ossscf.h Source File

00001 //
00002 // ossscf.h --- definition of the open shell singlet 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_ossscf_h
00029 #define _chemistry_qc_scf_ossscf_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 
00041 class OSSSCF: public SCF {
00042  protected:
00043     int user_occupations_;
00044     int tndocc_;
00045     int nirrep_;
00046     int *ndocc_;
00047     int osa_;
00048     int osb_;
00049 
00050     ResultRefSymmSCMatrix cl_fock_;
00051     ResultRefSymmSCMatrix op_focka_;
00052     ResultRefSymmSCMatrix op_fockb_;
00053 
00054   public:
00055     OSSSCF(StateIn&);
00056     OSSSCF(const Ref<KeyVal>&);
00057     ~OSSSCF();
00058 
00059     void save_data_state(StateOut&);
00060 
00061     void print(std::ostream&o=ExEnv::out0()) const;
00062 
00063     double occupation(int ir, int vectornum);
00064     double alpha_occupation(int irrep, int vectornum);
00065     double beta_occupation(int irrep, int vectornum);
00066 
00067     int n_fock_matrices() const;
00068     RefSymmSCMatrix fock(int);
00069     RefSymmSCMatrix effective_fock();
00070     RefSymmSCMatrix density();
00071     RefSymmSCMatrix alpha_density();
00072     RefSymmSCMatrix beta_density();
00073 
00074     void symmetry_changed();
00075     
00076     int spin_polarized();
00077 
00078   protected:
00079     // these are temporary data, so they should not be checkpointed
00080     RefSymmSCMatrix cl_dens_;
00081     RefSymmSCMatrix cl_dens_diff_;
00082     RefSymmSCMatrix cl_gmat_;
00083     RefSymmSCMatrix op_densa_;
00084     RefSymmSCMatrix op_densa_diff_;
00085     RefSymmSCMatrix op_gmata_;
00086     RefSymmSCMatrix op_densb_;
00087     RefSymmSCMatrix op_densb_diff_;
00088     RefSymmSCMatrix op_gmatb_;
00089 
00090     RefSymmSCMatrix cl_hcore_;
00091     
00092     void set_occupations(const RefDiagSCMatrix& evals);
00093 
00094     // scf things
00095     void init_vector();
00096     void done_vector();
00097     void reset_density();
00098     double new_density();
00099     double scf_energy();
00100 
00101     Ref<SCExtrapData> extrap_data();
00102     
00103     // gradient things
00104     void init_gradient();
00105     void done_gradient();
00106 
00107     RefSymmSCMatrix lagrangian();
00108     RefSymmSCMatrix gradient_density();
00109 
00110     // hessian things
00111     void init_hessian();
00112     void done_hessian();
00113 };
00114 
00115 }
00116 
00117 #endif
00118 
00119 // Local Variables:
00120 // mode: c++
00121 // c-file-style: "ETS"
00122 // End: