nbwfn.h

//
// nbwfn.h
//
// Copyright (C) 2012 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
 
#ifdef __GNUG__
//#pragma interface // LLVM, Intel also define __GNUG__
#endif
 
#ifndef _mpqc_src_lib_chemistry_qc_nbody_nbwfn_h
#define _mpqc_src_lib_chemistry_qc_nbody_nbwfn_h
 
#include <chemistry/qc/nbody/ref.h>
 
namespace sc {
 
 
  class ManyBodyWavefunction : public Wavefunction {
    public:
      ManyBodyWavefunction(const Ref<KeyVal>& kv);
      ManyBodyWavefunction(StateIn&);
      virtual ~ManyBodyWavefunction();
      void save_data_state(StateOut&);
 
      const Ref<WavefunctionWorld>& world() const { return world_; }
      const Ref<RefWavefunction>& refwfn() const { return refwfn_; }
 
      double ref_energy() { return refwfn_->energy(); }
      double corr_energy() {
        return energy() - ref_energy();
      }
 
      void print(std::ostream& o=ExEnv::out0()) const;
 
      void purge();
      void obsolete();
 
      void symmetry_changed();
      void set_desired_value_accuracy(double acc);
 
      static double ref_to_corr_acc() {
        return 0.01; // reference need to compute 100 times more precisely than this object. totally empirical.
      }
 
    private:
      static ClassDesc class_desc_;
 
      Ref<WavefunctionWorld> world_;
      Ref<RefWavefunction> refwfn_;
  };
 
  // end of addtogroup ChemistryElectronicStructureNBody
 
} // end of namespace sc
 
#endif // end of header guard
 
 
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// mode: c++
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