hsosks.h

00001 //
00002 // hsosks.h --- definition of the restricted open shell Kohn-Sham SCF class
00003 // derived from clks.h
00004 //
00005 // Copyright (C) 1997 Limit Point Systems, Inc.
00006 //
00007 // Author: Edward Seidl <seidl@janed.com>
00008 // Maintainer: LPS
00009 //
00010 // This file is part of the SC Toolkit.
00011 //
00012 // The SC Toolkit is free software; you can redistribute it and/or modify
00013 // it under the terms of the GNU Library General Public License as published by
00014 // the Free Software Foundation; either version 2, or (at your option)
00015 // any later version.
00016 //
00017 // The SC Toolkit is distributed in the hope that it will be useful,
00018 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00019 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00020 // GNU Library General Public License for more details.
00021 //
00022 // You should have received a copy of the GNU Library General Public License
00023 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00024 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00025 //
00026 // The U.S. Government is granted a limited license as per AL 91-7.
00027 //
00028 
00029 #ifndef _chemistry_qc_dft_hsosks_h
00030 #define _chemistry_qc_dft_hsosks_h
00031 
00032 #ifdef __GNUC__
00033 #pragma interface
00034 #endif
00035 
00036 #include <chemistry/qc/scf/hsosscf.h>
00037 #include <chemistry/qc/dft/integrator.h>
00038 #include <chemistry/qc/dft/functional.h>
00039 
00040 namespace sc {
00041 
00042 // //////////////////////////////////////////////////////////////////////////
00043 
00048 class HSOSKS: public HSOSSCF {
00049   protected:
00050     Ref<DenIntegrator> integrator_;
00051     Ref<DenFunctional> functional_;
00052     RefSymmSCMatrix vxc_a_;
00053     RefSymmSCMatrix vxc_b_;
00054 
00055     RefSymmSCMatrix cl_vxc();
00056     RefSymmSCMatrix op_vxc();
00057     
00058   public:
00059     HSOSKS(StateIn&);
00074     HSOSKS(const Ref<KeyVal>&);
00075     ~HSOSKS();
00076 
00077     void save_data_state(StateOut&);
00078 
00079     void print(std::ostream&o=ExEnv::out0()) const;
00080 
00081     void two_body_energy(double &ec, double &ex);
00082 
00083     int value_implemented() const;
00084     int gradient_implemented() const;
00085 
00086   protected:
00087     void ao_fock(double accuracy);
00088     double exc_;
00089     double scf_energy();
00090     Ref<SCExtrapData> extrap_data();
00091     RefSymmSCMatrix effective_fock();
00092 
00093     void init_vector();
00094     void done_vector();
00095     
00096     void two_body_deriv(double*);
00097 
00098     RefSymmSCMatrix lagrangian();
00099 };
00100 
00101 }
00102 
00103 #endif
00104 
00105 // Local Variables:
00106 // mode: c++
00107 // c-file-style: "ETS"
00108 // End:

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