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// Copyright (C) 2004 Edward Valeev
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// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
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// This file is part of the SC Toolkit.
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// The SC Toolkit is free software; you can redistribute it and/or modify
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// it under the terms of the GNU Library General Public License as published by
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// the Free Software Foundation; either version 2, or (at your option)
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// The SC Toolkit is distributed in the hope that it will be useful,
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// but WITHOUT ANY WARRANTY; without even the implied warranty of
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// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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// GNU Library General Public License for more details.
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// You should have received a copy of the GNU Library General Public License
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// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
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// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
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// The U.S. Government is granted a limited license as per AL 91-7.
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#ifndef _chemistry_qc_mbptr12_transformikjy_h
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#define _chemistry_qc_mbptr12_transformikjy_h
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#include <util/ref/ref.h>
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#include <util/class/scexception.h>
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#include <chemistry/qc/mbptr12/transform_tbint.h>
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/** TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals
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using parallel integrals-direct AO->MO transformation. */
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class TwoBodyMOIntsTransform_ikjy : public TwoBodyMOIntsTransform {
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// Initialize the MO integrals accumulator
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// Compute required dynamic memory for a given batch size
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distsize_t compute_transform_dynamic_memory_(int ni) const;
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TwoBodyMOIntsTransform_ikjy(StateIn&);
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TwoBodyMOIntsTransform_ikjy(const std::string& name, const Ref<MOIntsTransformFactory>& factory,
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const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2,
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const Ref<MOIndexSpace>& space3, const Ref<MOIndexSpace>& space4);
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~TwoBodyMOIntsTransform_ikjy();
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void save_data_state(StateOut&);
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/// Implementation of TwoBodyMOIntsTransform::type()
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std::string type() const { return "ikjy"; }
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/** Returns the number of bytes allocated for each ij-block of integrals of one type
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const size_t memgrp_blksize() const;
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/// Computes transformed integrals
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/// Check symmetry of transformed integrals
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void check_int_symm(double threshold = TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError);
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// c-file-style: "CLJ"