MoldenFileGenerator.h

Go to the documentation of this file.

#ifndef SPARROW_MOLDENFILEGENERATOR_H
#define SPARROW_MOLDENFILEGENERATOR_H

#include <Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/GeneralTypes.h>
#include <Utils/DataStructures/AtomicGtos.h>
#include <Eigen/Core>
#include <map>
#include <memory>
#include <ostream>
namespace Scine {
namespace Sparrow {
class GenericMethodWrapper;
class MoldenFileGenerator {
 public:
  explicit MoldenFileGenerator(const GenericMethodWrapper& calculator);
  ~MoldenFileGenerator() = default;

  void generateWavefunctionInformation(std::ostream& out) const;

 private:
  void generateAtomBlock(std::ostream& out) const;
  void generateGTOBlock(std::ostream& out) const;
  void generateMolecularOrbitalsBlock(std::ostream& out) const;
  void writeMOBlock(std::ostream& out, Eigen::MatrixXd moMatrix, const std::vector<int>& filledOrb,
                    const std::vector<double>& moEnergies, const std::string& spin) const;
  const GenericMethodWrapper& calculator_;
  static std::map<int, nddo::GeneralTypes::orb_t> indexMap_;
};
} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_MOLDENFILEGENERATOR_H