LatticeMinimizer Class Reference

Inheritance diagram for LatticeMinimizer:

Public Member Functions
	LatticeMinimizer (Everything &)
void	step (const matrix3<> &dir, double alpha)
	Move the state in parameter space along direction dir with scale alpha.
double	compute (matrix3<> *grad)
	Returns the objective function at the current state and store the gradient in grad, if non-null.
matrix3	precondition (const matrix3<> &grad)
bool	report (int iter)
void	constrain (matrix3<> &)
double	sync (double x) const
	All processes minimize together; make sure scalars are in sync to round-off error.
std::vector< double >	calculateStress ()
	Calculates the stresses along the strain directions.
void	restore ()
	Restores the lattice to the original state (i.e. strain=0)
Public Member Functions inherited from Minimizable< matrix3<> >
double	minimize (const MinimizeParams &params)
	Minimize this objective function with algorithm controlled by params and return the minimized value.
void	fdTest (const MinimizeParams &params)

Public Attributes
std::vector< matrix3<> >	strainBasis

Friends
struct	IonDynamics

Member Function Documentation

void LatticeMinimizer::constrain ( matrix3<> &  )

virtual

Constrain an arbitrary vector to the space of free directions for minimize. Used only to generate a random direction for fdTest within the valid minimization subspace.

Reimplemented from Minimizable< matrix3<> >.

matrix3 LatticeMinimizer::precondition ( const matrix3<> &  grad )

virtual

Override to enable preconditioning: return the preconditioned gradient, given the gradient The last call to compute() is guaranteed to be at the same position, so a cached result may be returned

Reimplemented from Minimizable< matrix3<> >.

bool LatticeMinimizer::report ( int  iter )

virtual

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

Reimplemented from Minimizable< matrix3<> >.

Member Data Documentation

std::vector<matrix3<> > LatticeMinimizer::strainBasis

Set of independent directions in the space of all allowed strains. Their span is consistent with symmetries and truncation (if any).

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

• electronic/LatticeMinimizer.h