20 #ifndef JDFTX_ELECTRONIC_INVERSEKOHNSHAM_H 21 #define JDFTX_ELECTRONIC_INVERSEKOHNSHAM_H 25 #include <electronic/common.h> 38 double sync(
double x)
const;
44 std::shared_ptr<class InvertChi> invertChi;
47 #endif // JDFTX_ELECTRONIC_INVERSEKOHNSHAM_H std::vector< ScalarField > ScalarFieldArray
dynamic size collection of real space scalar fields
Definition: ScalarFieldArray.h:32
void step(const ScalarFieldArray &dir, double alpha)
Move the state in parameter space along direction dir with scale alpha.
void constrain(ScalarFieldArray &dir)
double compute(ScalarFieldArray *grad)
Returns the objective function at the current state and store the gradient in grad, if non-null.
Definition: Everything.h:41
Nonlinear minimization templates.
classes ScalarFieldArray, ScalarFieldTildeArray and just enough operators to enable CG w...
Special class for storing real reciprocal-space kernels encountered ever so often for convolutions...
Definition: ScalarField.h:177
double sync(double x) const
All processes minimize together; make sure scalars are in sync to round-off error.
Definition: Minimize.h:45
ScalarFieldArray precondition(const ScalarFieldArray &grad)
Definition: InverseKohnSham.h:27