transform_123inds.h

//
// transform_123inds.h
//
// Copyright (C) 2004 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
 
#ifndef _chemistry_qc_mbpt_transform123inds_h
#define _chemistry_qc_mbpt_transform123inds_h
 
#include <util/misc/regtime.h>
#include <util/group/memory.h>
#include <util/group/thread.h>
#include <chemistry/qc/basis/integral.h>
#include <chemistry/qc/lcao/transform_tbint.h>
 
namespace sc {
 
#define PRINT_BIGGEST_INTS 0
 
class TwoBodyMOIntsTransform_123Inds: public Thread {
 
    Ref<TwoBodyMOIntsTransform> tform_;
    Ref<TwoBodyInt> tbint_;
    Ref<ThreadLock> lock_;
    Ref<RegionTimer> timer_;
 
    int mythread_;
    int nthread_;
    int ni_;        // Number of i-indices handled in each pass
    int i_offset_;  // first i-index handled in this pass
 
    double tol_;
    int debug_;
 
    int aoint_computed_;
 
  public:
    TwoBodyMOIntsTransform_123Inds(const Ref<TwoBodyMOIntsTransform>& tform,
    int mythread, int nthread, const Ref<ThreadLock>& lock, const Ref<TwoBodyInt> &tbint,
    double tol, int debug);
    ~TwoBodyMOIntsTransform_123Inds();
 
    void set_i_offset(const int ioff) { i_offset_ = ioff; }
    void set_ni(const int nivalue) { ni_ = nivalue; }
 
    void run();
 
    static size_t compute_required_dynamic_memory(const TwoBodyMOIntsTransform& tform,
                                                  int ibatchsize);
};
 
}
 
#endif
 
// //////////////////////////////////////////////////////////////////////////
 
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