#include <electronic/IonicMinimizer.h>
Classes | |
struct | LatticeGradient |
Vector-space entry for lattice minimization (stress and forces): More... | |
class | LatticeMinimizer |
Lattice minimizer. More... | |
Functions | |
void | axpy (double alpha, const LatticeGradient &x, LatticeGradient &y) |
accumulate operation: Y += alpha*X | |
double | dot (const LatticeGradient &x, const LatticeGradient &y) |
inner product | |
LatticeGradient | clone (const LatticeGradient &x) |
create a copy | |
void | randomize (LatticeGradient &x) |
initialize with random numbers | |
Class LatticeMinimizer and related definitions