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# hsosscf.h

    00001 //
    00002 // hsosscf.h --- definition of the high-spin open 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_hsosscf_h
    00029 #define _chemistry_qc_scf_hsosscf_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 HSOSSCF: public SCF {
    00044   protected:
    00045     Ref<PointGroup> most_recent_pg_;
    00046     int user_occupations_;
    00047     int tndocc_;
    00048     int tnsocc_;
    00049     int nirrep_;
    00050     int *initial_ndocc_;
    00051     int *initial_nsocc_;
    00052     int *ndocc_;
    00053     int *nsocc_;
    00054
    00055     ResultRefSymmSCMatrix cl_fock_;
    00056     ResultRefSymmSCMatrix op_fock_;
    00057
    00058   public:
    00059     HSOSSCF(StateIn&);
    00103     HSOSSCF(const Ref<KeyVal>&);
    00104     ~HSOSSCF();
    00105
    00106     void save_data_state(StateOut&);
    00107
    00108     void print(std::ostream&o=ExEnv::out0()) const;
    00109
    00110     double occupation(int irrep, int vectornum);
    00111     double alpha_occupation(int irrep, int vectornum);
    00112     double beta_occupation(int irrep, int vectornum);
    00113
    00114     int n_fock_matrices() const;
    00119     RefSymmSCMatrix fock(int i);
    00121     RefSymmSCMatrix effective_fock();
    00122
    00123     void symmetry_changed();
    00124
    00125     // returns 1
    00126     int spin_polarized();
    00127     RefSymmSCMatrix density();
    00128     RefSymmSCMatrix alpha_density();
    00129     RefSymmSCMatrix beta_density();
    00130
    00131   protected:
    00132     // these are temporary data, so they should not be checkpointed
    00133     RefSymmSCMatrix cl_dens_;
    00134     RefSymmSCMatrix cl_dens_diff_;
    00135     RefSymmSCMatrix cl_gmat_;
    00136     RefSymmSCMatrix op_dens_;
    00137     RefSymmSCMatrix op_dens_diff_;
    00138     RefSymmSCMatrix op_gmat_;
    00139
    00140     RefSymmSCMatrix cl_hcore_;
    00141
    00142     void set_occupations(const RefDiagSCMatrix& evals);
    00143
    00144     // scf things
    00145     void init_vector();
    00146     void done_vector();
    00147     void reset_density();
    00148     double new_density();
    00149     double scf_energy();
    00150
    00151     Ref<SCExtrapData> extrap_data();
    00152
    00153     // gradient things
    00154     void init_gradient();
    00155     void done_gradient();
    00156
    00157     RefSymmSCMatrix lagrangian();
    00158     RefSymmSCMatrix gradient_density();
    00159
    00160     // hessian things
    00161     void init_hessian();
    00162     void done_hessian();
    00163
    00164     // The Hartree-Fock derivatives
    00165     void two_body_deriv_hf(double*grad,double exchange_fraction);
    00166 };
    00167
    00168 }
    00169
    00170 #endif
    00171
    00172 // Local Variables:
    00173 // mode: c++
    00174 // c-file-style: "ETS"
    00175 // End: