uks.h Source File

00001 //
00002 // uks.h --- definition of the unrestricted Kohn-Sham 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_uks_h
00029 #define _chemistry_qc_scf_uks_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <chemistry/qc/scf/uscf.h>
00036 #include <chemistry/qc/dft/integrator.h>
00037 #include <chemistry/qc/dft/functional.h>
00038 
00039 namespace sc {
00040 
00041 // //////////////////////////////////////////////////////////////////////////
00042 
00043 class UKS: public UnrestrictedSCF {
00044   protected:
00045     Ref<DenIntegrator> integrator_;
00046     Ref<DenFunctional> functional_;
00047     RefSymmSCMatrix vaxc_;
00048     RefSymmSCMatrix vbxc_;
00049 
00050   public:
00051     UKS(StateIn&);
00052     UKS(const Ref<KeyVal>&);
00053     ~UKS();
00054 
00055     void save_data_state(StateOut&);
00056 
00057     void print(std::ostream&o=ExEnv::out0()) const;
00058 
00059     void two_body_energy(double &ec, double &ex);
00060 
00061     int value_implemented() const;
00062     int gradient_implemented() const;
00063 
00064   protected:
00065     double exc_;
00066     
00067     void ao_fock(double accuracy);
00068     double scf_energy();
00069     Ref<SCExtrapData> extrap_data();
00070     void two_body_deriv(double*);
00071 
00072     void init_vector();
00073     void done_vector();
00074 };
00075 
00076 }
00077 
00078 #endif
00079 
00080 // Local Variables:
00081 // mode: c++
00082 // c-file-style: "ETS"
00083 // End: