Minimizable< Vector > Struct Template Reference

#include <Minimize.h>

Public Member Functions
virtual void	step (const Vector &dir, double alpha)=0
	Move the state in parameter space along direction dir with scale alpha.
virtual double	compute (Vector *grad, Vector *Kgrad)=0
	Returns the objective function at the current state and store the gradient in grad and preconditioned gradient in Kgrad, if non-null.
virtual bool	report (int iter)
virtual void	constrain (Vector &)
	Constrain search directions to the space of free directions for minimize.
virtual double	sync (double x) const
	Override to synchronize scalars over MPI processes (if the same minimization is happening in sync over many processes)
virtual double	safeStepSize (const Vector &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

template<typename Vector>
struct Minimizable< Vector >

Interface (abstract base class) for the minimization algorithm template

Template Parameters

Vector

A data type that represents a direction in the tangent space of the parameter manifold, which must have the following functions/operators defined: Vector& operator*=(double); (scalar multiply) void axpy(double alpha, const Vector& X, Vector& Y); (accumulate operation: Y += alpha*X) double dot(const Vector& X, const Vector& Y); (inner product) Vector clone(const Vector& X); (create a copy) void randomize(Vector&); (initialize with random numbers, used for auto-fdtests)

Member Function Documentation

fdTest()

template<typename Vector >

void Minimizable< Vector >::fdTest

(

const MinimizeParams &

params

)

Checks the consistency of the value and gradient returned by compute. params is used primarily to control output

report()

template<typename Vector >

virtual bool Minimizable< Vector >::report ( int  iter )

inlinevirtual

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

Reimplemented in WannierMinimizer, NonlinearPCM, LatticeMinimizer, IonicMinimizer, and ElecMinimizer.

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The documentation for this struct was generated from the following files:

• core/Minimize.h
• core/Minimize_lBFGS.h