UccsdAmplitudesFromCoulombIntegrals.hpp

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#ifndef ___CLUSTERSINGLESDOUBLESALGORITHM_DEFINED_PEACE
#define ___CLUSTERSINGLESDOUBLESALGORITHM_DEFINED_PEACE
 
#include <algorithms/ClusterSinglesDoublesAlgorithm.hpp>
#include <vector>
#include <algorithm>
#include <memory>
#include <string>
 
namespace sisi4s {
class UccsdAmplitudesFromCoulombIntegrals
    : public ClusterSinglesDoublesAlgorithm {
public:
  ALGORITHM_REGISTRAR_DECLARATION(UccsdAmplitudesFromCoulombIntegrals);
  UccsdAmplitudesFromCoulombIntegrals(
      std::vector<Argument> const &argumentList);
  virtual ~UccsdAmplitudesFromCoulombIntegrals();
 
  virtual void run();
  virtual std::string getAbbreviation() { return "Uccsd"; }
 
protected:
  virtual PTR(FockVector<double>)
  getResiduum(const int iteration,
              const PTR(const FockVector<double>) &amplitudes);
 
  bool usingIntermediates;
  bool onlyPpl;
 
  virtual PTR(FockVector<complex>)
  getResiduum(const int iteration,
              const PTR(const FockVector<complex>) &amplitudes);
 
  template <typename F>
  PTR(FockVector<F>)
  getResiduumTemplate(const int iteration,
                      const PTR(const FockVector<F>) &amplitudes);
};
 
} // namespace sisi4s
 
#endif