int1e.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_int1e_h
00033 #define _chemistry_qc_intcca_int1e_h
00034 
00035 #include <sidl_cxx.hh>
00036 #include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
00037 #include <Chemistry_QC_GaussianBasis_IntegralEvaluator2.hh>
00038 #include <Chemistry_QC_GaussianBasis_Molecular.hh>
00039 #include <Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh>
00040 #include <Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh>
00041 #include <MPQC_GaussianBasis_Molecular.hh>
00042 #include <chemistry/qc/basis/integral.h>
00043 
00044 using namespace std;
00045 using namespace Chemistry;
00046 using namespace Chemistry::QC::GaussianBasis;
00047 using namespace MPQC;
00048 namespace sc {
00049 
00050 class Integral;
00051 
00055 class Int1eCCA: public RefCount {
00056 
00057   private:
00058     IntegralEvaluatorFactory eval_factory_;
00059     Ref<GaussianBasisSet> bs1_;
00060     Ref<GaussianBasisSet> bs2_;
00061     GaussianBasis_Molecular cca_bs1_;
00062     GaussianBasis_Molecular cca_bs2_;
00063     sidl::array<double> sidl_buffer_;
00064     double *buff_;
00065     bool use_opaque_;
00066     void copy_buffer();
00067     IntegralEvaluator2 overlap_;
00068     IntegralEvaluator2 overlap_1der_;
00069     IntegralEvaluator2 kinetic_;
00070     IntegralEvaluator2 kinetic_1der_;
00071     IntegralEvaluator2 nuclear_;
00072     IntegralEvaluator2 nuclear_1der_;
00073     IntegralEvaluator2 hcore_;
00074     IntegralEvaluator2 hcore_1der_;
00075     IntegralEvaluator2 *overlap_ptr_;
00076     IntegralEvaluator2 *overlap_1der_ptr_;
00077     IntegralEvaluator2 *kinetic_ptr_;
00078     IntegralEvaluator2 *kinetic_1der_ptr_;
00079     IntegralEvaluator2 *nuclear_ptr_;
00080     IntegralEvaluator2 *nuclear_1der_ptr_;
00081     IntegralEvaluator2 *hcore_ptr_;
00082     IntegralEvaluator2 *hcore_1der_ptr_;
00083     Chemistry_QC_GaussianBasis_DerivCenters cca_dc_;
00084 
00085   protected:
00086     Integral *integral_;
00087 
00088   public:
00089     Int1eCCA(Integral *integral,
00090              const Ref<GaussianBasisSet>&b1,
00091              const Ref<GaussianBasisSet>&b2,
00092              int order, IntegralEvaluatorFactory, std::string, bool);
00093     ~Int1eCCA();
00094 
00095     double *buffer() { return buff_; }
00096     void overlap(int ish, int jsh);
00097     void overlap_1der(int ish, int jsh, 
00098                       Chemistry_QC_GaussianBasis_DerivCenters &dc);
00099     void kinetic(int ish, int jsh);
00100     void kinetic_1der(int ish, int jsh, 
00101                       Chemistry_QC_GaussianBasis_DerivCenters &dc);
00102     void nuclear(int ish, int jsh);
00103     void nuclear_1der(int ish, int jsh,
00104                       Chemistry_QC_GaussianBasis_DerivCenters &dc);
00105     void hcore(int ish, int jsh);
00106     void hcore_1der(int ish, int jsh,
00107                     Chemistry_QC_GaussianBasis_DerivCenters &dc);
00108 };
00109 
00110 }
00111 
00112 #endif
00113 
00114 // Local Variables:
00115 // mode: c++
00116 // End:

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