MPQC 2.3.1

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csgrads2pdm.h

    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: