00001 // 00002 // transform_ixjy.h 00003 // 00004 // Copyright (C) 2004 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_transformixjy_h 00033 #define _chemistry_qc_mbptr12_transformixjy_h 00034 00035 #include <string> 00036 #include <util/ref/ref.h> 00037 #include <util/class/scexception.h> 00038 #include <chemistry/qc/mbptr12/transform_tbint.h> 00039 00040 using namespace std; 00041 00042 namespace sc { 00043 00047 class TwoBodyMOIntsTransform_ixjy : public TwoBodyMOIntsTransform { 00048 00049 // Initialize the MO integrals accumulator 00050 void init_acc(); 00051 // Compute required dynamic memory for a given batch size 00052 distsize_t compute_transform_dynamic_memory_(int ni) const; 00053 00054 public: 00055 00056 TwoBodyMOIntsTransform_ixjy(StateIn&); 00057 TwoBodyMOIntsTransform_ixjy(const std::string& name, const Ref<MOIntsTransformFactory>& factory, 00058 const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2, 00059 const Ref<MOIndexSpace>& space3, const Ref<MOIndexSpace>& space4); 00060 ~TwoBodyMOIntsTransform_ixjy(); 00061 00062 void save_data_state(StateOut&); 00063 00065 std::string type() const { return "ixjy"; } 00066 00069 const size_t memgrp_blksize() const; 00070 00072 void compute(); 00074 void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError); 00075 }; 00076 00077 } 00078 00079 #endif 00080 00081 // Local Variables: 00082 // mode: c++ 00083 // c-file-style: "CLJ" 00084 // End: 00085 00086