#include <core/Minimize.h>

Classes
struct	ElecGradient
	Vector space entry for electronic minimization. More...

class	ElecMinimizer
	Variational total energy minimizer for electrons. More...

Functions
void	axpy (double alpha, const ElecGradient &x, ElecGradient &y)
	accumulate operation: y += alpha*x

double	dot (const ElecGradient &x, const ElecGradient &y, double *auxContrib=0)
	inner product (optionally retrieve auxiliary contribution)

ElecGradient	clone (const ElecGradient &x)
	create a copy

void	randomize (ElecGradient &x)
	Initialize to random numbers.

void	bandMinimize (Everything &e, bool updateVxx=true, bool isInner=false)
	band structure minimization. Update ACE representation of exact exchange operator Vxx if updateVxx = true.

void	elecMinimize (Everything &e)
	minimize electonic system

void	elecFluidMinimize (Everything &e)
	minimize electrons and fluid in a gummel loop if necessary

void	convergeEmptyStates (Everything &e)
	run bandMinimize to converge empty states (usually called from SCF / total energy calculations)

Detailed Description

Classes