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: