Inheritance diagram for InverseKohnSham:

Public Member Functions
	InverseKohnSham (Everything &)

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

double	compute (ScalarFieldArray *grad)
	Returns the objective function at the current state and store the gradient in grad, if non-null.

ScalarFieldArray	precondition (const ScalarFieldArray &grad)

void	constrain (ScalarFieldArray &dir)

bool	report (int iter)

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< ScalarFieldArray >
double	minimize (const MinimizeParams &params)
	Minimize this objective function with algorithm controlled by params and return the minimized value.

void	fdTest (const MinimizeParams &params)

Member Function Documentation

void InverseKohnSham::constrain ( ScalarFieldArray & )

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< ScalarFieldArray >.

ScalarFieldArray InverseKohnSham::precondition ( const ScalarFieldArray & 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< ScalarFieldArray >.

bool InverseKohnSham::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< ScalarFieldArray >.

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

electronic/InverseKohnSham.h

Public Member Functions

Member Function Documentation