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shellpairs.h

00001 // 00002 // shellpairs.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 #ifdef __GNUG__ 00029 #pragma interface 00030 #endif 00031 00032 #ifndef _chemistry_qc_cints_shellpairs_h 00033 #define _chemistry_qc_cints_shellpairs_h 00034 00035 #include <util/ref/ref.h> 00036 #include <chemistry/qc/basis/basis.h> 00037 #include <chemistry/qc/cints/primpairs.h> 00038 00039 namespace sc { 00040 00041 class ShellPairsCints; 00042 00044 class ShellPairCints : virtual public SavableState { 00045 int prim1_offset_; 00046 int prim2_offset_; 00047 Ref<PrimPairsCints> prim_pairs_; 00048 00049 friend void init_shell_pair(ShellPairsCints&); 00050 00051 public: 00052 ShellPairCints(Ref<PrimPairsCints>&); 00053 ShellPairCints(StateIn&); 00054 ~ShellPairCints(); 00055 00056 void save_data_state(StateOut&); 00057 00058 void init(const int, 00059 const int); 00060 00061 prim_pair_t* prim_pair(int p1, int p2) const { return prim_pairs_->prim_pair(p1+prim1_offset_,p2+prim2_offset_); }; 00062 double prim_pair_P(int p1, int p2, int xyz) const { return prim_pairs_->P(p1+prim1_offset_,p2+prim2_offset_,xyz); }; 00063 double prim_pair_gamma(int p1, int p2) const { return prim_pairs_->gamma(p1+prim1_offset_,p2+prim2_offset_); }; 00064 double prim_pair_ovlp(int p1, int p2) const { return prim_pairs_->ovlp(p1+prim1_offset_,p2+prim2_offset_); } 00065 }; 00066 00067 00069 class ShellPairsCints: virtual public SavableState { 00070 Ref<GaussianBasisSet> bs1_; 00071 Ref<GaussianBasisSet> bs2_; 00072 Ref<PrimPairsCints> prim_pairs_; 00073 Ref<ShellPairCints> shell_pair_; 00074 00075 public: 00076 ShellPairsCints(const Ref<GaussianBasisSet>&, 00077 const Ref<GaussianBasisSet>&); 00078 ShellPairsCints(const Ref<ShellPairsCints>&); 00079 ShellPairsCints(const Ref<KeyVal>&); 00080 ShellPairsCints(StateIn&); 00081 00082 ~ShellPairsCints(); 00083 00084 void save_data_state(StateOut&); 00085 00086 friend void init_shell_pair(ShellPairsCints&); 00087 ShellPairCints* shell_pair(int si, int sj) const { 00088 shell_pair_->init(bs1_->shell_to_primitive(si), bs2_->shell_to_primitive(sj)); 00089 return shell_pair_.pointer(); 00090 } 00091 }; 00092 00093 } 00094 00095 #endif 00096 00097 // Local Variables: 00098 // mode: c++ 00099 // c-file-style: "CLJ" 00100 // End:

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