MPQC 2.3.1

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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: