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IonicMinimizer.h File Reference
#include <core/RadialFunction.h>
#include <core/Minimize.h>
#include <core/matrix3.h>

Classes

struct  IonicGradient
 Vector space entry for ionic minimization (forces) More...
 
class  IonicMinimizer
 Ionic minimizer. More...
 

Functions

void axpy (double alpha, const IonicGradient &x, IonicGradient &y)
 accumulate operation: Y += alpha*X
 
double dot (const IonicGradient &x, const IonicGradient &y)
 inner product
 
IonicGradient clone (const IonicGradient &x)
 create a copy
 
void randomize (IonicGradient &x)
 initialize with random numbers
 
IonicGradient operator* (const matrix3<> &, const IonicGradient &)
 coordinate transformations
 

Detailed Description

Class IonicMinimizer and helpers