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