sc::Int1eCints(3)

✨ NAME ✨

Okay bestie, straight out of the MPQC manual, this is the <pink>sc::Int1eCints(3)</pink> page for <purple>sc::Int1eCints</purple>. The lore is literally: Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints. 💅

🦋 SYNOPSIS 🦋

Start with this include, no cap:

#include <int1e.h>

Inherits sc::RefCount. Main character energy, fr fr.

💖 Public Member Functions 💖

Here is the whole list, bestie — every signature, no skipping:

• 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)

🎀 Protected Member Functions 🎀

These are lowkey behind the velvet rope, but they are fully listed:

• 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 Attributes 🌸

The data members, exactly as listed:

• 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_
• doublet_info_ is this exact struct:

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. Yes, it is giving consistent icon behavior with NAME. 💖

🫶 Author 🫶

Generated automatically by Doxygen for MPQC from the source code.

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That's the whole vibe check, bestie. MPQC version 2.3.1, dated Sun Oct 4 2020 — that's the footer, and that's the page. mwah 💋✨