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# integral.h

    00001 //
    00002 // integral.h --- definition of the Integral class
    00003 //
    00004 // Copyright (C) 1996 Limit Point Systems, Inc.
    00005 //
    00006 // Author: Edward Seidl <seidl@janed.com>
    00007 // Maintainer: LPS
    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 #ifndef _chemistry_qc_basis_integral_h
    00029 #define _chemistry_qc_basis_integral_h
    00030
    00031 #ifdef __GNUC__
    00032 #pragma interface
    00033 #endif
    00034
    00035 #include <stddef.h>
    00036
    00037 #include <util/state/state.h>
    00038 #include <util/group/message.h>
    00039 #include <chemistry/qc/basis/basis.h>
    00040 #include <chemistry/qc/basis/obint.h>
    00041 #include <chemistry/qc/basis/tbint.h>
    00042
    00043 namespace sc {
    00044
    00045 class SymmetryOperation;
    00046 class RefSymmSCMatrix;
    00047 class ShellRotation;
    00048 class CartesianIter;
    00049 class RedundantCartesianIter;
    00050 class RedundantCartesianSubIter;
    00051 class SphericalTransformIter;
    00052 class SphericalTransform;
    00053 class PointBag_double;
    00054 class PetiteList;
    00055
    00058 class Integral : public SavableState {
    00059   protected:
    00062     Integral(const Ref<GaussianBasisSet> &b1,
    00063              const Ref<GaussianBasisSet> &b2,
    00064              const Ref<GaussianBasisSet> &b3,
    00065              const Ref<GaussianBasisSet> &b4);
    00066     Ref<GaussianBasisSet> bs1_;
    00067     Ref<GaussianBasisSet> bs2_;
    00068     Ref<GaussianBasisSet> bs3_;
    00069     Ref<GaussianBasisSet> bs4_;
    00070
    00071     // the maximum number of bytes that should be used for
    00072     // storing intermediates
    00073     size_t storage_;
    00074     size_t storage_used_;
    00075
    00076     Ref<MessageGrp> grp_;
    00077   public:
    00079     Integral(StateIn&);
    00081     Integral(const Ref<KeyVal>&);
    00082
    00083     void save_data_state(StateOut&);
    00084
    00092     static Integral* initial_integral(int &argc, char **argv);
    00094     static void set_default_integral(const Ref<Integral>&);
    00096     static Integral* get_default_integral();
    00098     virtual Integral* clone() =0;
    00099
    00102     virtual int equiv(const Ref<Integral> &);
    00103
    00105     void set_storage(size_t i) { storage_=i; };
    00107     size_t storage_used() { return storage_used_; }
    00109     size_t storage_unused();
    00112     virtual size_t storage_required_eri(const Ref<GaussianBasisSet> &b1,
    00113                                         const Ref<GaussianBasisSet> &b2 = 0,
    00114                                         const Ref<GaussianBasisSet> &b3 = 0,
    00115                                         const Ref<GaussianBasisSet> &b4 = 0);
    00118     virtual size_t storage_required_grt(const Ref<GaussianBasisSet> &b1,
    00119                                         const Ref<GaussianBasisSet> &b2 = 0,
    00120                                         const Ref<GaussianBasisSet> &b3 = 0,
    00121                                         const Ref<GaussianBasisSet> &b4 = 0);
    00124     virtual size_t storage_required_eri_deriv(const Ref<GaussianBasisSet> &b1,
    00125                                               const Ref<GaussianBasisSet> &b2 = 0,
    00126                                               const Ref<GaussianBasisSet> &b3 = 0,
    00127                                               const Ref<GaussianBasisSet> &b4 = 0);
    00128
    00131     void adjust_storage(ptrdiff_t s) { storage_used_ += s; }
    00132
    00134     Ref<PetiteList> petite_list();
    00136     Ref<PetiteList> petite_list(const Ref<GaussianBasisSet>&);
    00139     ShellRotation shell_rotation(int am, SymmetryOperation&, int pure=0);
    00140
    00142     virtual void set_basis(const Ref<GaussianBasisSet> &b1,
    00143                            const Ref<GaussianBasisSet> &b2 = 0,
    00144                            const Ref<GaussianBasisSet> &b3 = 0,
    00145                            const Ref<GaussianBasisSet> &b4 = 0);
    00146
    00147     // /////////////////////////////////////////////////////////////////////
    00148     // the following must be defined in the specific integral package
    00149
    00152     virtual CartesianIter * new_cartesian_iter(int) =0;
    00155     virtual RedundantCartesianIter * new_redundant_cartesian_iter(int) =0;
    00158     virtual RedundantCartesianSubIter*
    00159                                  new_redundant_cartesian_sub_iter(int) =0;
    00162     virtual SphericalTransformIter *
    00163                   new_spherical_transform_iter(int l,
    00164                                                int inv=0, int subl=-1) =0;
    00167     virtual const SphericalTransform *
    00168                   spherical_transform(int l,
    00169                                       int inv=0, int subl=-1) =0;
    00170
    00172     virtual Ref<OneBodyInt> overlap() =0;
    00173
    00175     virtual Ref<OneBodyInt> kinetic() =0;
    00176
    00179     virtual Ref<OneBodyInt> point_charge(const Ref<PointChargeData>&) =0;
    00180
    00183     virtual Ref<OneBodyInt> nuclear() = 0;
    00184
    00186     virtual Ref<OneBodyInt> hcore() = 0;
    00187
    00190     virtual Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>&) =0;
    00191
    00194     virtual Ref<OneBodyInt> dipole(const Ref<DipoleData>&) =0;
    00195
    00198     virtual Ref<OneBodyInt> quadrupole(const Ref<DipoleData>&) =0;
    00199
    00201     virtual Ref<OneBodyDerivInt> overlap_deriv() =0;
    00202
    00204     virtual Ref<OneBodyDerivInt> kinetic_deriv() =0;
    00205
    00207     virtual Ref<OneBodyDerivInt> nuclear_deriv() =0;
    00208
    00210     virtual Ref<OneBodyDerivInt> hcore_deriv() =0;
    00211
    00213     virtual Ref<TwoBodyInt> electron_repulsion() =0;
    00214
    00216     virtual Ref<TwoBodyDerivInt> electron_repulsion_deriv() =0;
    00217
    00221     virtual Ref<TwoBodyInt> grt();
    00222
    00224     Ref<MessageGrp> messagegrp() { return grp_; }
    00225 };
    00226
    00227 }
    00228
    00229 #endif
    00230
    00231 // Local Variables:
    00232 // mode: c++
    00233 // c-file-style: "ETS"
    00234 // End: