UccsdtAmplitudesFromCoulombIntegrals.hpp

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#ifndef UCCSDT_FROM_COULOMB_INTEGRALS_DEFINED
#define UCCSDT_FROM_COULOMB_INTEGRALS_DEFINED
 
#include <algorithms/ClusterSinglesDoublesTriplesAlgorithm.hpp>
#include <vector>
#include <algorithm>
#include <memory>
#include <string>
 
namespace sisi4s {
class UccsdtAmplitudesFromCoulombIntegrals
    : public ClusterSinglesDoublesTriplesAlgorithm {
public:
  ALGORITHM_REGISTRAR_DECLARATION(UccsdtAmplitudesFromCoulombIntegrals);
  UccsdtAmplitudesFromCoulombIntegrals(
      std::vector<Argument> const &argumentList);
  virtual ~UccsdtAmplitudesFromCoulombIntegrals();
 
  virtual void run();
  virtual std::string getAbbreviation() { return "Uccsdt"; }
 
protected:
  virtual PTR(FockVector<double>)
  getResiduum(const int iteration,
              const PTR(const FockVector<double>) &amplitudes);
 
  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);
 
  template <typename F>
  PTR(FockVector<F>) getResiduumSth(const int iteration,
                                    const PTR(const FockVector<F>) &amplitudes);
};
 
} // namespace sisi4s
 
#endif