MPQC 2.3.1
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00001 // 00002 // csgrade12.h 00003 // based on csgrad.cc 00004 // 00005 // Copyright (C) 1996 Limit Point Systems, Inc. 00006 // 00007 // Author: Ida Nielsen <ida@kemi.aau.dk> 00008 // Maintainer: LPS 00009 // 00010 // This file is part of the SC Toolkit. 00011 // 00012 // The SC Toolkit is free software; you can redistribute it and/or modify 00013 // it under the terms of the GNU Library General Public License as published by 00014 // the Free Software Foundation; either version 2, or (at your option) 00015 // any later version. 00016 // 00017 // The SC Toolkit is distributed in the hope that it will be useful, 00018 // but WITHOUT ANY WARRANTY; without even the implied warranty of 00019 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00020 // GNU Library General Public License for more details. 00021 // 00022 // You should have received a copy of the GNU Library General Public License 00023 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to 00024 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. 00025 // 00026 // The U.S. Government is granted a limited license as per AL 91-7. 00027 // 00028 00029 #ifndef _chemistry_qc_mbpt_csgrade12_h 00030 #define _chemistry_qc_mbpt_csgrade12_h 00031 00032 #ifdef __GNUC__ 00033 #pragma interface 00034 #endif 00035 00036 #include <util/misc/regtime.h> 00037 #include <util/group/memory.h> 00038 #include <util/group/thread.h> 00039 #include <chemistry/qc/basis/integral.h> 00040 #include <chemistry/qc/basis/distshpair.h> 00041 00042 namespace sc { 00043 00044 #define PRINT_BIGGEST_INTS 0 00045 00046 class CSGradErep12Qtr: public Thread { 00047 private: 00048 Ref<MessageGrp> msg; 00049 Ref<MemoryGrp> mem; 00050 Ref<TwoBodyInt> tbint; 00051 Ref<GaussianBasisSet> basis; 00052 Ref<ThreadLock> lock; 00053 Ref<RegionTimer> timer; 00054 int mythread; 00055 int nthread; 00056 int ni; 00057 int nocc; 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 double print_percent_; 00067 int usep4_; 00068 DistShellPair::SharedData *shellpair_shared_data_; 00069 public: 00070 CSGradErep12Qtr(int mythread_a, int nthread_a, 00071 int me_a, int nproc_a, 00072 const Ref<MemoryGrp> &mem_a, 00073 const Ref<MessageGrp> &msg_a, 00074 const Ref<ThreadLock> &lock_a, 00075 const Ref<GaussianBasisSet> &basis_a, 00076 const Ref<TwoBodyInt> &tbint_a, 00077 int nocc_a, 00078 double **scf_vector_a, 00079 double tol_a, int debug_a, 00080 int dynamic_a, double print_percent_a, 00081 DistShellPair::SharedData *shellpair_shared_data, 00082 int usep4); 00083 ~CSGradErep12Qtr(); 00084 00085 void set_i_offset(int ioff) { i_offset = ioff; } 00086 void set_ni(int nivalue) { ni = nivalue; } 00087 00088 void run(); 00089 }; 00090 00091 } 00092 00093 #endif 00094 00095 // ////////////////////////////////////////////////////////////////////////// 00096 00097 // Local Variables: 00098 // mode: c++ 00099 // c-file-style: "CLJ-CONDENSED" 00100 // End: