InvertKS Class Reference

Invert Kohn-Sham equations to get effective potential for a given electron density. More...

#include <RadialSchrodinger.h>

Inheritance diagram for InvertKS:

Public Member Functions
	InvertKS (const RadialFunctionR &nTarget)
	Initialize for a given target electron density nTarget.
RadialFunctionR	getTau ()
	Get the orbital KE density.
void	step (const diagMatrix &dV, double alpha)
	Move the state in parameter space along direction dir with scale alpha.
double	compute (diagMatrix *E_V)
	Returns the objective function at the current state and store the gradient in grad, if non-null.
diagMatrix	precondition (const diagMatrix &grad)
Public Member Functions inherited from Minimizable< diagMatrix >
virtual bool	report (int iter)
virtual void	constrain (diagMatrix &)
virtual double	sync (double x) const
	Override to synchronize scalars over MPI processes (if the same minimization is happening in sync over many processes)
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

Invert Kohn-Sham equations to get effective potential for a given electron density.

Member Function Documentation

diagMatrix InvertKS::precondition ( const diagMatrix &  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< diagMatrix >.

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

• electronic/RadialSchrodinger.h