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:

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