lattice_change_basic.h File Reference

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

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Namespaces
namespace	Lattice_Change_Basic

Functions
void	Lattice_Change_Basic::setup_gradient (const UnitCell &ucell, double *lat, double *grad, ModuleBase::matrix &stress)
void	Lattice_Change_Basic::change_lattice (UnitCell &ucell, double *move, double *lat)
void	Lattice_Change_Basic::check_converged (const UnitCell &ucell, ModuleBase::matrix &stress, double *grad)
void	Lattice_Change_Basic::terminate (void)
void	Lattice_Change_Basic::setup_etot (const double &energy_in, const bool judgement)

Variables
int	Lattice_Change_Basic::dim = 0
bool	Lattice_Change_Basic::converged = true
double	Lattice_Change_Basic::largest_grad = 0.0
int	Lattice_Change_Basic::update_iter = 0
int	Lattice_Change_Basic::istep = 0
int	Lattice_Change_Basic::stress_step = 0
double	Lattice_Change_Basic::ediff = 0.0
double	Lattice_Change_Basic::etot = 0.0
double	Lattice_Change_Basic::etot_p = 0.0
double	Lattice_Change_Basic::lattice_change_ini = 0.01
std::string	Lattice_Change_Basic::fixed_axes = "None"