libsc-dev 2.3.1-16 / usr / include / sc / chemistry / qc / mbptr12 / r12ia.h

//
// r12ia.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_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>

using namespace std;

namespace sc {

/////////////////////////////////////////////////////////////////
/** R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy)
   where i, j, x, and, y lie in spaces I, J, X, and Y, respectively.
   ijxy is only the storage format, the actual type may be (ix|jy),
   (ij|xy), etc.

   Transformed integrals are usually computed
   using a parallel MO integrals transformation procedure. In general, such
   transformations will require multiple passes through AO integrals. Each pass
   produces a batch of transformed integrals. For example, a batch in direct parallel MP2 energy
   algorithm is a set of integrals {(ix|jy)}
   in which i indices are in a finite subrange of O
   and x, j, and y take any of their allowed values. For example, if batch I contains
   all integrals (ix|jy) with i greater than or equal m but less than n, then batch I+1
   contains integrals (ix|jy) with i greater than n. Integrals in batch 0 have indices
   i greater than or equal to 0.
   
   After each pass the MO integrals are contained in a MemoryGrp object. The object is
   "stored" in accumulator using <tt>store_memorygrp(Ref<MemoryGrp>& mem, int ni)</tt>.
   After all batches have been stored, the content of R12IntsAcc needs to be "committed"
   using <tt>commit()</tt>. After that blocks of MO integrals can be accessed using
   <tt>retrieve_pair_block</tt>.
    */

class R12IntsAcc: virtual public SavableState {

    int num_te_types_;  // Number of types of integrals in a block (in R12 theories -- usually 3)

   protected:
    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
    
    int next_orbital_;  // The first index of the next batch to be stored
    bool committed_;    // Whether all data has been written out and ready to be read
    bool active_;       // Whether ready to read data

    /// total number of tasks
    virtual int ntasks() const =0;
    /// ID of this task
    virtual int taskid() const =0;
    /// The index of the first orbital in the next integrals batch to be stored
    void inc_next_orbital(int ni);

  public:
    R12IntsAcc(int num_te_types, int ni, int nj, int nx, int ny);
    R12IntsAcc(StateIn&);
    ~R12IntsAcc();
    void save_data_state(StateOut&);

    /// Types of two-body operators that R12IntsAcc understands
    enum tbint_type { eri=0, r12=1, r12t1=2, r12t2=3};
    static const int max_num_te_types_ = 4;

    /// The number of types of integrals that are being handled together
    int num_te_types() const { return num_te_types_; };
    /// Rank of index space i
    int ni() const { return ni_; }
    /// Rank of index space j
    int nj() const { return nj_; }
    /// Rank of index space x
    int nx() const { return nx_; }
    /// Rank of index space y
    int ny() const { return ny_; }
    /// Size of each block of the integrals of one type, in double words
    size_t blocksize() const { return blksize_; };
    /// The index of the first orbital in the next integrals batch to be stored
    int next_orbital() const;

    /** Stores all pair block of integrals held in mem
        in a layout assumed throughout MBPT2_R12.
        Let's suppose the number of tasks is nproc, nj is the number of j indices,
        ni is the number of i indices of integrals held in
        mem at the moment. Then all integrals with a given i and j
        are stored on task (i*nj+j)/nproc and this ij block is
        (i*nj+j)%nproc -th block on this task. Each ij block contains
        num_te_types_ subblocks of integrals. Each subblock of integrals
        has blksize bytes allocated for it. Note that
        blksize may be larger than blksize_ because an ij-block of partially
        transformed integrals may be larger than the block of fully transformed integrals.
      */
    virtual void store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize = 0) =0;
    /// All member functions of this class and its children
    /// indices i and j don't include frozen orbitals
    /// Stores an ij pair block of integrals (assumes the block resides locally)
    virtual void store_pair_block(int i, int j, double *ints)=0;
    /// Commit the content of the accumulator for reading
    virtual void commit();
    /// Has the content of the accumulator been commited for reading?
    bool is_committed() { return committed_; }
    /// Call before starting to read content
    virtual void activate();
    /// Call when done reading content
    virtual void deactivate();
    /// Check if can read content
    const bool is_active() { return active_; }
    /// Retrieves an ij pair block of integrals
    virtual double* retrieve_pair_block(int i, int j, tbint_type oper_type) =0;
    /// Releases an ij pair block of integrals (if needed)
    virtual void release_pair_block(int i, int j, tbint_type oper_type) =0;
    /// Is this block stored locally?
    virtual bool is_local(int i, int j) const =0;
    /// Is this block available to this task?
    virtual bool is_avail(int i, int j) const =0;
    /// Does this task have access to all the integrals?
    virtual bool has_access(int proc) const =0;
    /** Returns the total number of tasks with access to integrals.
        If task i has access to the integrals, then twa_map[i] is its index among
        the tasks with access, -1 otherwise. */
    int tasks_with_access(vector<int>& twa_map) const;
    /// Can this specialization be used in restarts?
    virtual bool can_restart() const =0;
};

}

#endif

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