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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:

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