TwoCenterIntegralContainer.h

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#ifndef SPARROW_TWOCENTERINTEGRALCONTAINER_H
#define SPARROW_TWOCENTERINTEGRALCONTAINER_H

#include "Global2c2eTerms.h"
#include <Utils/Typenames.h>
#include <memory>
#include <utility>
#include <vector>

namespace Scine {

namespace Sparrow {

namespace nddo {
class ElementParameters;
namespace multipole {
class Global2c2eMatrix;
}

class TwoCenterIntegralContainer {
 public:
  using integralMatrix_t = std::shared_ptr<multipole::Global2c2eMatrix>;
  using Container = std::vector<std::vector<integralMatrix_t>>;

  TwoCenterIntegralContainer(const Utils::ElementTypeCollection& elements, const Utils::PositionCollection& positions,
                             const ElementParameters& ep);
  void initialize();
  void update(Utils::DerivativeOrder order);

  void set(unsigned int a, unsigned int b, integralMatrix_t mat) {
    matrices_[a][b] = std::move(mat);
  }

  integralMatrix_t get(unsigned int a, unsigned int b) const {
    // NB: TwoElectronMatrix designed such that always called with a<b.
    return matrices_[a][b];
  }

 private:
  // Initializes the matrix corresponding to a given atom pair.
  void initializePair(unsigned int i, unsigned int j);
  // Updates the matrix corresponding to a given atom pair.
  void updatePair(unsigned int i, unsigned int j, Utils::DerivativeOrder order);

  multipole::Global2c2eTerms terms_;
  const ElementParameters& elementParameters_;
  Container matrices_;
  unsigned int nAtoms_;
  const Utils::ElementTypeCollection& elementTypes_;
  const Utils::PositionCollection& positions_;
};

} // namespace nddo

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_TWOCENTERINTEGRALCONTAINER_H