ThirdOrderFock.h

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#ifndef SPARROW_DFTB_THIRDORDERFOCK_H
#define SPARROW_DFTB_THIRDORDERFOCK_H

#include "DFTBCommon.h"
#include "ScfFock.h"
#include <Utils/DataStructures/MatrixWithDerivatives.h>
#include <Eigen/Core>
#include <vector>

namespace Scine {
namespace Sparrow {

namespace dftb {

class ThirdOrderFock : public ScfFock {
 public:
  explicit ThirdOrderFock(ZeroOrderMatricesCalculator& matricesCalculator, const Utils::ElementTypeCollection& elements,
                          const Utils::PositionCollection& positions, const DFTBCommon::AtomicParameterContainer& atomicPar,
                          const DFTBCommon::DiatomicParameterContainer& diatomicPar, const Utils::DensityMatrix& densityMatrix,
                          const Eigen::MatrixXd& energyWeightedDensityMatrix, std::vector<double>& atomicCharges,
                          const std::vector<double>& coreCharges, const Utils::AtomsOrbitalsIndexes& aoIndexes,
                          const Eigen::MatrixXd& overlapMatrix, const bool& unrestrictedCalculationRunning);

  void initialize() override;
  double calculateElectronicEnergy() const override;
  void addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::Derivative::First>& derivatives) const override;
  void addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::Derivative::SecondAtomic>& derivatives) const override;
  void addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::Derivative::SecondFull>& derivatives) const override;
  Eigen::MatrixXd getGammaMatrix() const;

 protected:
 private:
  void completeH() override;
  void constructG(Utils::DerivativeOrder order) override;
  template<Utils::DerivativeOrder O>
  void constructG();
  template<Utils::DerivativeOrder O>
  void gammah(int a, int b, Utils::AutomaticDifferentiation::Value1DType<O>& gamma,
              Utils::AutomaticDifferentiation::Value1DType<O>& Gab, Utils::AutomaticDifferentiation::Value1DType<O>& Gba) const;
  template<Utils::DerivativeOrder O>
  void hFactor(double Ua, double Ub, const Utils::AutomaticDifferentiation::Value1DType<O>& R,
               Utils::AutomaticDifferentiation::Value1DType<O>& h, Utils::AutomaticDifferentiation::Value1DType<O>& dhdU) const;
  template<Utils::Derivative O>
  void addThirdOrderDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<O>& derivatives) const;

  Eigen::MatrixXd g;               // gamma matrix
  Eigen::MatrixXd G;               // Gamma matrix
  Utils::MatrixWithDerivatives dG; // Derivative of G matrix elements
  Utils::MatrixWithDerivatives dg; // Derivative of gamma matrix elements, dgab/dRb
  const double zeta;
};

} // namespace dftb

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_DFTB_THIRDORDERFOCK_H