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# hsoshf.h

    00001 //
    00002 // hsoshf.h --- definition of the high-spin open shell Hartree-Fock SCF class
    00003 //
    00004 // Copyright (C) 1997 Limit Point Systems, Inc.
    00005 //
    00006 // Author: Edward Seidl <seidl@janed.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_scf_hsoshf_h
    00029 #define _chemistry_qc_scf_hsoshf_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <chemistry/qc/scf/hsosscf.h>
    00036
    00037 namespace sc {
    00038
    00039 // //////////////////////////////////////////////////////////////////////////
    00040
    00042 class HSOSHF: public HSOSSCF {
    00043   public:
    00044     HSOSHF(StateIn&);
    00045     HSOSHF(const Ref<KeyVal>&);
    00046     ~HSOSHF();
    00047
    00048     void save_data_state(StateOut&);
    00049
    00050     void print(std::ostream&o=ExEnv::out0()) const;
    00051
    00052     void two_body_energy(double &ec, double &ex);
    00053
    00054     int value_implemented() const;
    00055     int gradient_implemented() const;
    00056
    00057   protected:
    00058     void ao_fock(double accuracy);
    00059     void two_body_deriv(double*);
    00060 };
    00061
    00062 }
    00063
    00064 #endif
    00065
    00066 // Local Variables:
    00067 // mode: c++
    00068 // c-file-style: "ETS"
    00069 // End: