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# 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: