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vxb_eval_abs_a.h

00001 // 00002 // vxb_eval_abs_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_vxbevalabsa_h 00033 #define _chemistry_qc_mbptr12_vxbevalabsa_h 00034 00035 #include <util/ref/ref.h> 00036 #include <chemistry/qc/mbptr12/vxb_eval_info.h> 00037 00038 namespace sc { 00039 00040 00044 class R12IntEval_abs_A : virtual public SavableState { 00045 00046 Ref<R12IntEvalInfo> r12info_; 00047 00048 bool evaluated_; 00049 int current_orbital_; 00050 int restart_orbital_; 00051 00052 /* utility functions */ 00053 int compute_transform_batchsize_(size_t mem_alloc, size_t mem_static, int nocc_act, const int num_te_types); 00054 distsize_t compute_transform_dynamic_memory_(int ni, int nocc_act, const int num_te_types); 00055 00056 public: 00057 R12IntEval_abs_A(StateIn&); 00058 R12IntEval_abs_A(Ref<R12IntEvalInfo>&); 00059 ~R12IntEval_abs_A(); 00060 00061 void save_data_state(StateOut&); 00062 void obsolete(); 00063 00064 void compute(RefSCMatrix& Vaa, 00065 RefSCMatrix& Xaa, 00066 RefSCMatrix& Baa, 00067 RefSCMatrix& Vab, 00068 RefSCMatrix& Xab, 00069 RefSCMatrix& Bab); 00070 00071 Ref<R12IntEvalInfo> r12info() const; 00072 }; 00073 00074 } 00075 00076 #endif 00077 00078 // Local Variables: 00079 // mode: c++ 00080 // c-file-style: "CLJ" 00081 // End: 00082 00083

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