MPQC 2.3.1
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00001 // 00002 // obintcca.h 00003 // 00004 // Copyright (C) 2004, Sandia National Laboratories 00005 // 00006 // Author: Joe Kenny <jpkenny@sandia.gov> 00007 // Maintainer: Joe Kenny 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 #ifdef __GNUG__ 00029 #pragma interface 00030 #endif 00031 00032 #ifndef _chemistry_qc_intcca_obintcca_h 00033 #define _chemistry_qc_intcca_obintcca_h 00034 00035 #include <chemistry/qc/basis/obint.h> 00036 #include <chemistry/qc/intcca/int1e.h> 00037 #include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh> 00038 #include <Chemistry_QC_GaussianBasis_DerivCenters.hh> 00039 00040 using namespace Chemistry::QC::GaussianBasis; 00041 00042 namespace sc { 00043 00044 // ///////////////////////////////////////////////////////////////////////// 00045 00049 class OneBodyIntCCA : public OneBodyInt { 00050 private: 00051 IntegralEvaluatorFactory eval_factory_; 00052 bool use_opaque_; 00053 protected: 00054 Ref<sc::Int1eCCA> int1ecca_; 00055 typedef void (sc::Int1eCCA::*IntegralFunction)(int,int); 00056 IntegralFunction intfunc_; 00057 public: 00058 OneBodyIntCCA(Integral*, 00059 const Ref<GaussianBasisSet>&, const Ref<GaussianBasisSet>&, 00060 IntegralEvaluatorFactory, IntegralFunction, bool ); 00061 ~OneBodyIntCCA(); 00062 void compute_shell(int,int); 00063 bool cloneable(); 00064 Ref<OneBodyInt> clone(); 00065 }; 00066 00068 00072 class OneBodyDerivIntCCA : public OneBodyDerivInt { 00073 private: 00074 IntegralEvaluatorFactory eval_factory_; 00075 bool use_opaque_; 00076 string eval_type_; 00077 protected: 00078 Ref<Int1eCCA> int1ecca_; 00079 typedef void (Int1eCCA::*IntegralFunction)(int, int, DerivCenters&); 00080 public: 00081 OneBodyDerivIntCCA(Integral*, 00082 const Ref<GaussianBasisSet>&, 00083 const Ref<GaussianBasisSet>&, 00084 IntegralEvaluatorFactory, 00085 bool, string); 00086 ~OneBodyDerivIntCCA(); 00087 void compute_shell(int, int, DerivCenters&); 00088 void compute_shell(int, int, int); 00089 }; 00090 00091 } 00092 00093 #endif 00094 00095 // Local Variables: 00096 // mode: c++ 00097 // c-file-style: "CLJ" 00098 // End: