r12ia_mpiiofile.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。

//
// r12ia_mpiiofile.h
//
// Copyright (C) 2002 Edward Valeev
//
// Author: Edward Valeev <[e-mail]>
// 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_mbptr12_r12ia_mpiiofile_h
#define _chemistry_qc_mbptr12_r12ia_mpiiofile_h

#ifdef __GNUC__
#pragma interface
#endif

#include <mpi.h>
#include <util/ref/ref.h>
#include <util/group/memory.h>
#include <chemistry/qc/mbptr12/r12ia.h>

namespace sc {

//////////////////////////////////////////////////////////////////////////
// R12IntsAcc_MPIIOFile handles transformed integrals stored in a binary
// file accessed through MPI-IO. This is an abstract base for MPIIO-based
// accumulators using individual and collective I/O.
//
// The ordering of integrals in blocks is not specified
// to avoid having to reorder integrals
// Each pair block has size of num_te_types*nbasis1*nbasis2

class R12IntsAcc_MPIIOFile: public R12IntsAcc {

  protected:
    Ref<MemoryGrp> mem_; // The MemoryGrp associated with this accumulator
    int nproc_;
    size_t nints_per_block_;  // number of integrals per block = num_te_types*nbasis__2_
    int icounter_;      // the number of i's for which blocks have been written to 
    char *filename_;
    MPI_File datafile_;

    struct PairBlkInfo {
      double* ints_[max_num_te_types_];      // blocks corresponding to each operator type
      int refcount_[max_num_te_types_];      // number of references
      MPI_Offset offset_;      // location in file (in bytes)
    } *pairblk_;

    /// Utility function to check MPI I/O error codes.
    void check_error_code_(int errcod) const;
    
  public:
    R12IntsAcc_MPIIOFile(Ref<MemoryGrp>& mem, const char *filename, int num_te_types, int nbasis1, int nbasis2,
			 int nocc, int nfzc, bool restart);
    ~R12IntsAcc_MPIIOFile();

    /// Stores an ij pair block of integrals to the file
    void store_pair_block(int i, int j, double *ints);
    /// Commit the content of the accumulator for reading - deactivate the associated MemoryGrp
    /// This is a collective operation
    void commit();
    /// Done reading content - activate the associated MemoryGrp
    /// This is a collective operation
    void deactivate();
    /// Releases an ij pair block of integrals
    void release_pair_block(int i, int j, tbint_type oper_type);
    /// Is this block stored locally?
    bool is_local(int i, int j) const { return true;};
    /// In this implementation blocks are available everywhere
    bool is_avail(int i, int j) const { return true;};
    /// Does this task have access to all the integrals?
    bool has_access(int proc) const { return true;};
    /// Can restart MPI-IO-based accumulator
    bool can_restart() const { return true; };

    // Utility functions
    int ij_index(int i, int j) const { return i*nocc_act_ + j; };
};

//////////////////////////////////////////////////////////////////////////////
// R12IntsAcc_MPIIOFile_Ind handles transformed integrals stored in a binary
// file accessed through MPI-IO individual I/O routines.
//
// The ordering of integrals in blocks is not specified
// to avoid having to reorder integrals
// Each pair block has size of num_te_types*nbasis*nbasis

class R12IntsAcc_MPIIOFile_Ind: public R12IntsAcc_MPIIOFile {

  public:
    R12IntsAcc_MPIIOFile_Ind(Ref<MemoryGrp>& mem, const char *filename, int num_te_types, int nbasis1, int nbasis2,
			     int nocc, int nfzc, bool restart);
    ~R12IntsAcc_MPIIOFile_Ind();

    /// Stores all pair block of integrals held in mem.
    /// By default blocks are appended to the end of the same file, i.e.
    /// they are assumed to have come from consecutive passes of
    /// the same transformation
    /// This is a collective operation
    void store_memorygrp(Ref<MemoryGrp>& mem, int ni);
    /// Retrieves an ij pair block of integrals from the file
    double* retrieve_pair_block(int i, int j, tbint_type oper_type);
};

}

#endif

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