ci.h

#ifndef _chemistry_qc_ci_ci_h
#define _chemistry_qc_ci_ci_h
 
#include <chemistry/qc/nbody/nbwfn.h>
#include "mpqc/ci/ci.hpp"
 
namespace sc {
 
 
  class CI: public ManyBodyWavefunction {
    public:
 
      CI(const Ref<KeyVal> &kv);
      CI(StateIn&);
      void save_data_state(StateOut &so);
      virtual ~CI();
 
      void print(std::ostream& os=ExEnv::out0()) const;
 
      int value_implemented() const;
 
      void compute();
 
      int nelectron();
      double magnetic_moment() const;
      RefSymmSCMatrix density();
 
    private:
      mpqc::ci::Config config_;
      std::vector<double> E_;
      static std::vector<double> compute(const Ref<RefWavefunction> &ref,
                                         const mpqc::ci::Config& config);
  };
 
  // end of addtogroup ChemistryElectronicStructureNBody
 
}
 
#endif
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: