uhf.h

00001 //
00002 // uhf.h --- definition of the unrestricted Hartree-Fock 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_uhf_h
00029 #define _chemistry_qc_scf_uhf_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <chemistry/qc/scf/uscf.h>
00036 
00037 namespace sc {
00038 
00039 // //////////////////////////////////////////////////////////////////////////
00040 
00044 class UHF: public UnrestrictedSCF {
00045   public:
00046     UHF(StateIn&);
00051     UHF(const Ref<KeyVal>&);
00052     ~UHF();
00053 
00054     void save_data_state(StateOut&);
00055 
00056     void print(std::ostream&o=ExEnv::out0()) const;
00057 
00058     void two_body_energy(double &ec, double &ex);
00059 
00060     int value_implemented() const;
00061     int gradient_implemented() const;
00062 
00063   protected:
00064     void ao_fock(double accuracy);
00065     void two_body_deriv(double*);
00066 };
00067 
00068 }
00069 
00070 #endif
00071 
00072 // Local Variables:
00073 // mode: c++
00074 // c-file-style: "ETS"
00075 // End:

Generated at Mon Dec 3 23:23:42 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.