MoReader.hpp

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#ifndef _NWCHEM_MOVECS_READER_DEFINED
#define _NWCHEM_MOVECS_READER_DEFINED
 
#include <algorithms/Algorithm.hpp>
#include <vector>
#include <map>
#include <string>
 
namespace sisi4s {
 
class MoReader : public Algorithm {
public:
  ALGORITHM_REGISTRAR_DECLARATION(MoReader);
  MoReader(std::vector<Argument> const &argumentList)
      : Algorithm(argumentList) {}
  ~MoReader() {}
  virtual void run();
 
  static std::map<std::string, std::map<std::string, std::string>>
      DEFAULT_SCALINGS, DEFAULT_REORDER;
 
  static std::vector<std::string> BACKENDS;
  const std::string PSI4 = "psi4", NWCHEM = "nwchem", TURBOMOLE = "turbomole";
};
 
} // namespace sisi4s
 
#endif