src/lib/chemistry/qc/basis/integral.h

//
// integral.h --- definition of the Integral class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl <seidl@janed.com>
// Maintainer: LPS
//
// 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.
//

#ifndef _chemistry_qc_basis_integral_h
#define _chemistry_qc_basis_integral_h

#ifdef __GNUC__
#pragma interface
#endif

#include <stddef.h>

#include <util/state/state.h>
#include <util/group/message.h>
#include <chemistry/qc/basis/basis.h>
#include <chemistry/qc/basis/obint.h>
#include <chemistry/qc/basis/tbint.h>
#include <chemistry/qc/basis/intparams.h>

namespace sc {

class SymmetryOperation;
class RefSymmSCMatrix;
class ShellRotation;
class CartesianIter;
class RedundantCartesianIter;
class RedundantCartesianSubIter;
class SphericalTransformIter;
class SphericalTransform;
class PointBag_double;
class PetiteList;

class Integral : public SavableState {
  protected:
    Integral(const Ref<GaussianBasisSet> &b1,
             const Ref<GaussianBasisSet> &b2,
             const Ref<GaussianBasisSet> &b3,
             const Ref<GaussianBasisSet> &b4);
    Ref<GaussianBasisSet> bs1_;
    Ref<GaussianBasisSet> bs2_;
    Ref<GaussianBasisSet> bs3_;
    Ref<GaussianBasisSet> bs4_;

    typedef enum {
        MPQCSolidHarmonicsOrdering,
        CCASolidHarmonicsOrdering
    } SolidHarmonicsOrdering;
    SolidHarmonicsOrdering sharmorder_;

    // the maximum number of bytes that should be used for
    // storing intermediates
    size_t storage_;
    size_t storage_used_;

    Ref<MessageGrp> grp_;
  private:
    static const SolidHarmonicsOrdering default_sharmorder_ = CCASolidHarmonicsOrdering;

  public:
    Integral(StateIn&);
    Integral(const Ref<KeyVal>&);

    virtual ~Integral();

    void save_data_state(StateOut&);

    static Integral* initial_integral(int &argc, char **argv);
    static void set_default_integral(const Ref<Integral>&);
    static Integral* get_default_integral();
    virtual Integral* clone() =0;

    virtual int equiv(const Ref<Integral> &);
    typedef enum {
    IntV3CartesianOrdering,
    CCACartesianOrdering
    } CartesianOrdering;
    virtual CartesianOrdering cartesian_ordering() const =0;

    virtual void set_storage(size_t i) { storage_=i; };
    size_t storage_used() { return storage_used_; }
    size_t storage_unused();
    virtual size_t storage_required_eri(const Ref<GaussianBasisSet> &b1,
                                        const Ref<GaussianBasisSet> &b2 = 0,
                                        const Ref<GaussianBasisSet> &b3 = 0,
                                        const Ref<GaussianBasisSet> &b4 = 0);
    virtual size_t storage_required_grt(const Ref<GaussianBasisSet> &b1,
                                        const Ref<GaussianBasisSet> &b2 = 0,
                                        const Ref<GaussianBasisSet> &b3 = 0,
                                        const Ref<GaussianBasisSet> &b4 = 0);
    virtual size_t storage_required_g12(const Ref<GaussianBasisSet> &b1,
                                        const Ref<GaussianBasisSet> &b2 = 0,
                                        const Ref<GaussianBasisSet> &b3 = 0,
                                        const Ref<GaussianBasisSet> &b4 = 0);
    virtual size_t storage_required_g12nc(const Ref<GaussianBasisSet> &b1,
                                          const Ref<GaussianBasisSet> &b2 = 0,
                                          const Ref<GaussianBasisSet> &b3 = 0,
                                          const Ref<GaussianBasisSet> &b4 = 0);
    virtual size_t storage_required_g12dkh(const Ref<GaussianBasisSet> &b1,
                                           const Ref<GaussianBasisSet> &b2 = 0,
                                           const Ref<GaussianBasisSet> &b3 = 0,
                                           const Ref<GaussianBasisSet> &b4 = 0);
    virtual size_t storage_required_geng12(const Ref<GaussianBasisSet> &b1,
                                           const Ref<GaussianBasisSet> &b2 = 0,
                                           const Ref<GaussianBasisSet> &b3 = 0,
                                           const Ref<GaussianBasisSet> &b4 = 0);
    virtual size_t storage_required_eri_deriv(const Ref<GaussianBasisSet> &b1,
                                              const Ref<GaussianBasisSet> &b2 = 0,
                                              const Ref<GaussianBasisSet> &b3 = 0,
                                              const Ref<GaussianBasisSet> &b4 = 0);

    void adjust_storage(ptrdiff_t s) { storage_used_ += s; }

    Ref<PetiteList> petite_list();
    Ref<PetiteList> petite_list(const Ref<GaussianBasisSet>&);
    ShellRotation shell_rotation(int am, SymmetryOperation&, int pure=0);

    virtual void set_basis(const Ref<GaussianBasisSet> &b1,
                           const Ref<GaussianBasisSet> &b2 = 0,
                           const Ref<GaussianBasisSet> &b3 = 0,
                           const Ref<GaussianBasisSet> &b4 = 0);

    // /////////////////////////////////////////////////////////////////////
    // the following must be defined in the specific integral package

    virtual CartesianIter * new_cartesian_iter(int) =0;
    virtual RedundantCartesianIter * new_redundant_cartesian_iter(int) =0;
    virtual RedundantCartesianSubIter*
                                 new_redundant_cartesian_sub_iter(int) =0;
    virtual SphericalTransformIter *
                  new_spherical_transform_iter(int l,
                                               int inv=0, int subl=-1) =0;
    virtual const SphericalTransform *
                  spherical_transform(int l,
                                      int inv=0, int subl=-1) =0;

    virtual Ref<OneBodyInt> overlap() =0;

    virtual Ref<OneBodyInt> kinetic() =0;

    virtual Ref<OneBodyInt> point_charge(const Ref<PointChargeData>&) =0;

    virtual Ref<OneBodyOneCenterInt> point_charge1(const Ref<PointChargeData>&);

    virtual Ref<OneBodyInt> nuclear() = 0;

    virtual Ref<OneBodyInt> p_dot_nuclear_p();

    virtual Ref<OneBodyInt> p_cross_nuclear_p();

    virtual Ref<OneBodyInt> p4() =0;

    virtual Ref<OneBodyInt> hcore() = 0;

    virtual Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>&) =0;

    virtual Ref<OneBodyInt> dipole(const Ref<DipoleData>&) =0;

    virtual Ref<OneBodyInt> quadrupole(const Ref<DipoleData>&) =0;

    virtual Ref<OneBodyDerivInt> overlap_deriv() =0;

    virtual Ref<OneBodyDerivInt> kinetic_deriv() =0;

    virtual Ref<OneBodyDerivInt> nuclear_deriv() =0;

    virtual Ref<OneBodyDerivInt> hcore_deriv() =0;

    virtual Ref<TwoBodyThreeCenterInt> electron_repulsion3();

    virtual Ref<TwoBodyThreeCenterDerivInt> electron_repulsion3_deriv();

    virtual Ref<TwoBodyTwoCenterInt> electron_repulsion2();

    virtual Ref<TwoBodyTwoCenterDerivInt> electron_repulsion2_deriv();

    virtual Ref<TwoBodyInt> electron_repulsion();

    virtual Ref<TwoBodyDerivInt> electron_repulsion_deriv();

    virtual Ref<TwoBodyInt> grt();

    virtual Ref<TwoBodyInt> g12(const Ref<IntParamsG12>&);

    virtual Ref<TwoBodyInt> g12nc(const Ref<IntParamsG12>&);

    virtual Ref<TwoBodyInt> g12dkh(const Ref<IntParamsG12>&);

    virtual Ref<TwoBodyInt> geng12(const Ref<IntParamsGenG12>&);

    Ref<MessageGrp> messagegrp() { return grp_; }
};

}

#endif

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