CcsdDiagrammaticDecomposition.hpp

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#ifndef CCSD_DIAGRAMMATIC_DECOMPOSITION
#define CCSD_DIAGRAMMATIC_DECOMPOSITION
 
#include <algorithms/Algorithm.hpp>
#include <math/Vector.hpp>
#include <vector>
#include <string>
 
namespace sisi4s {
class CcsdDiagrammaticDecomposition : public Algorithm {
public:
  ALGORITHM_REGISTRAR_DECLARATION(CcsdDiagrammaticDecomposition);
  CcsdDiagrammaticDecomposition(std::vector<Argument> const &argumentList);
  virtual ~CcsdDiagrammaticDecomposition();
  virtual void run();
 
protected:
  void evaluateEnergy(std::string diagramType,
                      Tensor<double> &deltaabij,
                      Tensor<double> &deltaai,
                      Tensor<double> &Rabij,
                      Tensor<double> &Rai);
  void
  sliceIntoResiduum(Tensor<double> &Rxyij, int a, int b, Tensor<double> &Rabij);
};
} // namespace sisi4s
#endif