tbintcca.h

00001 //
00002 // tbintcca.h
00003 //
00004 // Copyright (C) 2004, Sandia National Laboratories
00005 //
00006 // Author: Joe Kenny <jpkenny@sandia.gov>
00007 // Maintainer: Joe Kenny
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 #ifdef __GNUG__
00029 #pragma interface
00030 #endif
00031 
00032 #ifndef _chemistry_qc_intcca_tbintcca_h
00033 #define _chemistry_qc_intcca_tbintcca_h
00034 
00035 #include <chemistry/qc/basis/tbint.h>
00036 #include <chemistry/qc/intcca/int2e.h>
00037 #include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
00038 
00039 using namespace std;
00040 using namespace Chemistry::QC::GaussianBasis;
00041 
00042 namespace sc {
00043 
00045 class TwoBodyIntCCA : public TwoBodyInt {
00046   protected:
00047     Ref<Int2eCCA> int2ecca_;
00048 
00049   public:
00050     TwoBodyIntCCA(Integral*,
00051                   const Ref<GaussianBasisSet>&b1, 
00052                   const Ref<GaussianBasisSet>&b2,
00053                   const Ref<GaussianBasisSet>&b3, 
00054                   const Ref<GaussianBasisSet>&b4,
00055                   size_t storage, IntegralEvaluatorFactory, 
00056                   bool, string );
00057     ~TwoBodyIntCCA() {};
00058 
00059     int log2_shell_bound(int,int,int,int);
00060     void compute_shell(int,int,int,int);
00061     
00062     size_t storage_used();
00063     void set_integral_storage(size_t storage);
00064     int redundant() const { return int2ecca_->redundant(); }
00065     void set_redundant(int i) { int2ecca_->set_redundant(i); }
00066 };
00067 
00070 class TwoBodyDerivIntCCA : public TwoBodyDerivInt {
00071   protected:
00072     Ref<Int2eCCA> int2ecca_;
00073 
00074   public:
00075     TwoBodyDerivIntCCA(Integral*,
00076                   const Ref<GaussianBasisSet>&b1,
00077                   const Ref<GaussianBasisSet>&b2,
00078                   const Ref<GaussianBasisSet>&b3,
00079                   const Ref<GaussianBasisSet>&b4,
00080                   size_t storage, IntegralEvaluatorFactory, bool, string);
00081     ~TwoBodyDerivIntCCA() {};
00082 
00083     int log2_shell_bound(int,int,int,int);
00084     void compute_shell(int,int,int,int,DerivCenters&);
00085 
00086     size_t storage_used();
00087     void set_integral_storage(size_t storage);
00088     int redundant() const { return int2ecca_->redundant(); }
00089     void set_redundant(int i) { int2ecca_->set_redundant(i); }
00090 };
00091 
00092 }
00093 
00094 #endif
00095 
00096 // Local Variables:
00097 // mode: c++
00098 // c-file-style: "CLJ"
00099 // End:

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