MPQC 2.3.1

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int2e.h

    00001 //
    00002 // int1e.h
    00003 //
    00004 // Copyright (C) 2004 Sandia National Laboratories.
    00005 //
    00006 // Author: Joseph Kenny <jpkenny@sandia.gov>
    00007 // Maintainer: JPK
    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_int2e_h
    00033 #define _chemistry_qc_intcca_int2e_h
    00034
    00035 #include <sidl_cxx.hh>
    00036 #include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
    00037 #include <Chemistry_QC_GaussianBasis_IntegralEvaluator4.hh>
    00038 #include <Chemistry_QC_GaussianBasis_DerivCenters.hh>
    00039 #include <Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh>
    00040 #include <MPQC_GaussianBasis_Molecular.hh>
    00041 #include <chemistry/qc/basis/integral.h>
    00042
    00043 using namespace std;
    00044 using namespace MPQC;
    00045 using namespace Chemistry;
    00046 using namespace Chemistry::QC::GaussianBasis;
    00047
    00048 namespace sc {
    00049
    00050 class Integral;
    00051
    00055 class Int2eCCA: public RefCount {
    00056
    00057   private:
    00058     IntegralEvaluatorFactory eval_factory_;
    00059     Ref<GaussianBasisSet> bs1_;
    00060     Ref<GaussianBasisSet> bs2_;
    00061     Ref<GaussianBasisSet> bs3_;
    00062     Ref<GaussianBasisSet> bs4_;
    00063     GaussianBasis_Molecular cca_bs1_;
    00064     GaussianBasis_Molecular cca_bs2_;
    00065     GaussianBasis_Molecular cca_bs3_;
    00066     GaussianBasis_Molecular cca_bs4_;
    00067     sidl::array<double> sidl_buffer_;
    00068     double *buffer_;
    00069     bool use_opaque_;
    00070     void copy_buffer(int);
    00071     IntegralEvaluator4 erep_;
    00072     IntegralEvaluator4 erep_1der_;
    00073     IntegralEvaluator4 *erep_ptr_;
    00074     IntegralEvaluator4 *erep_1der_ptr_;
    00075     Chemistry_QC_GaussianBasis_DerivCenters cca_dc_;
    00076     int redundant_;
    00077     void remove_redundant(int,int,int,int);
    00078
    00079   protected:
    00080     Integral *integral_;
    00081
    00082   public:
    00083     Int2eCCA(Integral *integral,
    00084              const Ref<GaussianBasisSet>&b1,
    00085              const Ref<GaussianBasisSet>&b2,
    00086              const Ref<GaussianBasisSet>&b3,
    00087              const Ref<GaussianBasisSet>&b4,
    00088              int order, size_t storage, IntegralEvaluatorFactory,
    00089              bool, string );
    00090     ~Int2eCCA() {};
    00091     double *buffer() { return buffer_; }
    00092     void compute_erep( int is, int js, int ks, int ls );
    00093     void compute_erep_1der( int is, int js, int ks, int ls,
    00094                             Chemistry::QC::GaussianBasis::DerivCenters &dc);
    00095     int redundant() const { return redundant_; }
    00096     void set_redundant(int i) { redundant_ = i; }
    00097
    00098 };
    00099
    00100 }
    00101
    00102 #endif
    00103
    00104 // Local Variables:
    00105 // mode: c++
    00106 // End: