transform_12inds.h

00001 //
00002 // transform_12inds.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_transform12inds_h
00029 #define _chemistry_qc_mbpt_transform12inds_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_12Inds: 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_12Inds(const Ref<TwoBodyMOIntsTransform>& tform,
00064     int mythread, int nthread, const Ref<ThreadLock>& lock, const Ref<TwoBodyInt> &tbint,
00065     double tol, int debug);
00066     ~TwoBodyMOIntsTransform_12Inds();
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:

Generated at Mon Dec 3 23:23:42 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.