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csgrad34qb.h

    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: