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, diagMatrix KE_V)
	Returns the objective function at the current state and store the gradient in grad and preconditioned gradient in Kgrad, if non-null.

diagMatrix	precondition (const diagMatrix &grad)

Public Member Functions inherited from Minimizable< diagMatrix >
virtual bool	report (int iter)

virtual void	constrain (diagMatrix &)
	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 diagMatrix &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

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

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

Public Member Functions