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:

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