00001 // 00002 // orbitalspace_runtime.h 00003 // 00004 // Copyright (C) 2008 Edward Valeev 00005 // 00006 // Author: Edward Valeev <evaleev@vt.edu> 00007 // Maintainer: EV 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 #ifdef __GNUG__ 00029 #pragma interface 00030 #endif 00031 00032 #ifndef _mpqc_src_lib_chemistry_qc_mbptr12_orbitalspaceruntime_h 00033 #define _mpqc_src_lib_chemistry_qc_mbptr12_orbitalspaceruntime_h 00034 00035 #include <chemistry/qc/mbptr12/orbitalspace.h> 00036 #include <chemistry/qc/mbptr12/registry.h> 00037 00038 namespace sc { 00039 00043 class OrbitalSpaceRuntime : virtual public SavableState { 00044 public: 00045 OrbitalSpaceRuntime(); 00046 OrbitalSpaceRuntime(StateIn&); 00047 void save_data_state(StateOut&); 00048 00053 Ref<OrbitalSpace> get(const std::string& key) const; 00054 00056 void declare_aospace(const Ref<OrbitalSpace>& space); 00058 Ref<OrbitalSpace> aospace(const Ref<GaussianBasisSet>& basis); 00059 00060 private: 00061 00062 typedef Registry<Ref<GaussianBasisSet>, Ref<OrbitalSpace>, detail::NonsingletonCreationPolicy > BasisToAOSpaceMap; 00063 Ref<BasisToAOSpaceMap> basis_to_aospace_map_; 00064 00065 }; 00066 00067 } // end of namespace sc 00068 00069 #endif // end of header guard 00070 00071 00072 // Local Variables: 00073 // mode: c++ 00074 // c-file-style: "CLJ-CONDENSED" 00075 // End: