MPQC 2.3.1

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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