MPQC 2.3.1
|
00001 // 00002 // uks.h --- definition of the unrestricted Kohn-Sham class 00003 // 00004 // Copyright (C) 1997 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_uks_h 00029 #define _chemistry_qc_scf_uks_h 00030 00031 #ifdef __GNUC__ 00032 #pragma interface 00033 #endif 00034 00035 #include <chemistry/qc/scf/uscf.h> 00036 #include <chemistry/qc/dft/integrator.h> 00037 #include <chemistry/qc/dft/functional.h> 00038 00039 namespace sc { 00040 00041 // ////////////////////////////////////////////////////////////////////////// 00042 00047 class UKS: public UnrestrictedSCF { 00048 protected: 00049 Ref<DenIntegrator> integrator_; 00050 Ref<DenFunctional> functional_; 00051 RefSymmSCMatrix vaxc_; 00052 RefSymmSCMatrix vbxc_; 00053 00054 public: 00055 UKS(StateIn&); 00070 UKS(const Ref<KeyVal>&); 00071 ~UKS(); 00072 00073 void save_data_state(StateOut&); 00074 00075 void print(std::ostream&o=ExEnv::out0()) const; 00076 00077 void two_body_energy(double &ec, double &ex); 00078 00079 int value_implemented() const; 00080 int gradient_implemented() const; 00081 00082 protected: 00083 double exc_; 00084 00085 void ao_fock(double accuracy); 00086 double scf_energy(); 00087 Ref<SCExtrapData> extrap_data(); 00088 void two_body_deriv(double*); 00089 00090 void init_vector(); 00091 void done_vector(); 00092 }; 00093 00094 } 00095 00096 #endif 00097 00098 // Local Variables: 00099 // mode: c++ 00100 // c-file-style: "ETS" 00101 // End: