hsoshf.h Source File

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: