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# mp2extrap.h

    00001 //
    00002 // mp2extrap.h
    00003 //
    00004 // Copyright (C) 1998 Limit Point Systems, Inc.
    00005 //
    00006 // Author: Curtis Janssen <cljanss@limitpt.com>
    00007 // Maintainer: LPS
    00008 //
    00009 // This file is part of the SC Toolkit.
    00010 //
    00011 // The SC Toolkit is free software; you can redistribute it and/or modify
    00012 // it under the terms of the GNU Library General Public License as published by
    00013 // the Free Software Foundation; either version 2, or (at your option)
    00014 // any later version.
    00015 //
    00016 // The SC Toolkit is distributed in the hope that it will be useful,
    00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
    00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00019 // GNU Library General Public License for more details.
    00020 //
    00021 // You should have received a copy of the GNU Library General Public License
    00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
    00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
    00024 //
    00025 // The U.S. Government is granted a limited license as per AL 91-7.
    00026 //
    00027
    00028 #ifndef _chemistry_qc_mbpt_mp2extrap_h
    00029 #define _chemistry_qc_mbpt_mp2extrap_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <chemistry/molecule/energy.h>
    00036
    00037 namespace sc {
    00038
    00039 class MP2BasisExtrap: public SumMolecularEnergy {
    00040   protected:
    00041     void compute();
    00042   public:
    00043     MP2BasisExtrap(const Ref<KeyVal> &);
    00044     MP2BasisExtrap(StateIn&);
    00045     ~MP2BasisExtrap();
    00046
    00047     void save_data_state(StateOut&);
    00048 };
    00049
    00050 }
    00051
    00052 #endif
    00053
    00054 // Local Variables:
    00055 // mode: c++
    00056 // c-file-style: "CLJ"
    00057 // End: