Lattice_Change_Basic Namespace Reference

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

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

Function Documentation

change_lattice()

void Lattice_Change_Basic::change_lattice	(	UnitCell &	ucell,
		double *	move,
		double *	lat
	)

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check_converged()

void Lattice_Change_Basic::check_converged	(	const UnitCell &	ucell,
		ModuleBase::matrix &	stress,
		double *	grad
	)

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setup_etot()

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

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setup_gradient()

void Lattice_Change_Basic::setup_gradient	(	const UnitCell &	ucell,
		double *	lat,
		double *	grad,
		ModuleBase::matrix &	stress
	)

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terminate()

void Lattice_Change_Basic::terminate

(

void

)

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Variable Documentation

converged

bool Lattice_Change_Basic::converged = true

extern

dim

int Lattice_Change_Basic::dim = 0

extern

ediff

double Lattice_Change_Basic::ediff = 0.0

extern

etot

double Lattice_Change_Basic::etot = 0.0

extern

etot_p

double Lattice_Change_Basic::etot_p = 0.0

extern

fixed_axes

std::string Lattice_Change_Basic::fixed_axes = "None"

extern

istep

int Lattice_Change_Basic::istep = 0

extern

largest_grad

double Lattice_Change_Basic::largest_grad = 0.0

extern

lattice_change_ini

double Lattice_Change_Basic::lattice_change_ini = 0.01

extern

stress_step

int Lattice_Change_Basic::stress_step = 0

extern

update_iter

int Lattice_Change_Basic::update_iter = 0

extern