r12ia.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.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_h
#define _chemistry_qc_mbptr12_r12ia_h

#ifdef __GNUC__
#pragma interface
#endif

#include <util/ref/ref.h>
#include <util/group/memory.h>

namespace sc {

/////////////////////////////////////////////////////////////////
// R12IntsAcc accumulates transformed integrals of (og|og) type
//   o = active occupied MO
//   g = general MO

class R12IntsAcc: public RefCount {

    int num_te_types_;  // Number of types of integrals in a block (usually, 3 or 4)

   protected:
    int nocc_, nocc_act_, nfzc_;
    int nbasis1_, nbasis2_;
    size_t nbasis__2_;  // nbasis_ squared - the size of a block of integrals of one type
    size_t blksize_;    // the same in bytes
    size_t blocksize_;  // hence the size of the block of num_te_types of integrals is nbasis__2_ * num_te_types
    bool committed_;    // Whether all data has been written out and ready to be read

  public:
    R12IntsAcc(int num_te_types, int nbasis1, int nbasis2, int nocc, int nfzc);
    ~R12IntsAcc();

    /// 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_; };

    /// Stores all pair block of integrals held in mem
    /// in a layout assumed throughout MBPT2_R12
    /// ni is the range of index i of integrals held in mem at the moment
    virtual void store_memorygrp(Ref<MemoryGrp>& mem, int ni)=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() { committed_ = true; };
    /// Done reading content
    virtual void deactivate() {};
    /// 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;
    /// Can this specialization be used in restarts?
    virtual bool can_restart() const =0;
};

}

#endif

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// mode: c++
// c-file-style: "CLJ"
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