symmint.h Source File

00001 //
00002 // symmint.h
00003 //
00004 // Copyright (C) 1996 Limit Point Systems, Inc.
00005 //
00006 // Author: Edward Seidl <seidl@janed.com>
00007 // Maintainer: LPS
00008 //
00009 // This file is part of the SC Toolkit.
00010 //
00011 // The SC Toolkit is free software; you can redistribute it and/or modify
00012 // it under the terms of the GNU Library General Public License as published by
00013 // the Free Software Foundation; either version 2, or (at your option)
00014 // any later version.
00015 //
00016 // The SC Toolkit is distributed in the hope that it will be useful,
00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00019 // GNU Library General Public License for more details.
00020 //
00021 // You should have received a copy of the GNU Library General Public License
00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00024 //
00025 // The U.S. Government is granted a limited license as per AL 91-7.
00026 //
00027 
00028 #ifndef _chemistry_qc_integral_symmint_h
00029 #define _chemistry_qc_integral_symmint_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <util/state/state.h>
00036 #include <chemistry/qc/basis/obint.h>
00037 #include <chemistry/qc/basis/tbint.h>
00038 #include <chemistry/qc/basis/petite.h>
00039 
00040 namespace sc {
00041 
00042 // //////////////////////////////////////////////////////////////////////////
00043 
00044 class SymmOneBodyIntIter : public OneBodyIntIter {
00045   protected:
00046     Ref<PetiteList> pl;
00047     
00048   public:
00049     SymmOneBodyIntIter(const Ref<OneBodyInt>&, const Ref<PetiteList>&);
00050     ~SymmOneBodyIntIter();
00051 
00052     void start(int ist=0, int jst=0, int ien=0, int jen=0);
00053     void next();
00054 
00055     double scale() const;
00056 };
00057 
00058 class SymmTwoBodyIntIter : public TwoBodyIntIter {
00059   protected:
00060     Ref<PetiteList> pl;
00061 
00062   public:
00063     SymmTwoBodyIntIter(const Ref<TwoBodyInt>&, const Ref<PetiteList>&);
00064     ~SymmTwoBodyIntIter();
00065 
00066     void start();
00067     void next();
00068 
00069     double scale() const;
00070 };
00071 
00072 }
00073 
00074 #endif
00075 
00076 // Local Variables:
00077 // mode: c++
00078 // c-file-style: "ETS"
00079 // End: