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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:

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