distsh.h

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

//
// distsh.h
// based on csgrade12.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen <[e-mail]>
// Maintainer: LPS
//
// 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_distsh_h
#define _chemistry_qc_mbpt_distsh_h

#ifdef __GNUC__
#pragma interface
#endif

#include <util/misc/regtime.h>
#include <util/group/message.h>
#include <util/group/thread.h>
#include <chemistry/qc/basis/basis.h>

namespace sc {

/// Distributes shell pairs either statically or dynamically.
class DistShellPair {
  private:
    Ref<MessageGrp> msg_;
    int nthread_;
    Ref<ThreadLock> lock_;
    Ref<GaussianBasisSet> basis_;
    int dynamic_;
    int debug_;
    int print_percent_;

    // for dynamic load balancing
    int req_type_;
    int ans_type_;
    int ncpu_less_0_;
    void serve_tasks();

    // for static load balancing
    int S_, R_;
    int ncpu_;
    int mythread_;
    int ntask_;
    int print_interval_;
    int print_index_;
  public:
    DistShellPair(const Ref<MessageGrp> &, int nthread, int mythread,
                  const Ref<ThreadLock> &,
                  const Ref<GaussianBasisSet> &);
    ~DistShellPair();
    /// Resets to the first shell.
    void init();
    /// Whether or not to use dynamic load balancing.
    void set_dynamic(int d);
    /// How much stuff to print out.
    void set_debug(int d) { debug_ = d; }
    /// How often to print status from node 0.
    void set_print_percent(int p) { print_percent_ = p; }
    /** Puts the current P>=Q shell pair into P and Q and returns 1.
        When there are no more shell pairs to be processed by this processor,
        0 is returned.  Once we start doing get_tasks, we have to go to the
        end if dyanmic load balancing is used. */
    int get_task(int &P, int &Q);
};

}

#endif

// //////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End: