SymMolecule.h

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#ifndef SYM_MOLECULE_H
#define SYM_MOLECULE_H

#include <iostream>
#include "Molecule.h"

// not part of our namespace
namespace CheMPS2 {  class Hamiltonian; }

namespace doci {

class Sym_Molecule: public Molecule
{
    public:
        Sym_Molecule(std::string filename);

        Sym_Molecule(const Sym_Molecule &);

        virtual ~Sym_Molecule();

        Sym_Molecule* clone() const;

        Sym_Molecule* move();

        double getT(int, int) const;

        double getV(int, int, int, int) const;

        double HF_Energy() const;

        double get_nucl_rep() const;

        unsigned int get_n_sp() const;

        unsigned int get_n_electrons() const;

        CheMPS2::Hamiltonian& getHamObject() const;

        CheMPS2::Hamiltonian& getHamObject();

    private:

        std::unique_ptr<CheMPS2::Hamiltonian> ham;
};

}

#endif /* SYM)MOLECULE_H */

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