MPQC
2.3.1
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00001 // 00002 // tbint.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_tbint_h 00029 #define _chemistry_qc_cints_tbint_h 00030 00031 #include <chemistry/qc/basis/tbint.h> 00032 #include <chemistry/qc/cints/int2e.h> 00033 00034 namespace sc { 00035 00036 // Types of available 2-electron integral evaluators 00037 typedef enum {erieval = 0, grteval = 1, greval = 2} tbinteval; 00038 00040 class TwoBodyIntCints : public TwoBodyInt { 00041 protected: 00042 Ref<Int2eCints> int2ecints_; 00043 00044 public: 00045 TwoBodyIntCints(Integral*integral, 00046 const Ref<GaussianBasisSet>&b1, 00047 const Ref<GaussianBasisSet>&b2, 00048 const Ref<GaussianBasisSet>&b3, 00049 const Ref<GaussianBasisSet>&b4, 00050 size_t storage, tbinteval int2etype); 00051 ~TwoBodyIntCints(); 00052 00053 int log2_shell_bound(int,int,int,int); 00054 void compute_shell(int,int,int,int); 00055 00056 size_t used_storage() const { return int2ecints_->storage_used(); } 00057 void set_integral_storage(size_t storage); 00058 00059 const double *buffer(tbint_type te_type) const { 00060 return int2ecints_->buffer(te_type); 00061 } 00062 }; 00063 00066 class TwoBodyDerivIntCints : public TwoBodyDerivInt { 00067 protected: 00068 Ref<Int2eCints> int2ecints_; 00069 00070 public: 00071 TwoBodyDerivIntCints(Integral*integral, 00072 const Ref<GaussianBasisSet>&b1, 00073 const Ref<GaussianBasisSet>&b2, 00074 const Ref<GaussianBasisSet>&b3, 00075 const Ref<GaussianBasisSet>&b4, 00076 size_t storage, tbinteval int2etype); 00077 ~TwoBodyDerivIntCints(); 00078 00079 int log2_shell_bound(int,int,int,int); 00080 void compute_shell(int,int,int,int,DerivCenters&); 00081 00082 size_t used_storage() const { return int2ecints_->storage_used(); } 00083 }; 00084 00085 } 00086 00087 #endif 00088 00089 // Local Variables: 00090 // mode: c++ 00091 // c-file-style: "CLJ" 00092 // End: