MPQC 2.3.1

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transform_123inds.h

    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: