MPQC 2.3.1

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hsosv1e1.h

    00001 //
    00002 // hsosv1e1.h
    00003 // based on csgrade12.h
    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_hsosv1e1_h
    00030 #define _chemistry_qc_mbpt_hsosv1e1_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
    00041 namespace sc {
    00042
    00043 class HSOSV1Erep1Qtr: public Thread {
    00044   private:
    00045     int mythread;
    00046     int nthread;
    00047     int me;
    00048     int nproc;
    00049     Ref<RegionTimer> timer;
    00050     Ref<ThreadLock> lock;
    00051     Ref<GaussianBasisSet> basis;
    00052     Ref<TwoBodyInt> tbint;
    00053     int ni,i_offset;
    00054     double **scf_vector;
    00055     double tol;
    00056     int debug;
    00057
    00058     double *trans_int1;
    00059     double aoint_computed_;
    00060     int nfuncmax;
    00061     int nbasis;
    00062     int nshell;
    00063
    00064     int R,S,nr,ns;
    00065   public:
    00066     HSOSV1Erep1Qtr(int mythread_a, int nthread_a,
    00067                    int me_a, int nproc_a,
    00068                    const Ref<ThreadLock> &lock_a,
    00069                    const Ref<GaussianBasisSet> &basis_a,
    00070                    const Ref<TwoBodyInt> &tbint_a,
    00071                    int ni_a, double **scf_vector_a,
    00072                    double tol_a, int debug_a);
    00073     ~HSOSV1Erep1Qtr();
    00074
    00075     void run();
    00076
    00077     void accum_buffer(double *buffer);
    00078     void set_data(int R_a,int nr_a,int S_a,int ns_a,int ni_a, int ioffset_a);
    00079     double aoint_computed() { return aoint_computed_; }
    00080 };
    00081
    00082 }
    00083
    00084 #endif
    00085
    00086 // //////////////////////////////////////////////////////////////////////////
    00087
    00088 // Local Variables:
    00089 // mode: c++
    00090 // c-file-style: "CLJ-CONDENSED"
    00091 // End: