MPQC 2.3.1

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symmint.h

    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     bool cloneable();
    00058     Ref<OneBodyIntIter> clone();
    00059 };
    00060
    00061 class SymmTwoBodyIntIter : public TwoBodyIntIter {
    00062   protected:
    00063     Ref<PetiteList> pl;
    00064
    00065   public:
    00066     SymmTwoBodyIntIter(const Ref<TwoBodyInt>&, const Ref<PetiteList>&);
    00067     ~SymmTwoBodyIntIter();
    00068
    00069     void start();
    00070     void next();
    00071
    00072     double scale() const;
    00073 };
    00074
    00075 }
    00076
    00077 #endif
    00078
    00079 // Local Variables:
    00080 // mode: c++
    00081 // c-file-style: "ETS"
    00082 // End: