hsosscf.h Source File

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&);
00102     HSOSSCF(const Ref<KeyVal>&);
00103     ~HSOSSCF();
00104 
00105     void save_data_state(StateOut&);
00106 
00107     void print(std::ostream&o=ExEnv::out0()) const;
00108 
00109     double occupation(int irrep, int vectornum);
00110     double alpha_occupation(int irrep, int vectornum);
00111     double beta_occupation(int irrep, int vectornum);
00112 
00113     int n_fock_matrices() const;
00114     RefSymmSCMatrix fock(int);
00115     RefSymmSCMatrix effective_fock();
00116 
00117     void symmetry_changed();
00118     
00119     // returns 1
00120     int spin_polarized();
00121     RefSymmSCMatrix density();
00122     RefSymmSCMatrix alpha_density();
00123     RefSymmSCMatrix beta_density();
00124 
00125   protected:
00126     // these are temporary data, so they should not be checkpointed
00127     RefSymmSCMatrix cl_dens_;
00128     RefSymmSCMatrix cl_dens_diff_;
00129     RefSymmSCMatrix cl_gmat_;
00130     RefSymmSCMatrix op_dens_;
00131     RefSymmSCMatrix op_dens_diff_;
00132     RefSymmSCMatrix op_gmat_;
00133 
00134     RefSymmSCMatrix cl_hcore_;
00135 
00136     void set_occupations(const RefDiagSCMatrix& evals);
00137 
00138     // scf things
00139     void init_vector();
00140     void done_vector();
00141     void reset_density();
00142     double new_density();
00143     double scf_energy();
00144 
00145     Ref<SCExtrapData> extrap_data();
00146     
00147     // gradient things
00148     void init_gradient();
00149     void done_gradient();
00150 
00151     RefSymmSCMatrix lagrangian();
00152     RefSymmSCMatrix gradient_density();
00153 
00154     // hessian things
00155     void init_hessian();
00156     void done_hessian();
00157 
00158     // The Hartree-Fock derivatives
00159     void two_body_deriv_hf(double*grad,double exchange_fraction);
00160 };
00161 
00162 }
00163 
00164 #endif
00165 
00166 // Local Variables:
00167 // mode: c++
00168 // c-file-style: "ETS"
00169 // End: