source: ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/r12ia_memgrp.h@ 1ca493a

//
// r12ia_memgrp.h
//
// Copyright (C) 2002 Edward Valeev
//
// Author: Edward Valeev <edward.valeev@chemistry.gatech.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_mbptr12_r12ia_memgrp_h
#define _chemistry_qc_mbptr12_r12ia_memgrp_h

#ifdef __GNUC__
#pragma interface
#endif

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

namespace sc {

/////////////////////////////////////////////////////////////////////
// R12IntsAcc_MemoryGrp handles transformed integrals held in memory
// by MemoryGrp
//
// The ordering of integrals in MemoryGrp buffers is not specified
// to avoid having to reorder integrals
// Each pair block has size of num_te_types*nbasis1*nbasis2

class R12IntsAcc_MemoryGrp: public R12IntsAcc {

    Ref<MemoryGrp> mem_; // The MemoryGrp used by this accumulator to store integrals
    int nproc_;
    size_t blksize_memgrp_;  // The size of the ij-block in held memory (may be larger than blksize_)

    struct PairBlkInfo {
      double *ints_[max_num_te_types_];         // blocks corresponding to each operator type
      int refcount_[max_num_te_types_];          // number of references
      distsize_t offset_;    // global Memgrp offset in bytes
    } *pairblk_;
    
    // Initialization tasks common to all constructors
    void init();
    /// total number of tasks
    int ntasks() const { return mem_->n(); }
    /// ID of this task
    int taskid() const { return mem_->me(); }
    
  public:
    R12IntsAcc_MemoryGrp(Ref<MemoryGrp>&, int num_te_types, int ni, int nj, int nx, int ny);
    R12IntsAcc_MemoryGrp(StateIn&);
    ~R12IntsAcc_MemoryGrp();
    void save_data_state(StateOut&);

    /** Stores all pair block of integrals held in mem
     mem must be the same as mem_ used to construct this
     This is a collective operation. See documentation for R12IntsAcc::store_memorygrp()
     for more info.
     */
    void store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize);
    /// Stores an ij pair block of integrals (assumes the block resides locally)
    void store_pair_block(int i, int j, double *ints);
    /// Done reading content - call set_localsize(0) on the associated MemoryGrp
    /// This is a collective operation. This accumulator cannot be activated again.
    void deactivate();
    /// Retrieves an ij pair block of integrals
    double* retrieve_pair_block(int i, int j, tbint_type oper_type);
    /// Releases an ij pair block of integrals (if needed)
    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 (ij_proc(i,j) == mem_->me());};
    /// In this implementation all blocks are globally available
    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;};
    /// Cannot restart MemoryGrp-based accumulator
    bool can_restart() const { return false; };

    // Utility functions
    int ij_index(int i, int j) const { return i*nj_ + j; };
    int ij_proc(int i, int j) const { return ij_index(i,j)%nproc_;};
};

}

#endif

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