OverlapMatrix.h

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#ifndef SPARROW_OVERLAPMATRIX_H
#define SPARROW_OVERLAPMATRIX_H

#include "AtomPairOverlap.h"
#include <Utils/DataStructures/MatrixWithDerivatives.h>
#include <Utils/Scf/MethodInterfaces/OverlapCalculator.h>
#include <Utils/Typenames.h>

namespace Scine {

namespace Utils {
class AtomsOrbitalsIndexes;
} // namespace Utils

namespace Sparrow {
namespace nddo {
class ElementParameters;

class OverlapMatrix : public Utils::OverlapCalculator {
 public:
  OverlapMatrix(const Utils::ElementTypeCollection& elements, const Utils::PositionCollection& positions,
                const Utils::AtomsOrbitalsIndexes& aoIndexes, const ElementParameters& elementParameters);
  void calculateOverlap(Utils::DerivativeOrder highestRequiredOrder) override;
  const Utils::MatrixWithDerivatives& getOverlap() const override;
  void reset() override;

 private:
  Utils::MatrixWithDerivatives S_;
  const Utils::ElementTypeCollection& elementTypes_;
  const Utils::PositionCollection& positions_;
  const Utils::AtomsOrbitalsIndexes& aoIndexes_;
  const ElementParameters& elementParameters_;
  AtomPairOverlap<Utils::DerivativeOrder::One> pairOverlapFirstOrder_;
  AtomPairOverlap<Utils::DerivativeOrder::Zero> pairOverlapZeroOrder_;
  AtomPairOverlap<Utils::DerivativeOrder::Two> pairOverlapSecondOrder_;
  int nAOs_ = 0;
  int nAtoms_ = 0;
};

} // namespace nddo

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_OVERLAPMATRIX_H