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# obintv3.h

    00001 //
    00002 // obintv3.h
    00003 //
    00004 // Copyright (C) 1996 Limit Point Systems, Inc.
    00005 //
    00006 // Author: Curtis Janssen <cljanss@limitpt.com>
    00007 // Maintainer: LPS
    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 #ifndef _chemistry_qc_intv3_obintv3_h
    00029 #define _chemistry_qc_intv3_obintv3_h
    00030
    00031 #include <chemistry/qc/basis/obint.h>
    00032 #include <chemistry/qc/intv3/int1e.h>
    00033
    00034 namespace sc {
    00035
    00036 // /////////////////////////////////////////////////////////////////////////
    00037
    00041 class OneBodyIntV3 : public OneBodyInt {
    00042   protected:
    00043     Ref<Int1eV3> int1ev3_;
    00044     typedef void (Int1eV3::*IntegralFunction)(int,int);
    00045     IntegralFunction intfunc_;
    00046   public:
    00047     OneBodyIntV3(Integral*,
    00048                  const Ref<GaussianBasisSet>&, const Ref<GaussianBasisSet>&,
    00049                  IntegralFunction);
    00050     ~OneBodyIntV3();
    00051     void compute_shell(int,int);
    00052     bool cloneable();
    00053     Ref<OneBodyInt> clone();
    00054 };
    00055
    00056 class PointChargeIntV3 : public OneBodyInt
    00057 {
    00058   protected:
    00059     Ref<Int1eV3> int1ev3_;
    00060     Ref<PointChargeData> data_;
    00061   public:
    00062     PointChargeIntV3(Integral*,
    00063                      const Ref<GaussianBasisSet>&,
    00064                      const Ref<GaussianBasisSet>&,
    00065                      const Ref<PointChargeData>&);
    00066     ~PointChargeIntV3();
    00067     void compute_shell(int,int);
    00068 };
    00069
    00070 class EfieldDotVectorIntV3: public OneBodyInt
    00071 {
    00072   protected:
    00073     Ref<Int1eV3> int1ev3_;
    00074     Ref<EfieldDotVectorData> data_;
    00075   public:
    00076     EfieldDotVectorIntV3(Integral*,
    00077                          const Ref<GaussianBasisSet>&,
    00078                          const Ref<GaussianBasisSet>&,
    00079                          const Ref<EfieldDotVectorData>&);
    00080     ~EfieldDotVectorIntV3();
    00081     void compute_shell(int,int);
    00082 };
    00083
    00084 class DipoleIntV3: public OneBodyInt
    00085 {
    00086   protected:
    00087     Ref<Int1eV3> int1ev3_;
    00088     Ref<DipoleData> data_;
    00089   public:
    00090     DipoleIntV3(Integral*,
    00091                 const Ref<GaussianBasisSet>&,
    00092                 const Ref<GaussianBasisSet>&,
    00093                 const Ref<DipoleData>&);
    00094     ~DipoleIntV3();
    00095     void compute_shell(int,int);
    00096 };
    00097
    00098 // /////////////////////////////////////////////////////////////////////////
    00099
    00103 class OneBodyDerivIntV3 : public OneBodyDerivInt {
    00104   protected:
    00105     Ref<Int1eV3> int1ev3_;
    00106     typedef void (Int1eV3::*IntegralFunction)(int,int,int,int);
    00107     IntegralFunction intfunc_;
    00108   public:
    00109     OneBodyDerivIntV3(Integral*,
    00110                       const Ref<GaussianBasisSet>&,
    00111                       const Ref<GaussianBasisSet>&,
    00112                       IntegralFunction);
    00113     ~OneBodyDerivIntV3();
    00114     void compute_shell(int,int,DerivCenters&);
    00115     void compute_shell(int,int,int);
    00116 };
    00117
    00118 }
    00119
    00120 #endif
    00121
    00122 // Local Variables:
    00123 // mode: c++
    00124 // c-file-style: "CLJ"
    00125 // End: