csgrads2pdm.h Source File

00001 //
00002 // csgrads2pdm.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_csgrads2pdm_h
00030 #define _chemistry_qc_mbpt_csgrads2pdm_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 #define PRINT_BIGGEST_INTS 0
00044 
00045 class CSGradS2PDM: public Thread {
00046   private:
00047     int mythread;
00048     int nthread;
00049     int me;
00050     int nproc;
00051     Ref<ThreadLock> lock;
00052     Ref<GaussianBasisSet> basis;
00053     Ref<TwoBodyDerivInt> tbintder;
00054     const double *PHF;
00055     const double *P2AO;
00056     int tol;
00057     int debug;
00058     int dynamic;
00059 
00060     double **ginter;
00061     double **hf_ginter;
00062 
00063     void accum_contrib(double **sum, double **contribs);
00064   public:
00065     CSGradS2PDM(int mythread_a, int nthread_a,
00066                 int me_a, int nproc_a,
00067                 const Ref<ThreadLock> &lock_a,
00068                 const Ref<GaussianBasisSet> &basis_a,
00069                 const Ref<TwoBodyDerivInt> &tbintder_a,
00070                 const double *PHF_a, const double *P2AO_a,
00071                 int tol_a, int debug_a, int dynamic_a);
00072 
00073     ~CSGradS2PDM();
00074     void accum_mp2_contrib(double **ginter);
00075     void accum_hf_contrib(double **hf_ginter);
00076     void run();
00077 };
00078 
00079 }
00080 
00081 #endif
00082 
00083 // //////////////////////////////////////////////////////////////////////////
00084 
00085 // Local Variables:
00086 // mode: c++
00087 // c-file-style: "CLJ-CONDENSED"
00088 // End: