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:

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