transform_ikjy.h

00001 //
00002 // transform_ikjy.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_transformikjy_h
00033 #define _chemistry_qc_mbptr12_transformikjy_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_ikjy : 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_ikjy(StateIn&);
00057   TwoBodyMOIntsTransform_ikjy(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_ikjy();
00061 
00062   void save_data_state(StateOut&);
00063 
00065   std::string type() const { return "ikjy"; }
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 

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