JDFTx  1.7.0
ElecMinimizer.h File Reference
#include <core/Minimize.h>


struct  ElecGradient
 Vector space entry for electronic minimization. More...
class  ElecMinimizer
 Variational total energy minimizer for electrons. More...


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

ElecMinimizer and helpers