Local2c2eIntegralCalculator.h

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#ifndef SPARROW_LOCAL2C2EINTEGRALCALCULATOR_H
#define SPARROW_LOCAL2C2EINTEGRALCALCULATOR_H

#include "MultipoleMultipoleInteractionContainer.h"
#include "multipoleTypes.h"
#include <array>
#include <list>

namespace Scine {
namespace Sparrow {

namespace nddo {

namespace multipole {
class ChargeSeparationParameter;
class KlopmanParameter;

class Local2c2eIntegralCalculator {
 public:
  struct LocalTerm {
    double f;
    MultipolePair p1, p2;
    Multipole m1, m2;
  };

  using LocalTerms = std::list<LocalTerm>;
  using LocalTermArray = std::array<std::array<LocalTerms, 40>, 40>;

  template<Utils::DerivativeOrder O>
  Utils::AutomaticDifferentiation::Value1DType<O> static getIntegral(
      GeneralTypes::twoElIntegral_t t1, GeneralTypes::twoElIntegral_t t2, double R, const ChargeSeparationParameter& D1,
      const ChargeSeparationParameter& d2, const KlopmanParameter& rho1, const KlopmanParameter& rho2);

  template<Utils::DerivativeOrder O>
  Utils::AutomaticDifferentiation::Value1DType<O> static getIntegral(int t1, int t2, double R,
                                                                     const ChargeSeparationParameter& D1,
                                                                     const ChargeSeparationParameter& d2,
                                                                     const KlopmanParameter& rho1,
                                                                     const KlopmanParameter& rho2);

 private:
  static LocalTermArray setUpTerms();
  static std::list<std::pair<double, Multipole>> getMultipoles(GeneralTypes::twoElIntegral_t t, bool hasD);
};

} // namespace multipole

} // namespace nddo

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_LOCAL2C2EINTEGRALCALCULATOR_H