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# obintcca.h

    00001 //
    00002 // obintcca.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_obintcca_h
    00033 #define _chemistry_qc_intcca_obintcca_h
    00034
    00035 #include <chemistry/qc/basis/obint.h>
    00036 #include <chemistry/qc/intcca/int1e.h>
    00037 #include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
    00038 #include <Chemistry_QC_GaussianBasis_DerivCenters.hh>
    00039
    00040 using namespace Chemistry::QC::GaussianBasis;
    00041
    00042 namespace sc {
    00043
    00044 // /////////////////////////////////////////////////////////////////////////
    00045
    00049 class OneBodyIntCCA : public OneBodyInt {
    00050   private:
    00051     IntegralEvaluatorFactory eval_factory_;
    00052     bool use_opaque_;
    00053   protected:
    00054     Ref<sc::Int1eCCA> int1ecca_;
    00055     typedef void (sc::Int1eCCA::*IntegralFunction)(int,int);
    00056     IntegralFunction intfunc_;
    00057   public:
    00058     OneBodyIntCCA(Integral*,
    00059                  const Ref<GaussianBasisSet>&, const Ref<GaussianBasisSet>&,
    00060                  IntegralEvaluatorFactory, IntegralFunction, bool );
    00061     ~OneBodyIntCCA();
    00062     void compute_shell(int,int);
    00063     bool cloneable();
    00064     Ref<OneBodyInt> clone();
    00065 };
    00066
    00068
    00072 class OneBodyDerivIntCCA : public OneBodyDerivInt {
    00073   private:
    00074     IntegralEvaluatorFactory eval_factory_;
    00075     bool use_opaque_;
    00076     string eval_type_;
    00077   protected:
    00078     Ref<Int1eCCA> int1ecca_;
    00079     typedef void (Int1eCCA::*IntegralFunction)(int, int, DerivCenters&);
    00080   public:
    00081     OneBodyDerivIntCCA(Integral*,
    00082                       const Ref<GaussianBasisSet>&,
    00083                       const Ref<GaussianBasisSet>&,
    00084                       IntegralEvaluatorFactory,
    00085                       bool, string);
    00086     ~OneBodyDerivIntCCA();
    00087     void compute_shell(int, int, DerivCenters&);
    00088     void compute_shell(int, int, int);
    00089 };
    00090
    00091 }
    00092
    00093 #endif
    00094
    00095 // Local Variables:
    00096 // mode: c++
    00097 // c-file-style: "CLJ"
    00098 // End: