Main Page Class Hierarchy Compound List File List Compound Members Related Pages

# 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 };
    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: