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// Copyright (C) 2004 Sandia National Laboratories.
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// Author: Joseph Kenny <jpkenny@sandia.gov>
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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_intcca_int2e_h
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#define _chemistry_qc_intcca_int2e_h
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#include <sidl_cxx.hh>
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#include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
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#include <Chemistry_QC_GaussianBasis_IntegralEvaluator4.hh>
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#include <Chemistry_QC_GaussianBasis_DerivCenters.hh>
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#include <Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh>
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#include <MPQC_GaussianBasis_Molecular.hh>
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#include <chemistry/qc/basis/integral.h>
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using namespace Chemistry;
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using namespace Chemistry::QC::GaussianBasis;
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/** Int2eCCA adapts CCA integrals components for use within SC. It is
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used by TwoBodyIntCCA and TwoBodyDerivIntCCA to implement the
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class Int2eCCA: public RefCount {
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IntegralEvaluatorFactory eval_factory_;
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Ref<GaussianBasisSet> bs1_;
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Ref<GaussianBasisSet> bs2_;
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Ref<GaussianBasisSet> bs3_;
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Ref<GaussianBasisSet> bs4_;
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GaussianBasis_Molecular cca_bs1_;
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GaussianBasis_Molecular cca_bs2_;
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GaussianBasis_Molecular cca_bs3_;
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GaussianBasis_Molecular cca_bs4_;
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sidl::array<double> sidl_buffer_;
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void copy_buffer(int);
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IntegralEvaluator4 erep_;
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IntegralEvaluator4 erep_1der_;
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IntegralEvaluator4 *erep_ptr_;
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IntegralEvaluator4 *erep_1der_ptr_;
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Chemistry_QC_GaussianBasis_DerivCenters cca_dc_;
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void remove_redundant(int,int,int,int);
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Int2eCCA(Integral *integral,
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const Ref<GaussianBasisSet>&b1,
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const Ref<GaussianBasisSet>&b2,
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const Ref<GaussianBasisSet>&b3,
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const Ref<GaussianBasisSet>&b4,
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int order, size_t storage, IntegralEvaluatorFactory,
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double *buffer() { return buffer_; }
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void compute_erep( int is, int js, int ks, int ls );
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void compute_erep_1der( int is, int js, int ks, int ls,
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Chemistry::QC::GaussianBasis::DerivCenters &dc);
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int redundant() const { return redundant_; }
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void set_redundant(int i) { redundant_ = i; }