00001 // 00002 // transform_ijxy.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_transformijxy_h 00033 #define _chemistry_qc_mbptr12_transformijxy_h 00034 00035 #include <string> 00036 #include <util/ref/ref.h> 00037 #include <chemistry/qc/mbptr12/transform_tbint.h> 00038 00039 using namespace std; 00040 00041 namespace sc { 00042 00046 class TwoBodyMOIntsTransform_ijxy : public TwoBodyMOIntsTransform { 00047 00048 // Initialize the MO integrals accumulator 00049 void init_acc(); 00050 // Compute required dynamic memory for a given batch size 00051 distsize_t compute_transform_dynamic_memory_(int ni) const; 00052 00053 public: 00054 00055 TwoBodyMOIntsTransform_ijxy(StateIn&); 00056 TwoBodyMOIntsTransform_ijxy(const std::string& name, const Ref<MOIntsTransformFactory>& factory, 00057 const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2, 00058 const Ref<MOIndexSpace>& space3, const Ref<MOIndexSpace>& space4); 00059 ~TwoBodyMOIntsTransform_ijxy(); 00060 00061 void save_data_state(StateOut&); 00062 00064 std::string type() const { return "ijxy"; } 00065 00068 const size_t memgrp_blksize() const; 00069 00071 void compute(); 00073 void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError); 00074 }; 00075 00076 } 00077 00078 #endif 00079 00080 // Local Variables: 00081 // mode: c++ 00082 // c-file-style: "CLJ" 00083 // End: 00084 00085