JDFTx  1.7.0
ElecMinimizer Class Reference

Variational total energy minimizer for electrons. More...

#include <ElecMinimizer.h>

Inheritance diagram for ElecMinimizer:
Minimizable< ElecGradient >

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

◆ report()

bool ElecMinimizer::report ( int  iter)

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

Reimplemented from Minimizable< ElecGradient >.

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