src/lib/chemistry/qc/mbptr12/r12ia.h

//
// r12ia.h
//
// Copyright (C) 2002 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.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_h
#define _chemistry_qc_mbptr12_r12ia_h

#ifdef __GNUC__
#pragma interface
#endif

#include <vector>
#include <util/ref/ref.h>
#include <util/state/state.h>
#include <util/state/statein.h>
#include <util/state/stateout.h>
#include <util/group/memory.h>
#include <chemistry/qc/basis/tbint.h>

using namespace std;

namespace sc {


class R12IntsAcc: virtual public SavableState {
  public:
    // mem will be used to fetch data
    R12IntsAcc(int num_te_types, int ni, int nj, int nx, int ny);
    R12IntsAcc(StateIn&);
    virtual ~R12IntsAcc();
    void save_data_state(StateOut&);

    typedef unsigned int tbint_type;
    static const unsigned int max_num_te_types_ = TwoBodyInt::max_num_tbint_types;

    int num_te_types() const { return num_te_types_; };
    int ni() const { return ni_; }
    int nj() const { return nj_; }
    int nx() const { return nx_; }
    int ny() const { return ny_; }
    size_t blocksize() const { return blocksize_; };
    // return blksize_
    size_t blksize() const { return blksize_; }

    virtual void activate() { active_ = true; }
    virtual void deactivate() { active_ = false; }
    virtual bool data_persistent() const =0;
    virtual const double * retrieve_pair_block(int i, int j, tbint_type oper_type) const =0;
    virtual void release_pair_block(int i, int j, tbint_type oper_type) const =0;
    virtual void store_pair_block(int i, int j, tbint_type oper_type, const double* ints) =0;

    int ij_index(int i, int j) const { return i*nj_ + j; };

    virtual bool is_avail(int i, int j) const =0;
    virtual bool is_local(int i, int j) const =0;
    virtual bool has_access(int proc) const =0;
    int tasks_with_access(vector<int>& twa_map) const;

  private:
    static const int classdebug_ = 0;

    int num_te_types_;  // Number of types of integrals in a block
    Ref<MessageGrp> msg_;
    int ni_, nj_;
    int nx_, ny_;
    size_t nxy_;        // nx_ * ny_  - the number of integrals of one type in a block
    size_t blksize_;    // the same in bytes
    size_t blocksize_;  // hence the size of the block of num_te_types of integrals is blksize_ * num_te_types

    bool active_;

   protected:
    // return nxy_
    size_t nxy() const { return nxy_; }
    // return active_
    bool active() const { return active_; }
    int ntasks() const { return msg_->n(); }
    int me() const { return msg_->me(); }
    int classdebug() const { return classdebug_; }

};


namespace detail {

  void store_memorygrp(Ref<R12IntsAcc>& acc, Ref<MemoryGrp>& mem, int i_offset,
                       int ni, const size_t blksize_memgrp = 0);

  void restore_memorygrp(Ref<R12IntsAcc>& acc, Ref<MemoryGrp>& mem, int i_offset,
                         int ni, const size_t blksize_memgrp = 0);

}

}

#endif

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

---