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vxb_eval_sbs_a.h

00001 // 00002 // vxb_eval_sbs_a.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_vxbevalsbsa_h 00033 #define _chemistry_qc_mbptr12_vxbevalsbsa_h 00034 00035 #include <util/ref/ref.h> 00036 #include <chemistry/qc/mbptr12/vxb_eval_info.h> 00037 00038 namespace sc { 00039 00040 class R12IntEvalInfo; 00041 00045 class R12IntEval_sbs_A : virtual public SavableState { 00046 00047 Ref<R12IntEvalInfo> r12info_; 00048 00049 bool evaluated_; 00050 int current_orbital_; 00051 int restart_orbital_; 00052 00053 /* utility functions */ 00054 int compute_transform_batchsize_(size_t mem_alloc, size_t mem_static, int nocc_act, const int num_te_types); 00055 distsize_t compute_transform_dynamic_memory_(int ni, int nocc_act, const int num_te_types); 00056 00057 public: 00058 R12IntEval_sbs_A(StateIn&); 00059 R12IntEval_sbs_A(Ref<R12IntEvalInfo>&); 00060 ~R12IntEval_sbs_A(); 00061 00062 void save_data_state(StateOut&); 00063 void obsolete(); 00064 00065 void compute(RefSCMatrix& Vaa, 00066 RefSCMatrix& Xaa, 00067 RefSCMatrix& Baa, 00068 RefSCMatrix& Vab, 00069 RefSCMatrix& Xab, 00070 RefSCMatrix& Bab, 00071 RefSCVector& emp2_aa, 00072 RefSCVector& emp2_ab); 00073 00074 Ref<R12IntEvalInfo> r12info() const; 00075 }; 00076 00077 } 00078 00079 #endif 00080 00081 // Local Variables: 00082 // mode: c++ 00083 // c-file-style: "CLJ" 00084 // End: 00085 00086

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