SecondOrderFock.h

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#ifndef SPARROW_DFTB_SECONDORDERFOCK_H
#define SPARROW_DFTB_SECONDORDERFOCK_H

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

namespace Scine {
namespace Sparrow {

namespace dftb {

class SecondOrderFock : public ScfFock {
 public:
  explicit SecondOrderFock(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;

  template<Utils::DerivativeOrder O>
  Utils::AutomaticDifferentiation::Value1DType<O> gamma(int a, int b) const;

 protected:
 private:
  void completeH() override;
  void constructG(Utils::DerivativeOrder order) override;
  template<Utils::DerivativeOrder O>
  void constructG();
  template<Utils::Derivative O>
  void addSecondOrderDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<O>& derivatives) const;

  Eigen::MatrixXd G;               // Gamma matrix
  Utils::MatrixWithDerivatives dG; // Derivative of G matrix elements
};

} // namespace dftb

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_DFTB_SECONDORDERFOCK_H