Lattice minimizer. More...

#include <LatticeMinimizer.h>

Inheritance diagram for LatticeMinimizer:

Public Member Functions
	LatticeMinimizer (Everything &)

void	step (const LatticeGradient &dir, double alpha)
	Move the state in parameter space along direction dir with scale alpha.

double	compute (LatticeGradient grad, LatticeGradient Kgrad)
	Returns the objective function at the current state and store the gradient in grad and preconditioned gradient in Kgrad, if non-null.

bool	report (int iter)

void	constrain (LatticeGradient &)
	Constrain search directions to the space of free directions for minimize.

double	safeStepSize (const LatticeGradient &dir) const
	Override to return maximum safe step size along a given direction. Steps can be arbitrarily large by default.

double	sync (double x) const
	All processes minimize together; make sure scalars are in sync to round-off error.

void	calculateStress ()
	calculate current stress (in Eh/a0^3 units) and store to IonInfo::stress

double	minimize (const MinimizeParams &params)
	minor addition to Minimizable::minimize to invoke charge analysis at final positions

Public Member Functions inherited from Minimizable< LatticeGradient >
double	minimize (const MinimizeParams &params)
	Minimize this objective function with algorithm controlled by params and return the minimized value.

void	fdTest (const MinimizeParams &params)

Detailed Description

Lattice minimizer.

Member Function Documentation

bool LatticeMinimizer::report ( int iter )

virtual

Override for optional processing/reporting after each/every few iterations It should return whether the state was modified

The documentation for this class was generated from the following file: