r12ia_memgrp.h
//
// r12ia_memgrp.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_memgrp_h
#define _chemistry_qc_mbptr12_r12ia_memgrp_h
#ifdef __GNUC__
#pragma interface
#endif
#include <util/ref/ref.h>
#include <util/group/memory.h>
#include <chemistry/qc/mbptr12/r12ia.h>
namespace sc {
// R12IntsAcc_MemoryGrp handles transformed integrals held in memory
// by MemoryGrp
//
// The ordering of integrals in MemoryGrp buffers is not specified
// to avoid having to reorder integrals
// Each pair block has size of num_te_types*nbasis1*nbasis2
class R12IntsAcc_MemoryGrp: public R12IntsAcc {
Ref<MemoryGrp> mem_; // The MemoryGrp used by this accumulator to store integrals
int nproc_;
size_t blksize_memgrp_; // The size of the ij-block in held memory (may be larger than blksize_)
struct PairBlkInfo {
double *ints_[max_num_te_types_]; // blocks corresponding to each operator type
int refcount_[max_num_te_types_]; // number of references
distsize_t offset_; // global Memgrp offset in bytes
} *pairblk_;
// Initialization tasks common to all constructors
void init();
int ntasks() const { return mem_->n(); }
int taskid() const { return mem_->me(); }
public:
R12IntsAcc_MemoryGrp(Ref<MemoryGrp>&, int num_te_types, int ni, int nj, int nx, int ny);
R12IntsAcc_MemoryGrp(StateIn&);
~R12IntsAcc_MemoryGrp();
void save_data_state(StateOut&);
void store_memorygrp(Ref<MemoryGrp>& mem, int ni, const size_t blksize);
void store_pair_block(int i, int j, double *ints);
void deactivate();
double* retrieve_pair_block(int i, int j, tbint_type oper_type);
void release_pair_block(int i, int j, tbint_type oper_type);
bool is_local(int i, int j) const { return (ij_proc(i,j) == mem_->me());};
bool is_avail(int i, int j) const { return true;};
bool has_access(int proc) const { return true;};
bool can_restart() const { return false; };
// Utility functions
int ij_index(int i, int j) const { return i*nj_ + j; };
int ij_proc(int i, int j) const { return ij_index(i,j)%nproc_;};
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: