NDDOInitializer.h

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#ifndef SPARROW_NDDOINITIALIZER_H
#define SPARROW_NDDOINITIALIZER_H

#include <Sparrow/Implementations/Nddo/Parameters.h>
#include <Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/oneCenterIntegralContainer.h>
#include <Sparrow/Implementations/Nddo/Utils/ParameterUtils/ElementPairParameters.h>
#include <Sparrow/Implementations/Nddo/Utils/ParameterUtils/ElementParameters.h>
#include <Utils/DataStructures/AtomsOrbitalsIndexes.h>
#include <Utils/Scf/MethodInterfaces/StructureDependentInitializer.h>
#include <string>
#include <vector>

namespace Scine {
namespace Sparrow {

namespace nddo {

class NDDOInitializer : public Utils::StructureDependentInitializer {
 public:
  explicit NDDOInitializer(BasisFunctions basisFunctions = BasisFunctions::spd, bool hasDiatomicParameters = true)
    : basisFunctions_(basisFunctions), hasDiatomicParameters_(hasDiatomicParameters){};

  void applyRawParameters(const Utils::ElementTypeCollection& elements);
  void readParameters(const std::string& parameterPath);
  void saveParameters(const std::string& fileName);
  void initialize(const Utils::ElementTypeCollection& elements) override;

  Utils::AtomsOrbitalsIndexes getAtomsOrbitalsIndexes() const override;
  unsigned getNumberElectronsForUnchargedSpecies() const override;
  std::vector<double> getCoreCharges() const override;
  bool unrestrictedCalculationPossible() const override;

  Parameters& getRawParameters();
  const Parameters& getRawParameters() const;

  const ElementParameters& getElementParameters();
  const ElementPairParameters& getElementPairParameters();
  const OneCenterIntegralContainer& getOneCenterIntegrals();

  BasisFunctions getBasisFunctions() const;

 private:
  ElementParameters elementParameters_;
  ElementPairParameters elementPairParameters_;
  OneCenterIntegralContainer oneCenterIntegrals_;
  Parameters rawParameters_;

  unsigned int nElectronsForUnchargedSpecies_ = 0;
  std::vector<double> coreCharges_;
  Utils::AtomsOrbitalsIndexes aoIndexes_;

  BasisFunctions basisFunctions_;
  bool hasDiatomicParameters_;
};

} // namespace nddo
} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_NDDOINITIALIZER_H