Main Page | Class Hierarchy | Class List | File List | Class Members | Related Pages

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:

Generated at Sat Aug 7 00:04:22 2004 for MPQC 2.2.2 using the documentation package Doxygen 1.3.8.