r12ia_memgrp.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_memgrp.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_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_;

    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_;

  public:
    R12IntsAcc_MemoryGrp(Ref<MemoryGrp>&, int num_te_types, int nbasis1, int nbasis2, int nocc, int nfzc);
    ~R12IntsAcc_MemoryGrp();

    /// 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
    void store_memorygrp(Ref<MemoryGrp>& mem, int ni);
    /// 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
    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*nocc_act_ + 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: