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# r12ia.h

    00001 //
    00002 // r12ia.h
    00003 //
    00004 // Copyright (C) 2002 Edward Valeev
    00005 //
    00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
    00007 // Maintainer: EV
    00008 //
    00009 // This file is part of the SC Toolkit.
    00010 //
    00011 // The SC Toolkit is free software; you can redistribute it and/or modify
    00012 // it under the terms of the GNU Library General Public License as published by
    00013 // the Free Software Foundation; either version 2, or (at your option)
    00014 // any later version.
    00015 //
    00016 // The SC Toolkit is distributed in the hope that it will be useful,
    00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
    00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00019 // GNU Library General Public License for more details.
    00020 //
    00021 // You should have received a copy of the GNU Library General Public License
    00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
    00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
    00024 //
    00025 // The U.S. Government is granted a limited license as per AL 91-7.
    00026 //
    00027
    00028 #ifndef _chemistry_qc_mbptr12_r12ia_h
    00029 #define _chemistry_qc_mbptr12_r12ia_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <util/ref/ref.h>
    00036 #include <util/group/memory.h>
    00037
    00038 namespace sc {
    00039
    00041 // R12IntsAcc accumulates transformed integrals of (og|og) type
    00042 //   o = active occupied MO
    00043 //   g = general MO
    00044
    00045 class R12IntsAcc: public RefCount {
    00046
    00047     int num_te_types_;  // Number of types of integrals in a block (usually, 3 or 4)
    00048
    00049    protected:
    00050     int nocc_, nocc_act_, nfzc_;
    00051     int nbasis1_, nbasis2_;
    00052     size_t nbasis__2_;  // nbasis_ squared - the size of a block of integrals of one type
    00053     size_t blksize_;    // the same in bytes
    00054     size_t blocksize_;  // hence the size of the block of num_te_types of integrals is nbasis__2_ * num_te_types
    00055     bool committed_;    // Whether all data has been written out and ready to be read
    00056
    00057   public:
    00058     R12IntsAcc(int num_te_types, int nbasis1, int nbasis2, int nocc, int nfzc);
    00059     ~R12IntsAcc();
    00060
    00062     enum tbint_type { eri=0, r12=1, r12t1=2, r12t2=3};
    00063     static const int max_num_te_types_ = 4;
    00064
    00066     int num_te_types() const { return num_te_types_; };
    00067
    00071     virtual void store_memorygrp(Ref<MemoryGrp>& mem, int ni)=0;
    00075     virtual void store_pair_block(int i, int j, double *ints)=0;
    00077     virtual void commit() { committed_ = true; };
    00079     virtual void deactivate() {};
    00081     virtual double* retrieve_pair_block(int i, int j, tbint_type oper_type) =0;
    00083     virtual void release_pair_block(int i, int j, tbint_type oper_type) =0;
    00085     virtual bool is_local(int i, int j) const =0;
    00087     virtual bool is_avail(int i, int j) const =0;
    00089     virtual bool has_access(int proc) const =0;
    00091     virtual bool can_restart() const =0;
    00092 };
    00093
    00094 }
    00095
    00096 #endif
    00097
    00098 // Local Variables:
    00099 // mode: c++
    00100 // c-file-style: "CLJ"
    00101 // End: