Variational total energy minimizer for electrons. More...

#include <ElecMinimizer.h>

Inheritance diagram for ElecMinimizer:

Public Member Functions
	ElecMinimizer (Everything &e)

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

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

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

Public Member Functions inherited from Minimizable< ElecGradient >
virtual double	safeStepSize (const ElecGradient &dir) const
	Override to return maximum safe step size along a given direction. Steps can be arbitrarily large by default.

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

Variational total energy minimizer for electrons.

Member Function Documentation

bool ElecMinimizer::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: