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sc::Int1eCints(3) MPQC sc::Int1eCints(3) NAME sc::Int1eCints - Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints. SYNOPSIS #include <int1e.h> Inherits sc::RefCount. Public Member Functions Int1eCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, int order, bool need_overlap, bool need_coulomb, int ntypes) void set_multipole_origin (const Ref< DipoleData > &) void set_EdotV_origin (const Ref< EfieldDotVectorData > &) void set_Q_origin (const Ref< PointChargeData > &) Ref< DipoleData > multipole_origin () Ref< EfieldDotVectorData > EdotV_origin () Ref< PointChargeData > Q_origin () double * buffer () Ref< GaussianBasisSet > basis () Ref< GaussianBasisSet > basis1 () Ref< GaussianBasisSet > basis2 () void kinetic (int ish, int jsh) void nuclear (int ish, int jsh) void overlap (int ish, int jsh) void hcore (int ish, int jsh) void edipole (int ish, int jsh) void equadrupole (int ish, int jsh) Public Member Functions inherited from sc::RefCount int lock_ptr () const Lock this object. int unlock_ptr () const Unlock this object. void use_locks (bool inVal) start and stop using locks on this object refcount_t nreference () const Return the reference count. refcount_t reference () Increment the reference count and return the new count. refcount_t dereference () Decrement the reference count and return the new count. int managed () const void unmanage () Turn off the reference counting mechanism for this object. int managed () const Return 1 if the object is managed. Otherwise return 0. Public Member Functions inherited from sc::Identity Identifier identifier () Return the Identifier for this argument. Protected Member Functions void AI_OSrecurs_ (double ***AI0, double PA[3], double PB[3], double PC[3], double gamma, int iang, int jang) void OI_OSrecurs_ (double **OIX, double **OIY, double **OIZ, double PA[3], double PB[3], double gamma, int lmaxi, int lmaxj) void compute_doublet_info_ (int, int) void zero_buffers_ () void transform_contrquartets_ (double *, double *) void sort_contrdoublets_to_shelldoublet_ (double *, double *) void zero_buffers_vec_ (const int) void transform_contrquartets_vec_ (const int, double *, double *) void sort_contrdoublets_to_shelldoublet_vec_ (const int, double *, double *) void overlap_full_general_ () void overlap_sameam_general_ () void kinetic_full_general_ () void kinetic_sameam_general_ () void nuclear_full_general_ () void nuclear_sameam_general_ () void hcore_full_general_ () void hcore_sameam_general_ () void edipole_full_general_ () void equadrupole_full_general_ () double ** init_block_ (int, int) void free_block_ (double **) double *** init_box_ (int, int, int) void free_box_ (double ***) Protected Member Functions inherited from sc::RefCount RefCount (const RefCount &) RefCount & operator= (const RefCount &) Protected Attributes Integral * integral_ Ref< GaussianBasisSet > bs1_ Ref< GaussianBasisSet > bs2_ Ref< DipoleData > multipole_origin_ Ref< EfieldDotVectorData > EdotV_origin_ Ref< PointChargeData > Q_origin_ bool need_overlap_ bool need_coulomb_ int ntypes_ double * target_ints_buffer_ int max_doublet_size_ double * cart_ints_ double * sphharm_ints_ double * tformbuf_ int max_cart_doublet_size_ double * prim_ints_ double * contr_doublets_ double * shell_doublet_ GaussianShell * int_shell1_ GaussianShell * int_shell2_ struct { double A [3] double B [3] double AB2 int gc1 int gc2 int p1 int p2 int am } doublet_info_ double ** OIX_ double ** OIY_ double ** OIZ_ double *** AI0_ int indmax_ Ref< FJT > Fm_Eval_ Detailed Description Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::Int1eCints(3)
NAME | SYNOPSIS | Detailed Description | Author
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