CcsdEnergyFromCoulombIntegrals.hpp

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#ifndef CCSD_ENERGY_FROM_COULOMB_INTEGRALS_DEFINED
#define CCSD_ENERGY_FROM_COULOMB_INTEGRALS_DEFINED
 
#include <algorithms/ClusterSinglesDoublesAlgorithm.hpp>
 
namespace sisi4s {
// this algorithm is now based on the ClusterSinglesDoublesAlgorithm
// inheriting its iteration and slicing functionality.
// Only the abstract (left out) methods getAbbreviation and iterate have
// to be implemented.
class CcsdEnergyFromCoulombIntegrals : public ClusterSinglesDoublesAlgorithm {
public:
  ALGORITHM_REGISTRAR_DECLARATION(CcsdEnergyFromCoulombIntegrals);
  CcsdEnergyFromCoulombIntegrals(std::vector<Argument> const &argumentList);
  virtual ~CcsdEnergyFromCoulombIntegrals();
 
  virtual std::string getAbbreviation() { return "Ccsd"; }
 
  static int64_t constexpr DEFAULT_SLICE_SIZE = -1;
  static int64_t constexpr DEFAULT_DISTINGUISHABLE = 0;
 
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);
};
} // namespace sisi4s
 
#endif