KlopmanParameter.h

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#ifndef SPARROW_KLOPMANPARAMETER_H
#define SPARROW_KLOPMANPARAMETER_H

#include "Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/multipoleTypes.h"
#include <array>

namespace Scine {
namespace Sparrow {
namespace nddo {
namespace multipole {

class KlopmanParameter {
 public:
  KlopmanParameter();

  void reset();

  void set(MultipolePair type, double value) {
    K_.at(static_cast<unsigned>(type)) = value;
  }

  double get(MultipolePair type) const {
    return K_.at(static_cast<unsigned>(type));
  }

  void generateUpToS(double gss);
  void generateUpToP(double gss, double hsp, double D1sp, double hpp, double D2pp);
  void generateUpToD(double gss, double hsp, double D1sp, double hpp, double D2pp, double F0dd, double G1pd,
                     double D1pd, double G2sd, double D2sd, double F2dd, double D2dd);

 private:
  double findRootVar1(double D, double shift);
  double findRootVar2(double D, double shift);
  double findRootVar2Wrong(double D, double shift);

  static_assert(static_cast<std::underlying_type<MultipolePair>::type>(MultipolePair::dd0) == 7,
                "Multipole pair type enum has changed value layout");
  std::array<double, 8> K_;
};

} // namespace multipole
} // namespace nddo
} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_KLOPMANPARAMETER_H