# 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: