MPQC 2.3.1
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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: