_Basic::out_stru = 0