distshpair.h

//
// distshpair.h
// based on mbpt/distsh.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Ida Nielsen <ida@kemi.aau.dk>
// Updated: Edward Valeev <edward.valeev@chemistry.gatech.edu>
// 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_basis_distshpair_h
#define _chemistry_qc_basis_distshpair_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>
 
using namespace sc;
 
namespace sc {
 
class DistShellPair {
  public:
     class SharedData {
       public:
         volatile long int shellpair_;
         SharedData() { init(); }
         void init() { shellpair_ = 0; }
     };
  private:
    Ref<MessageGrp> msg_;
    int nthread_;
    Ref<ThreadLock> lock_;
    Ref<GaussianBasisSet> bs1_;
    Ref<GaussianBasisSet> bs2_;
    bool bs1_eq_bs2_;
    bool task_dynamic_;
    bool thread_dynamic_;
    int debug_;
    // How often updates are printed (i.e. every 10% of total work)
    double print_percent_;
    SharedData *shared_;
 
    // Number of tasks handled by thread 0 in task 0:
    // if dynamic == true : it will distribute all of them
    // if dynamic == false : it will handle its share
    long int ntask_;
    // Print period
    long int print_interval_;
    // Index of the next task to be served
    long int current_shellpair_;
 
    // for dynamic load balancing
    int req_type_;
    int ans_type_;
    int ncpu_less_0_;
    void serve_tasks();
 
    // for static load balancing
    int S_, R_;          // NOTE: S is in bs1, R is in bs2
    int ncpu_;
    int incS_, incR_;
    int mythread_;
 
    // sorted work for dynamic load balancing
    int *cost_;
    int *Svec_;
    int *Rvec_;
    int *Ivec_;
 
    void init_dynamic_work();
  public:
    DistShellPair(const Ref<MessageGrp> &, int nthread, int mythread,
                  const Ref<ThreadLock>& lock,
                  const Ref<GaussianBasisSet>& bs1, const Ref<GaussianBasisSet>& bs2,
                  bool dynamic, SharedData *shared = 0);
    ~DistShellPair();
    void init();
    void set_debug(int d) { debug_ = d; }
    void set_print_percent(double p);
    int get_task(int &P, int &Q);
};
 
}
 
#endif
 
// //////////////////////////////////////////////////////////////////////////
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End: