sointegral.h Source File

00001 //
00002 // sointegral.h --- definition of the Integral class
00003 //
00004 // Copyright (C) 1998 Limit Point Systems, Inc.
00005 //
00006 // Author: Curtis Janssen <cljanss@limitpt.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_basis_sointegral_h
00029 #define _chemistry_qc_basis_sointegral_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <chemistry/qc/basis/integral.h>
00036 #include <chemistry/qc/basis/tbint.h>
00037 #include <chemistry/qc/basis/sobasis.h>
00038 
00039 namespace sc {
00040 
00041 class OneBodySOInt : public RefCount {
00042   protected:
00043     Ref<OneBodyInt> ob_;
00044 
00045     Ref<SOBasis> b1_;
00046     Ref<SOBasis> b2_;
00047 
00048     double *buffer_;
00049 
00050     int only_totally_symmetric_;
00051   public:
00052     OneBodySOInt(const Ref<OneBodyInt> &);
00053     virtual ~OneBodySOInt();
00054 
00055     Ref<SOBasis> basis() const;
00056     Ref<SOBasis> basis1() const;
00057     Ref<SOBasis> basis2() const;
00058 
00059     const double * buffer() const { return buffer_; }
00060     
00061     virtual void compute_shell(int,int);
00062 
00063     // an index of -1 for a shell indicates any shell
00064     //virtual int log2_shell_bound(int= -1,int= -1) = 0;
00065 
00066     virtual void reinitialize();
00067 
00068     int only_totally_symmetric() const { return only_totally_symmetric_; }
00069     void set_only_totally_symmetric(int i) { only_totally_symmetric_ = i; }
00070 };
00071 
00072 
00073 
00074 class TwoBodySOInt : public RefCount {
00075   protected:
00076     Ref<TwoBodyInt> tb_;
00077 
00078     Ref<SOBasis> b1_;
00079     Ref<SOBasis> b2_;
00080     Ref<SOBasis> b3_;
00081     Ref<SOBasis> b4_;
00082 
00083     double *buffer_;
00084 
00085     int redundant_;
00086     int only_totally_symmetric_;
00087   public:
00088     TwoBodySOInt(const Ref<TwoBodyInt> &);
00089     virtual ~TwoBodySOInt();
00090 
00091     Ref<SOBasis> basis() const;
00092     Ref<SOBasis> basis1() const;
00093     Ref<SOBasis> basis2() const;
00094     Ref<SOBasis> basis3() const;
00095     Ref<SOBasis> basis4() const;
00096 
00097     const double * buffer() const { return buffer_; }
00098     
00099     virtual void compute_shell(int,int,int,int);
00100 
00101     // an index of -1 for a shell indicates any shell
00102     //virtual int log2_shell_bound(int= -1,int= -1,int= -1,int= -1) = 0;
00103 
00104     // if redundant is true, then keep redundant integrals in buffer_.  The
00105     // default is true.
00106     int redundant() const { return redundant_; }
00107     // cannot do nonredundant at the moment
00108     //void set_redundant(int i) { redundant_ = i; }
00109 
00110     int only_totally_symmetric() const { return only_totally_symmetric_; }
00111     void set_only_totally_symmetric(int i) { only_totally_symmetric_ = i; }
00112 };
00113 
00114 }
00115 
00116 #endif
00117 
00118 // Local Variables:
00119 // mode: c++
00120 // c-file-style: "CLJ"
00121 // End: