obintv3.h Source File

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 };
00053 
00054 class PointChargeIntV3 : public OneBodyInt
00055 {
00056   protected:
00057     Ref<Int1eV3> int1ev3_;
00058     Ref<PointChargeData> data_;
00059   public:
00060     PointChargeIntV3(Integral*,
00061                      const Ref<GaussianBasisSet>&,
00062                      const Ref<GaussianBasisSet>&,
00063                      const Ref<PointChargeData>&);
00064     ~PointChargeIntV3();
00065     void compute_shell(int,int);
00066 };
00067 
00068 class EfieldDotVectorIntV3: public OneBodyInt
00069 {
00070   protected:
00071     Ref<Int1eV3> int1ev3_;
00072     Ref<EfieldDotVectorData> data_;
00073   public:
00074     EfieldDotVectorIntV3(Integral*,
00075                          const Ref<GaussianBasisSet>&,
00076                          const Ref<GaussianBasisSet>&,
00077                          const Ref<EfieldDotVectorData>&);
00078     ~EfieldDotVectorIntV3();
00079     void compute_shell(int,int);
00080 };
00081 
00082 class DipoleIntV3: public OneBodyInt
00083 {
00084   protected:
00085     Ref<Int1eV3> int1ev3_;
00086     Ref<DipoleData> data_;
00087   public:
00088     DipoleIntV3(Integral*,
00089                 const Ref<GaussianBasisSet>&,
00090                 const Ref<GaussianBasisSet>&,
00091                 const Ref<DipoleData>&);
00092     ~DipoleIntV3();
00093     void compute_shell(int,int);
00094 };
00095 
00096 // /////////////////////////////////////////////////////////////////////////
00097 
00101 class OneBodyDerivIntV3 : public OneBodyDerivInt {
00102   protected:
00103     Ref<Int1eV3> int1ev3_;
00104     typedef void (Int1eV3::*IntegralFunction)(int,int,int,int);
00105     IntegralFunction intfunc_;
00106   public:
00107     OneBodyDerivIntV3(Integral*,
00108                       const Ref<GaussianBasisSet>&,
00109                       const Ref<GaussianBasisSet>&,
00110                       IntegralFunction);
00111     ~OneBodyDerivIntV3();
00112     void compute_shell(int,int,DerivCenters&);
00113     void compute_shell(int,int,int);
00114 };
00115 
00116 }
00117 
00118 #endif
00119 
00120 // Local Variables:
00121 // mode: c++
00122 // c-file-style: "CLJ"
00123 // End: