MPQC 2.3.1
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00001 // 00002 // transform_123inds.h 00003 // 00004 // Copyright (C) 2004 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_mbpt_transform123inds_h 00029 #define _chemistry_qc_mbpt_transform123inds_h 00030 00031 #ifdef __GNUC__ 00032 #pragma interface 00033 #endif 00034 00035 #include <util/misc/regtime.h> 00036 #include <util/group/memory.h> 00037 #include <util/group/thread.h> 00038 #include <chemistry/qc/basis/integral.h> 00039 #include <chemistry/qc/mbptr12/transform_tbint.h> 00040 00041 namespace sc { 00042 00043 #define PRINT_BIGGEST_INTS 0 00044 00045 class TwoBodyMOIntsTransform_123Inds: public Thread { 00046 00047 Ref<TwoBodyMOIntsTransform> tform_; 00048 Ref<TwoBodyInt> tbint_; 00049 Ref<ThreadLock> lock_; 00050 Ref<RegionTimer> timer_; 00051 00052 int mythread_; 00053 int nthread_; 00054 int ni_; // Number of i-indices handled in each pass 00055 int i_offset_; // first i-index handled in this pass 00056 00057 double tol_; 00058 int debug_; 00059 00060 int aoint_computed_; 00061 00062 public: 00063 TwoBodyMOIntsTransform_123Inds(const Ref<TwoBodyMOIntsTransform>& tform, 00064 int mythread, int nthread, const Ref<ThreadLock>& lock, const Ref<TwoBodyInt> &tbint, 00065 double tol, int debug); 00066 ~TwoBodyMOIntsTransform_123Inds(); 00067 00068 void set_i_offset(const int ioff) { i_offset_ = ioff; } 00069 void set_ni(const int nivalue) { ni_ = nivalue; } 00070 00071 void run(); 00072 }; 00073 00074 } 00075 00076 #endif 00077 00078 // ////////////////////////////////////////////////////////////////////////// 00079 00080 // Local Variables: 00081 // mode: c++ 00082 // c-file-style: "CLJ-CONDENSED" 00083 // End: