MPQC 2.3.1
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00001 // 00002 // hsosks.h --- definition of the restricted open shell Kohn-Sham SCF class 00003 // derived from clks.h 00004 // 00005 // Copyright (C) 1997 Limit Point Systems, Inc. 00006 // 00007 // Author: Edward Seidl <seidl@janed.com> 00008 // Maintainer: LPS 00009 // 00010 // This file is part of the SC Toolkit. 00011 // 00012 // The SC Toolkit is free software; you can redistribute it and/or modify 00013 // it under the terms of the GNU Library General Public License as published by 00014 // the Free Software Foundation; either version 2, or (at your option) 00015 // any later version. 00016 // 00017 // The SC Toolkit is distributed in the hope that it will be useful, 00018 // but WITHOUT ANY WARRANTY; without even the implied warranty of 00019 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00020 // GNU Library General Public License for more details. 00021 // 00022 // You should have received a copy of the GNU Library General Public License 00023 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to 00024 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. 00025 // 00026 // The U.S. Government is granted a limited license as per AL 91-7. 00027 // 00028 00029 #ifndef _chemistry_qc_dft_hsosks_h 00030 #define _chemistry_qc_dft_hsosks_h 00031 00032 #ifdef __GNUC__ 00033 #pragma interface 00034 #endif 00035 00036 #include <chemistry/qc/scf/hsosscf.h> 00037 #include <chemistry/qc/dft/integrator.h> 00038 #include <chemistry/qc/dft/functional.h> 00039 00040 namespace sc { 00041 00042 // ////////////////////////////////////////////////////////////////////////// 00043 00048 class HSOSKS: public HSOSSCF { 00049 protected: 00050 Ref<DenIntegrator> integrator_; 00051 Ref<DenFunctional> functional_; 00052 RefSymmSCMatrix vxc_a_; 00053 RefSymmSCMatrix vxc_b_; 00054 00055 RefSymmSCMatrix cl_vxc(); 00056 RefSymmSCMatrix op_vxc(); 00057 00058 public: 00059 HSOSKS(StateIn&); 00074 HSOSKS(const Ref<KeyVal>&); 00075 ~HSOSKS(); 00076 00077 void save_data_state(StateOut&); 00078 00079 void print(std::ostream&o=ExEnv::out0()) const; 00080 00081 void two_body_energy(double &ec, double &ex); 00082 00083 int value_implemented() const; 00084 int gradient_implemented() const; 00085 00086 protected: 00087 void ao_fock(double accuracy); 00088 double exc_; 00089 double scf_energy(); 00090 Ref<SCExtrapData> extrap_data(); 00091 RefSymmSCMatrix effective_fock(); 00092 00093 void init_vector(); 00094 void done_vector(); 00095 00096 void two_body_deriv(double*); 00097 00098 RefSymmSCMatrix lagrangian(); 00099 }; 00100 00101 } 00102 00103 #endif 00104 00105 // Local Variables: 00106 // mode: c++ 00107 // c-file-style: "ETS" 00108 // End: