clscf.h Source File

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&);
00069     CLSCF(const Ref<KeyVal>&);
00070     ~CLSCF();
00071 
00072     void save_data_state(StateOut&);
00073 
00074     void print(std::ostream&o=ExEnv::out0()) const;
00075 
00076     double occupation(int irrep, int vectornum);
00077 
00078     int n_fock_matrices() const;
00079     RefSymmSCMatrix fock(int);
00080     RefSymmSCMatrix effective_fock();
00081 
00082     RefSymmSCMatrix density();
00083 
00084     void symmetry_changed();
00085     
00086     // returns 0
00087     int spin_polarized();
00088 
00089   protected:
00090     // these are temporary data, so they should not be checkpointed
00091     RefSymmSCMatrix cl_dens_;
00092     RefSymmSCMatrix cl_dens_diff_;
00093     RefSymmSCMatrix cl_gmat_;
00094 
00095     void set_occupations(const RefDiagSCMatrix& evals);
00096 
00097     // scf things
00098     void init_vector();
00099     void done_vector();
00100     void reset_density();
00101     double new_density();
00102     double scf_energy();
00103 
00104     Ref<SCExtrapData> extrap_data();
00105     
00106     // gradient things
00107     void init_gradient();
00108     void done_gradient();
00109 
00110     RefSymmSCMatrix lagrangian();
00111     RefSymmSCMatrix gradient_density();
00112 
00113     // hessian things
00114     void init_hessian();
00115     void done_hessian();
00116 
00117     // The Hartree-Fock derivatives
00118     void two_body_deriv_hf(double*grad,double exchange_fraction);
00119 };
00120 
00121 }
00122 
00123 #endif
00124 
00125 // Local Variables:
00126 // mode: c++
00127 // c-file-style: "ETS"
00128 // End: