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| Int1eLibint2 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, int order, bool need_overlap, bool need_coulomb, int ntypes) |
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void | set_params (const Ref< IntParams > &p) |
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void | set_EdotV_origin (const Ref< EfieldDotVectorData > &) |
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void | set_Q_origin (const Ref< PointChargeData > &) |
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Ref< IntParams > | params () |
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Ref< IntParamsOrigin > | origin () |
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Ref< EfieldDotVectorData > | EdotV_origin () |
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Ref< PointChargeData > | Q_origin () |
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double * | buffer () |
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Ref< GaussianBasisSet > | basis () |
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Ref< GaussianBasisSet > | basis1 () |
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Ref< GaussianBasisSet > | basis2 () |
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void | kinetic (int ish, int jsh) |
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void | nuclear (int ish, int jsh) |
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void | overlap (int ish, int jsh) |
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void | hcore (int ish, int jsh) |
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void | edipole (int ish, int jsh) |
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void | equadrupole (int ish, int jsh) |
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void | efield (int ish, int jsh) |
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void | efield_grad (int ish, int jsh) |
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void | p4 (int ish, int jsh) |
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size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More...
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int | lock_ptr () const |
| Lock this object.
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int | unlock_ptr () const |
| Unlock this object.
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void | use_locks (bool inVal) |
| start and stop using locks on this object
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refcount_t | nreference () const |
| Return the reference count.
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refcount_t | reference () |
| Increment the reference count and return the new count.
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refcount_t | dereference () |
| Decrement the reference count and return the new count.
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int | managed () const |
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void | unmanage () |
| Turn off the reference counting mechanism for this object. More...
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template<int Order> |
void | AI_OSrecurs_ (double PA[3], double PB[3], double PC[3], double gamma, int iang, int jang) |
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void | OI_OSrecurs_ (double **OIX, double **OIY, double **OIZ, double PA[3], double PB[3], double gamma, int lmaxi, int lmaxj) |
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void | compute_doublet_info_ (int, int) |
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void | zero_buffers_ () |
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void | transform_contrquartets_ (double *, double *) |
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void | sort_contrdoublets_to_shelldoublet_ (double *, double *) |
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void | norm_contrcart1_ (double *data) |
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template<unsigned int ntypes> |
void | norm_contrcart_ (double *data) |
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void | zero_buffers_vec_ (const int) |
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void | transform_contrquartets_vec_ (const int, double *, double *) |
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void | sort_contrdoublets_to_shelldoublet_vec_ (const int, double *, double *) |
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void | overlap_full_general_ () |
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void | overlap_sameam_general_ () |
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void | kinetic_full_general_ () |
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void | kinetic_sameam_general_ () |
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void | nuclear_full_general_ () |
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void | nuclear_sameam_general_ () |
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void | hcore_full_general_ () |
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void | hcore_sameam_general_ () |
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void | edipole_full_general_ () |
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void | equadrupole_full_general_ () |
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void | efield_full_general_ () |
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void | efield_grad_full_general_ () |
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void | p4_full_general_ () |
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double ** | init_block_ (int, int) |
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void | free_block_ (double **) |
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double *** | init_box_ (int, int, int) |
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void | free_box_ (double ***) |
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template<int Order> |
void | AI_OSrecurs_ (double PA[3], double PB[3], double PC[3], double gamma, int iang, int jang) |
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| RefCount (const RefCount &) |
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RefCount & | operator= (const RefCount &) |
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Int1eLibint2 is used by OneBodyIntLibint2 and OneBodyDerivIntLibint2 to implement IntegralLibint2.