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vxb_eval.h

00001 // 00002 // vxb_eval.h 00003 // 00004 // Copyright (C) 2003 Edward Valeev 00005 // 00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.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 _chemistry_qc_mbptr12_vxbeval_h 00033 #define _chemistry_qc_mbptr12_vxbeval_h 00034 00035 #include <util/ref/ref.h> 00036 #include <chemistry/qc/mbptr12/mbptr12.h> 00037 #include <chemistry/qc/mbptr12/linearr12.h> 00038 #include <chemistry/qc/mbptr12/vxb_eval_info.h> 00039 #include <chemistry/qc/mbptr12/vxb_eval_sbs_a.h> 00040 #include <chemistry/qc/mbptr12/vxb_eval_abs_a.h> 00041 00042 namespace sc { 00043 00044 class MBPT2_R12; 00045 class R12IntEvalInfo; 00046 class R12IntEval_sbs_A; 00047 class R12IntEval_abs_A; 00048 00051 class R12IntEval : virtual public SavableState { 00052 00054 bool evaluated_; 00055 00056 Ref<R12IntEvalInfo> r12info_; 00057 00058 Ref<R12IntEval_sbs_A> eval_sbs_a_; 00059 Ref<R12IntEval_abs_A> eval_abs_a_; 00060 00061 RefSCMatrix Vaa_, Vab_, Xaa_, Xab_, Baa_, Bab_; 00062 RefSCVector emp2pair_aa_, emp2pair_ab_; 00063 RefSCDimension dim_aa_, dim_ab_, dim_s_, dim_t_; 00064 00065 LinearR12::StandardApproximation stdapprox_; 00066 bool spinadapted_; 00067 int debug_; 00068 00069 public: 00070 00071 R12IntEval(StateIn&); 00072 R12IntEval(MBPT2_R12*); 00073 ~R12IntEval(); 00074 00075 void save_data_state(StateOut&); 00077 void obsolete(); 00078 00079 void set_stdapprox(LinearR12::StandardApproximation stdapprox); 00080 void set_spinadapted(bool spinadapted); 00081 void set_debug(int debug); 00082 void set_dynamic(bool dynamic); 00083 void set_memory(size_t nbytes); 00084 00085 Ref<R12IntEvalInfo> r12info() const; 00086 RefSCDimension dim_aa() const; 00087 RefSCDimension dim_ab() const; 00088 RefSCDimension dim_s() const; 00089 RefSCDimension dim_t() const; 00090 00091 RefSCMatrix V_aa(); 00092 RefSCMatrix X_aa(); 00093 RefSCMatrix B_aa(); 00094 RefSCMatrix V_ab(); 00095 RefSCMatrix X_ab(); 00096 RefSCMatrix B_ab(); 00097 RefSCVector emp2_aa(); 00098 RefSCVector emp2_ab(); 00099 00100 void compute(); 00101 RefDiagSCMatrix evals() const; 00102 00103 }; 00104 00105 } 00106 00107 #endif 00108 00109 // Local Variables: 00110 // mode: c++ 00111 // c-file-style: "CLJ" 00112 // End: 00113 00114

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