20 #ifndef JDFTX_ELECTRONIC_BANDMINIMIZER_H 21 #define JDFTX_ELECTRONIC_BANDMINIMIZER_H 23 #include <electronic/common.h> 25 #include <electronic/ColumnBundle.h> double compute(ColumnBundle *grad, ColumnBundle *Kgrad)
Returns the objective function at the current state and store the gradient in grad and preconditioned...
BandMinimizer(Everything &e, int q)
Construct band-structure minimizer for quantum number q.
Definition: BandMinimizer.h:27
void constrain(ColumnBundle &)
Constrain search directions to the space of free directions for minimize.
Definition: Everything.h:41
Definition: ElecVars.h:30
Nonlinear minimization templates.
Definition: ElecInfo.h:49
Definition: Minimize.h:46
void step(const ColumnBundle &dir, double alpha)
Move the state in parameter space along direction dir with scale alpha.
Definition: ColumnBundle.h:30