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: