Ionic minimizer. More...

#include <IonicMinimizer.h>

Inheritance diagram for IonicMinimizer:

Public Member Functions
	IonicMinimizer (Everything &e, bool dynamicsMode=false)

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

double	compute (IonicGradient grad, IonicGradient 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 (IonicGradient &)
	Constrain search directions to the space of free directions for minimize.

double	safeStepSize (const IonicGradient &dir) const
	enforces IonicMinimizer::maxAtomTestDisplacement on test step size

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

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

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

void	fdTest (const MinimizeParams &params)

Static Public Attributes
static const double	maxAtomTestDisplacement
	maximum allowed atom displacement in test step

static const double	maxWfnsDragDisplacement
	maximum atom displacement for which wavefunction drag is allowed

Detailed Description

Ionic minimizer.

Member Function Documentation

bool IonicMinimizer::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: