# csgrade12.h

    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: