MPQC
2.3.1
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00001 // 00002 // csgrad34qb.h 00003 // based on csgrad.cc 00004 // 00005 // Copyright (C) 1996 Limit Point Systems, Inc. 00006 // 00007 // Author: Ida Nielsen <ibniels@ca.sandia.gov> 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_csgrad34qb_h 00030 #define _chemistry_qc_mbpt_csgrad34qb_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 class CSGrad34Qbtr: public Thread { 00045 private: 00046 Ref<MessageGrp> msg; 00047 Ref<MemoryGrp> mem; 00048 Ref<TwoBodyInt> tbint; 00049 Ref<TwoBodyDerivInt> tbintder; 00050 Ref<GaussianBasisSet> basis; 00051 Ref<ThreadLock> lock; 00052 Ref<RegionTimer> timer; 00053 int mythread; 00054 int nthread; 00055 int ni; 00056 int nocc; 00057 int nfzc; 00058 int i_offset; 00059 int aointder_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 dograd; 00068 int natom; 00069 double *Lpi; 00070 double **ginter; 00071 DistShellPair::SharedData *shellpair_shared_data_; 00072 public: 00073 CSGrad34Qbtr(int mythread_a, int nthread_a, 00074 int me_a, int nproc_a, 00075 const Ref<MemoryGrp> &mem_a, 00076 const Ref<MessageGrp> &msg_a, 00077 const Ref<ThreadLock> &lock_a, 00078 const Ref<GaussianBasisSet> &basis_a, 00079 const Ref<TwoBodyInt> &tbint_a, 00080 const Ref<TwoBodyDerivInt> &tbintder_a, 00081 int nocc_a, int nfzc_a, 00082 double **scf_vector_a, 00083 double tol_a, int debug_a, 00084 int dynamic_a, double print_percent_a, 00085 DistShellPair::SharedData *shellpair_shared_data, 00086 int dograd_a, int natom_a); 00087 ~CSGrad34Qbtr(); 00088 00089 void set_i_offset(int ioff) { i_offset = ioff; } 00090 void set_ni(int nivalue) { ni = nivalue; } 00091 void run(); 00092 double *get_Lpi() { return Lpi ;} 00093 double **get_ginter() { return ginter ;} 00094 int get_aointder_computed() { return aointder_computed ;} 00095 }; 00096 00097 } 00098 00099 #endif 00100 00101 // ////////////////////////////////////////////////////////////////////////// 00102 00103 // Local Variables: 00104 // mode: c++ 00105 // c-file-style: "CLJ-CONDENSED" 00106 // End: