hsosv1e1.h Source File

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: