obintcints.h

00001 //
00002 // obint.h
00003 //
00004 // Copyright (C) 2001 Edward Valeev
00005 //
00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
00007 // Maintainer: EV
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_cints_obint_h
00029 #define _chemistry_qc_cints_obint_h
00030 
00031 #include <chemistry/qc/basis/obint.h>
00032 #include <chemistry/qc/cints/int1e.h>
00033 
00034 namespace sc {
00035 
00039 class OneBodyIntCints : public OneBodyInt {
00040     Ref<Int1eCints> int1ecints_;
00041     typedef void (Int1eCints::*IntegralFunction)(int,int);
00042     IntegralFunction intfunc_;
00043   public:
00044     OneBodyIntCints(Integral*,
00045                  const Ref<GaussianBasisSet>&, const Ref<GaussianBasisSet>&,
00046                  IntegralFunction);
00047     ~OneBodyIntCints();
00048  
00049     void set_multipole_origin(const Ref<DipoleData>&);
00050     void set_EdotV_origin(const Ref<EfieldDotVectorData>&);
00051     void set_Q_origin(const Ref<PointChargeData>&);
00052 
00053     void compute_shell(int,int);
00054 
00055     bool cloneable();
00056     Ref<OneBodyInt> clone();
00057 };
00058 
00059 }
00060 
00061 #endif
00062 
00063 // Local Variables:
00064 // mode: c++
00065 // c-file-style: "CLJ"
00066 // End:

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