# uks.h

    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
    00047 class UKS: public UnrestrictedSCF {
    00048   protected:
    00049     Ref<DenIntegrator> integrator_;
    00050     Ref<DenFunctional> functional_;
    00051     RefSymmSCMatrix vaxc_;
    00052     RefSymmSCMatrix vbxc_;
    00053
    00054   public:
    00055     UKS(StateIn&);
    00070     UKS(const Ref<KeyVal>&);
    00071     ~UKS();
    00072
    00073     void save_data_state(StateOut&);
    00074
    00075     void print(std::ostream&o=ExEnv::out0()) const;
    00076
    00077     void two_body_energy(double &ec, double &ex);
    00078
    00079     int value_implemented() const;
    00080     int gradient_implemented() const;
    00081
    00082   protected:
    00083     double exc_;
    00084
    00085     void ao_fock(double accuracy);
    00086     double scf_energy();
    00087     Ref<SCExtrapData> extrap_data();
    00088     void two_body_deriv(double*);
    00089
    00090     void init_vector();
    00091     void done_vector();
    00092 };
    00093
    00094 }
    00095
    00096 #endif
    00097
    00098 // Local Variables:
    00099 // mode: c++
    00100 // c-file-style: "ETS"
    00101 // End: