# sointegral.h

    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: