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ElecMinimizer.h File Reference
#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)
 band structure minimization
 
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