DiisMixer.hpp

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#ifndef DIIS_MIXER_DEFINED
#define DIIS_MIXER_DEFINED
 
#include <mixers/Mixer.hpp>
 
#include <util/SharedPointer.hpp>
 
#include <util/Tensor.hpp>
 
namespace sisi4s {
template <typename F>
class DiisMixer : public Mixer<F> {
public:
  MIXER_REGISTRAR_DECLARATION(DiisMixer);
  DiisMixer(Algorithm *algorithm);
  virtual ~DiisMixer();
 
  virtual void append(const PTR(FockVector<F>) &A, const PTR(FockVector<F>) &R);
  virtual PTR(const FockVector<F>) get();
  virtual PTR(const FockVector<F>) getResiduum();
 
  PTR(FockVector<F>) next;
 
  PTR(FockVector<F>) nextResiduum;
 
  std::vector<PTR(FockVector<F>)> amplitudes;
  std::vector<PTR(FockVector<F>)> residua;
 
  PTR(Tensor<F>) B;
 
  int nextIndex;
 
  int count;
};
} // namespace sisi4s
 
#endif