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

trans123_r12a_abs.h

00001 // 00002 // trans123_r12a_abs.h 00003 // 00004 // Copyright (C) 2003 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_mbpt_trans123r12aabs_h 00029 #define _chemistry_qc_mbpt_trans123r12aabs_h 00030 00031 #ifdef __GNUC__ 00032 #pragma interface 00033 #endif 00034 00035 #include <util/misc/regtime.h> 00036 #include <util/group/memory.h> 00037 #include <util/group/thread.h> 00038 #include <chemistry/qc/basis/integral.h> 00039 00040 namespace sc { 00041 00042 #define PRINT_BIGGEST_INTS 0 00043 00044 class R12A_ABS_123Qtr: public Thread { 00045 private: 00046 Ref<MessageGrp> msg; 00047 Ref<MemoryGrp> mem; 00048 Ref<TwoBodyInt> tbint; 00049 Ref<GaussianBasisSet> basis; 00050 Ref<GaussianBasisSet> aux_basis; 00051 Ref<ThreadLock> lock; 00052 Ref<RegionTimer> timer; 00053 int mythread; 00054 int nthread; 00055 int ni; 00056 int nocc; 00057 int nocc_act; 00058 int i_offset; 00059 int aoint_computed; 00060 int me; 00061 int nproc; 00062 double tol; 00063 double **scf_vector; 00064 int debug; 00065 int dynamic_; 00066 00067 Ref<GaussianBasisSet> bs1_; 00068 Ref<GaussianBasisSet> bs2_; 00069 Ref<GaussianBasisSet> bs3_; 00070 Ref<GaussianBasisSet> bs4_; 00071 00072 public: 00073 R12A_ABS_123Qtr(int mythread, int nthread, 00074 int me, int nproc, 00075 const Ref<MemoryGrp> &mem, 00076 const Ref<MessageGrp> &msg, 00077 const Ref<ThreadLock> &lock, 00078 const Ref<GaussianBasisSet> &basis, 00079 const Ref<GaussianBasisSet> &aux_basis, 00080 const Ref<TwoBodyInt> &tbint, 00081 int nocc, int nocc_act, 00082 double **scf_vector, 00083 double tol, int debug, 00084 int dynamic); 00085 ~R12A_ABS_123Qtr(); 00086 00087 void set_i_offset(int ioff) { i_offset = ioff; } 00088 void set_ni(int nivalue) { ni = nivalue; } 00089 00091 //static size_t storage_required(int nocc_act, int nocc, Ref<GaussianBasisSet>& bs, Ref<GaussianBasisSet>& bs_aux) const; 00092 00093 void run(); 00094 }; 00095 00096 } 00097 00098 #endif 00099 00100 // ////////////////////////////////////////////////////////////////////////// 00101 00102 // Local Variables: 00103 // mode: c++ 00104 // c-file-style: "CLJ-CONDENSED" 00105 // End:

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