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_int2e_h 00033 #define _chemistry_qc_intcca_int2e_h 00034 00035 #include <sidl_cxx.hh> 00036 #include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh> 00037 #include <Chemistry_QC_GaussianBasis_IntegralEvaluator4.hh> 00038 #include <Chemistry_QC_GaussianBasis_DerivCenters.hh> 00039 #include <Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh> 00040 #include <MPQC_GaussianBasis_Molecular.hh> 00041 #include <chemistry/qc/basis/integral.h> 00042 00043 using namespace std; 00044 using namespace MPQC; 00045 using namespace Chemistry; 00046 using namespace Chemistry::QC::GaussianBasis; 00047 00048 namespace sc { 00049 00050 class Integral; 00051 00055 class Int2eCCA: public RefCount { 00056 00057 private: 00058 IntegralEvaluatorFactory eval_factory_; 00059 Ref<GaussianBasisSet> bs1_; 00060 Ref<GaussianBasisSet> bs2_; 00061 Ref<GaussianBasisSet> bs3_; 00062 Ref<GaussianBasisSet> bs4_; 00063 GaussianBasis_Molecular cca_bs1_; 00064 GaussianBasis_Molecular cca_bs2_; 00065 GaussianBasis_Molecular cca_bs3_; 00066 GaussianBasis_Molecular cca_bs4_; 00067 sidl::array<double> sidl_buffer_; 00068 double *buffer_; 00069 bool use_opaque_; 00070 void copy_buffer(int); 00071 IntegralEvaluator4 erep_; 00072 IntegralEvaluator4 erep_1der_; 00073 IntegralEvaluator4 *erep_ptr_; 00074 IntegralEvaluator4 *erep_1der_ptr_; 00075 Chemistry_QC_GaussianBasis_DerivCenters cca_dc_; 00076 int redundant_; 00077 void remove_redundant(int,int,int,int); 00078 00079 protected: 00080 Integral *integral_; 00081 00082 public: 00083 Int2eCCA(Integral *integral, 00084 const Ref<GaussianBasisSet>&b1, 00085 const Ref<GaussianBasisSet>&b2, 00086 const Ref<GaussianBasisSet>&b3, 00087 const Ref<GaussianBasisSet>&b4, 00088 int order, size_t storage, IntegralEvaluatorFactory, 00089 bool, string ); 00090 ~Int2eCCA() {}; 00091 double *buffer() { return buffer_; } 00092 void compute_erep( int is, int js, int ks, int ls ); 00093 void compute_erep_1der( int is, int js, int ks, int ls, 00094 Chemistry::QC::GaussianBasis::DerivCenters &dc); 00095 int redundant() const { return redundant_; } 00096 void set_redundant(int i) { redundant_ = i; } 00097 00098 }; 00099 00100 } 00101 00102 #endif 00103 00104 // Local Variables: 00105 // mode: c++ 00106 // End: