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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 <vector>
    00036 #include <util/ref/ref.h>
    00037 #include <util/state/state.h>
    00038 #include <util/state/statein.h>
    00039 #include <util/state/stateout.h>
    00040 #include <util/group/memory.h>
    00041
    00042 using namespace std;
    00043
    00044 namespace sc {
    00045
    00047
    00070 class R12IntsAcc: virtual public SavableState {
    00071
    00072     int num_te_types_;  // Number of types of integrals in a block (in R12 theories -- usually 3)
    00073
    00074    protected:
    00075     int ni_, nj_;
    00076     int nx_, ny_;
    00077     size_t nxy_;        // nx_ * ny_  - the number of integrals of one type in a block
    00078     size_t blksize_;    // the same in bytes
    00079     size_t blocksize_;  // hence the size of the block of num_te_types of integrals is blksize_ * num_te_types
    00080
    00081     int next_orbital_;  // The first index of the next batch to be stored
    00082     bool committed_;    // Whether all data has been written out and ready to be read
    00083     bool active_;       // Whether ready to read data
    00084
    00086     virtual int ntasks() const =0;
    00088     virtual int taskid() const =0;
    00090     void inc_next_orbital(int ni);
    00091
    00092   public:
    00093     R12IntsAcc(int num_te_types, int ni, int nj, int nx, int ny);
    00094     R12IntsAcc(StateIn&);
    00095     ~R12IntsAcc();
    00096     void save_data_state(StateOut&);
    00097
    00099     enum tbint_type { eri=0, r12=1, r12t1=2, r12t2=3};
    00100     static const int max_num_te_types_ = 4;
    00101
    00103     int num_te_types() const { return num_te_types_; };
    00105     int ni() const { return ni_; }
    00107     int nj() const { return nj_; }
    00109     int nx() const { return nx_; }
    00111     int ny() const { return ny_; }
    00113     size_t blocksize() const { return blksize_; };
    00115     int next_orbital() const;
    00116
    00129     virtual void store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize = 0) =0;
    00133     virtual void store_pair_block(int i, int j, double *ints)=0;
    00135     virtual void commit();
    00137     bool is_committed() { return committed_; }
    00139     virtual void activate();
    00141     virtual void deactivate();
    00143     const bool is_active() { return active_; }
    00145     virtual double* retrieve_pair_block(int i, int j, tbint_type oper_type) =0;
    00147     virtual void release_pair_block(int i, int j, tbint_type oper_type) =0;
    00149     virtual bool is_local(int i, int j) const =0;
    00151     virtual bool is_avail(int i, int j) const =0;
    00153     virtual bool has_access(int proc) const =0;
    00157     int tasks_with_access(vector<int>& twa_map) const;
    00159     virtual bool can_restart() const =0;
    00160 };
    00161
    00162 }
    00163
    00164 #endif
    00165
    00166 // Local Variables:
    00167 // mode: c++
    00168 // c-file-style: "CLJ"
    00169 // End: