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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
00072
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
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
00259
00260
00261