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     virtual ~Integral();
00084     
00085     void save_data_state(StateOut&);
00086 
00094     static Integral* initial_integral(int &argc, char **argv);
00096     static void set_default_integral(const Ref<Integral>&);
00098     static Integral* get_default_integral();
00100     virtual Integral* clone() =0;
00101 
00104     virtual int equiv(const Ref<Integral> &);
00105 
00107     void set_storage(size_t i) { storage_=i; };
00109     size_t storage_used() { return storage_used_; }
00111     size_t storage_unused();
00114     virtual size_t storage_required_eri(const Ref<GaussianBasisSet> &b1,
00115                                         const Ref<GaussianBasisSet> &b2 = 0,
00116                                         const Ref<GaussianBasisSet> &b3 = 0,
00117                                         const Ref<GaussianBasisSet> &b4 = 0);
00120     virtual size_t storage_required_grt(const Ref<GaussianBasisSet> &b1,
00121                                         const Ref<GaussianBasisSet> &b2 = 0,
00122                                         const Ref<GaussianBasisSet> &b3 = 0,
00123                                         const Ref<GaussianBasisSet> &b4 = 0);
00126     virtual size_t storage_required_eri_deriv(const Ref<GaussianBasisSet> &b1,
00127                                               const Ref<GaussianBasisSet> &b2 = 0,
00128                                               const Ref<GaussianBasisSet> &b3 = 0,
00129                                               const Ref<GaussianBasisSet> &b4 = 0);
00130 
00133     void adjust_storage(ptrdiff_t s) { storage_used_ += s; }
00134 
00136     Ref<PetiteList> petite_list();
00138     Ref<PetiteList> petite_list(const Ref<GaussianBasisSet>&);
00141     ShellRotation shell_rotation(int am, SymmetryOperation&, int pure=0);
00142 
00144     virtual void set_basis(const Ref<GaussianBasisSet> &b1,
00145                            const Ref<GaussianBasisSet> &b2 = 0,
00146                            const Ref<GaussianBasisSet> &b3 = 0,
00147                            const Ref<GaussianBasisSet> &b4 = 0);
00148 
00149     // /////////////////////////////////////////////////////////////////////
00150     // the following must be defined in the specific integral package
00151 
00154     virtual CartesianIter * new_cartesian_iter(int) =0;
00157     virtual RedundantCartesianIter * new_redundant_cartesian_iter(int) =0;
00160     virtual RedundantCartesianSubIter*
00161                                  new_redundant_cartesian_sub_iter(int) =0;
00164     virtual SphericalTransformIter *
00165                   new_spherical_transform_iter(int l,
00166                                                int inv=0, int subl=-1) =0;
00169     virtual const SphericalTransform *
00170                   spherical_transform(int l,
00171                                       int inv=0, int subl=-1) =0;
00172     
00174     virtual Ref<OneBodyInt> overlap() =0;
00175     
00177     virtual Ref<OneBodyInt> kinetic() =0;
00178 
00181     virtual Ref<OneBodyInt> point_charge(const Ref<PointChargeData>&) =0;
00182 
00185     virtual Ref<OneBodyOneCenterInt> point_charge1(const Ref<PointChargeData>&);
00186 
00191     virtual Ref<OneBodyInt> nuclear() = 0;
00192 
00194     virtual Ref<OneBodyInt> hcore() = 0;
00195 
00198     virtual Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>&) =0;
00199 
00202     virtual Ref<OneBodyInt> dipole(const Ref<DipoleData>&) =0;
00203 
00206     virtual Ref<OneBodyInt> quadrupole(const Ref<DipoleData>&) =0;
00207 
00209     virtual Ref<OneBodyDerivInt> overlap_deriv() =0;
00210                                              
00212     virtual Ref<OneBodyDerivInt> kinetic_deriv() =0;
00213                                              
00215     virtual Ref<OneBodyDerivInt> nuclear_deriv() =0;
00216                                      
00218     virtual Ref<OneBodyDerivInt> hcore_deriv() =0;
00219 
00222     virtual Ref<TwoBodyThreeCenterInt> electron_repulsion3();
00223 
00226     virtual Ref<TwoBodyThreeCenterDerivInt> electron_repulsion3_deriv();
00227 
00230     virtual Ref<TwoBodyTwoCenterInt> electron_repulsion2();
00231 
00234     virtual Ref<TwoBodyTwoCenterDerivInt> electron_repulsion2_deriv();
00235 
00237     virtual Ref<TwoBodyInt> electron_repulsion() =0;
00238 
00240     virtual Ref<TwoBodyDerivInt> electron_repulsion_deriv() =0;
00241 
00248     virtual Ref<TwoBodyInt> grt();
00249     
00251     Ref<MessageGrp> messagegrp() { return grp_; }
00252 };
00253 
00254 }
00255 
00256 #endif
00257 
00258 // Local Variables:
00259 // mode: c++
00260 // c-file-style: "ETS"
00261 // End:

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