# clscf.h

    00001 //
    00002 // clscf.h --- definition of the closed shell SCF class
    00003 //
    00004 // Copyright (C) 1996 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_clscf_h
    00029 #define _chemistry_qc_scf_clscf_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <chemistry/qc/scf/scf.h>
    00036
    00037 namespace sc {
    00038
    00039 // //////////////////////////////////////////////////////////////////////////
    00040
    00043 class CLSCF: public SCF {
    00044   protected:
    00045     Ref<PointGroup> most_recent_pg_;
    00046     int user_occupations_;
    00047     int tndocc_;
    00048     int nirrep_;
    00049     int *initial_ndocc_;
    00050     int *ndocc_;
    00051
    00052     ResultRefSymmSCMatrix cl_fock_;
    00053
    00054   public:
    00055     CLSCF(StateIn&);
    00070     CLSCF(const Ref<KeyVal>&);
    00071     ~CLSCF();
    00072
    00073     void save_data_state(StateOut&);
    00074
    00075     void print(std::ostream&o=ExEnv::out0()) const;
    00076
    00077     double occupation(int irrep, int vectornum);
    00078
    00079     int n_fock_matrices() const;
    00084     RefSymmSCMatrix fock(int i);
    00086     RefSymmSCMatrix effective_fock();
    00087
    00088     RefSymmSCMatrix density();
    00089
    00090     void symmetry_changed();
    00091
    00092     // returns 0
    00093     int spin_polarized();
    00094
    00095   protected:
    00096     // these are temporary data, so they should not be checkpointed
    00097     RefSymmSCMatrix cl_dens_;
    00098     RefSymmSCMatrix cl_dens_diff_;
    00099     RefSymmSCMatrix cl_gmat_;
    00100
    00101     void set_occupations(const RefDiagSCMatrix& evals);
    00102
    00103     // scf things
    00104     void init_vector();
    00105     void done_vector();
    00106     void reset_density();
    00107     double new_density();
    00108     double scf_energy();
    00109
    00110     Ref<SCExtrapData> extrap_data();
    00111
    00112     // gradient things
    00113     void init_gradient();
    00114     void done_gradient();
    00115
    00116     RefSymmSCMatrix lagrangian();
    00117     RefSymmSCMatrix gradient_density();
    00118
    00119     // hessian things
    00120     void init_hessian();
    00121     void done_hessian();
    00122
    00123     // The Hartree-Fock derivatives
    00124     void two_body_deriv_hf(double*grad,double exchange_fraction);
    00125 };
    00126
    00127 }
    00128
    00129 #endif
    00130
    00131 // Local Variables:
    00132 // mode: c++
    00133 // c-file-style: "ETS"
    00134 // End: