lselect.h

//
// lselect.h
//
// Copyright (C) 2007 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.edu>
//
// 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 _chemistry_qc_basis_lselect_h
#define _chemistry_qc_basis_lselect_h
 
#include <chemistry/qc/basis/gaussbas.h>
 
namespace sc {
 
class LSelectBasisSet: public GaussianBasisSet {
 
  public:
 
    LSelectBasisSet(const Ref<KeyVal>&);
 
    LSelectBasisSet(const Ref<GaussianBasisSet>&);
 
    LSelectBasisSet(StateIn&);
 
    void save_data_state(StateOut&);
 
  private:
 
    std::vector<unsigned int> l_;
 
    void lselect(const Ref<GaussianBasisSet>&);
    
    // set to 1 to debug
    static int debug() { return 0; }
 
};
 
}
 
#endif
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: