union.h

//
// union.h
//
// Copyright (C) 2009 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.
//
 
#ifndef _mpqc_src_lib_chemistry_qc_basis_union_h
#define _mpqc_src_lib_chemistry_qc_basis_union_h
 
#include <chemistry/qc/basis/basis.h>
 
namespace sc {
 
  class UnionBasisSet: public GaussianBasisSet {
 
    public:
 
      UnionBasisSet(const Ref<KeyVal>&);
      UnionBasisSet(StateIn&);
      UnionBasisSet(const Ref<GaussianBasisSet>& bs1,
                    const Ref<GaussianBasisSet>& bs2);
 
      void save_data_state(StateOut&);
 
      const Ref<GaussianBasisSet>& basis1() const;
      const Ref<GaussianBasisSet>& basis2() const;
 
      enum Basis12 { Basis1=1, Basis2=2, Basis1_and_Basis2=12 };
      Basis12 shell_to_basis(int s) const;
      Basis12 function_to_basis(int f) const;
 
    private:
 
      Ref<GaussianBasisSet> basis1_;
      Ref<GaussianBasisSet> basis2_;
 
      // maps shell to the basis from which it came from
      std::vector<int> shell_to_basis_;
      // maps function to the basis from which it came from
      std::vector<int> function_to_basis_;
 
      void sum(const Ref<GaussianBasisSet>& A,
               const Ref<GaussianBasisSet>& B);
 
      // set to 1 to debug
      static int debug() { return 0; }
 
      static ClassDesc class_desc_;
 
  };
 
} // end of namespace sc
 
#endif // end of header guard
 
 
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