MPQC 2.3.1
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00001 // 00002 // int1e.h 00003 // 00004 // Copyright (C) 2004 Sandia National Laboratories. 00005 // 00006 // Author: Joseph Kenny <jpkenny@sandia.gov> 00007 // Maintainer: JPK 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_int1e_h 00033 #define _chemistry_qc_intcca_int1e_h 00034 00035 #include <sidl_cxx.hh> 00036 #include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh> 00037 #include <Chemistry_QC_GaussianBasis_IntegralEvaluator2.hh> 00038 #include <Chemistry_QC_GaussianBasis_Molecular.hh> 00039 #include <Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh> 00040 #include <Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh> 00041 #include <MPQC_GaussianBasis_Molecular.hh> 00042 #include <chemistry/qc/basis/integral.h> 00043 00044 using namespace std; 00045 using namespace Chemistry; 00046 using namespace Chemistry::QC::GaussianBasis; 00047 using namespace MPQC; 00048 namespace sc { 00049 00050 class Integral; 00051 00055 class Int1eCCA: public RefCount { 00056 00057 private: 00058 IntegralEvaluatorFactory eval_factory_; 00059 Ref<GaussianBasisSet> bs1_; 00060 Ref<GaussianBasisSet> bs2_; 00061 GaussianBasis_Molecular cca_bs1_; 00062 GaussianBasis_Molecular cca_bs2_; 00063 sidl::array<double> sidl_buffer_; 00064 double *buff_; 00065 bool use_opaque_; 00066 void copy_buffer(); 00067 IntegralEvaluator2 overlap_; 00068 IntegralEvaluator2 overlap_1der_; 00069 IntegralEvaluator2 kinetic_; 00070 IntegralEvaluator2 kinetic_1der_; 00071 IntegralEvaluator2 nuclear_; 00072 IntegralEvaluator2 nuclear_1der_; 00073 IntegralEvaluator2 hcore_; 00074 IntegralEvaluator2 hcore_1der_; 00075 IntegralEvaluator2 *overlap_ptr_; 00076 IntegralEvaluator2 *overlap_1der_ptr_; 00077 IntegralEvaluator2 *kinetic_ptr_; 00078 IntegralEvaluator2 *kinetic_1der_ptr_; 00079 IntegralEvaluator2 *nuclear_ptr_; 00080 IntegralEvaluator2 *nuclear_1der_ptr_; 00081 IntegralEvaluator2 *hcore_ptr_; 00082 IntegralEvaluator2 *hcore_1der_ptr_; 00083 Chemistry_QC_GaussianBasis_DerivCenters cca_dc_; 00084 00085 protected: 00086 Integral *integral_; 00087 00088 public: 00089 Int1eCCA(Integral *integral, 00090 const Ref<GaussianBasisSet>&b1, 00091 const Ref<GaussianBasisSet>&b2, 00092 int order, IntegralEvaluatorFactory, std::string, bool); 00093 ~Int1eCCA(); 00094 00095 double *buffer() { return buff_; } 00096 void overlap(int ish, int jsh); 00097 void overlap_1der(int ish, int jsh, 00098 Chemistry_QC_GaussianBasis_DerivCenters &dc); 00099 void kinetic(int ish, int jsh); 00100 void kinetic_1der(int ish, int jsh, 00101 Chemistry_QC_GaussianBasis_DerivCenters &dc); 00102 void nuclear(int ish, int jsh); 00103 void nuclear_1der(int ish, int jsh, 00104 Chemistry_QC_GaussianBasis_DerivCenters &dc); 00105 void hcore(int ish, int jsh); 00106 void hcore_1der(int ish, int jsh, 00107 Chemistry_QC_GaussianBasis_DerivCenters &dc); 00108 }; 00109 00110 } 00111 00112 #endif 00113 00114 // Local Variables: 00115 // mode: c++ 00116 // End: