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LatticeMinimizer Class Reference

Lattice minimizer. More...

#include <LatticeMinimizer.h>

Inheritance diagram for LatticeMinimizer:
Minimizable< LatticeGradient >

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)


class IonDynamics

Detailed Description

Lattice minimizer.

Member Function Documentation

bool LatticeMinimizer::report ( int  iter)

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

Reimplemented from Minimizable< LatticeGradient >.

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