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# 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: