sc::Int1eV3(3)

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🎀 sc::Int1eV3(3) — MPQC manual, but make it cute 🎀

okay so bestie, this is the sc::Int1eV3(3) page from the MPQC manual, and we’re gonna get you fluent in it without making it boring. no cap. It’s giving wrapper-class main character energy, and I’m obsessed.

🌸 NAME 🌸

sc::Int1eV3 — Int1eV3 is literally a class wrapper for the one body part of the C language IntV3 library. That’s the name section, short and iconic. 💅

🦋 SYNOPSIS 🦋

#include <int1e.h>

Inherits sc::RefCount. iykyk.

👑 Public Member Functions 👑

Here’s the whole public roster, exact signatures and all — we don’t gatekeep, bestie. ✨

  • Int1eV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, int order)
  • double * buffer ()
  • Ref< GaussianBasisSet > basis ()
  • Ref< GaussianBasisSet > basis1 ()
  • Ref< GaussianBasisSet > basis2 ()
  • void kinetic (int ish, int jsh)
  • void nuclear_slow (int ish, int jsh)
  • void nuclear (int ish, int jsh)
  • void overlap (int ish, int jsh)
  • void hcore (int ish, int jsh)
  • void efield (int ish, int jsh, double position[3])
  • void point_charge (int ish, int jsh, int ncharge, const double *charge, const double *const *position)
  • void dipole (int ish, int jsh, double *com)
  • void hcore_1der (int ish, int jsh, int dercs, int centernum)
  • void kinetic_1der (int ish, int jsh, int dercs, int centernum)
  • void nuclear_1der (int ish, int jsh, int dercs, int centernum)
  • void overlap_1der (int ish, int jsh, int dercs, int centernum)

🔒 Protected Member Functions 🔒

Bestie, this is the protected side of the house — still exact, still no skipping. periodt.

  • void accum_shell_1der (double *buff, int ish, int jsh, Ref< GaussianBasisSet > dercs, int centernum, double(Int1eV3::*)(int, int, int, int, int, int, int, int))
  • void accum_shell_block_1der (double *buff, int ish, int jsh, Ref< GaussianBasisSet > dercs, int centernum, void(Int1eV3::*shell_block_function)(int gc1, int a, int gc2, int b, int gcsize2, int gcoff1, int gcoff2, double coef, double *buffer))
  • double comp_shell_overlap (int gc1, int i1, int j1, int k1, int gc2, int i2, int j2, int k2)
  • double comp_prim_overlap (int i1, int j1, int k1, int i2, int j2, int k2)
  • double comp_shell_kinetic (int gc1, int i1, int j1, int k1, int gc2, int i2, int j2, int k2)
  • double comp_prim_kinetic (int i1, int j1, int k1, int i2, int j2, int k2)
  • double comp_shell_nuclear (int gc1, int i1, int j1, int k1, int gc2, int i2, int j2, int k2)
  • void accum_shell_efield (double *buff, int ish, int jsh)
  • void accum_shell_block_efield (double *buff, int ish, int jsh)
  • double comp_prim_nuclear (int i1, int j1, int k1, int i2, int j2, int k2, int m)
  • void comp_shell_efield (double *efield, int gc1, int i1, int j1, int k1, int gc2, int i2, int j2, int k2)
  • void comp_shell_block_efield (int gc1, int a, int gc2, int b, int gcsize2, int gcoff1, int gcoff2, double coef, double *buffer)
  • double comp_prim_efield (int xyz, int i1, int j1, int k1, int i2, int j2, int k2, int m)
  • void comp_shell_dipole (double *dipole, int gc1, int i1, int j1, int k1, int gc2, int i2, int j2, int k2)
  • double comp_prim_dipole (int axis, int i1, int j1, int k1, int i2, int j2, int k2)
  • void comp_shell_block_nuclear (int gc1, int a, int gc2, int b, int gcsize2, int gcoff1, int gcoff2, double coef, double *buffer)
  • void comp_prim_block_nuclear (int a, int b)
  • void comp_prim_block_nuclear_build_a (int a, int b, int m)
  • void comp_prim_block_nuclear_build_b (int b, int m)
  • void comp_prim_block_efield (int a, int b)
  • void comp_prim_block_efield_build_a (int a, int b, int m)
  • void comp_prim_block_efield_build_b (int b, int m)
  • void int_accum_shell_overlap_1der (int ish, int jsh, Ref< GaussianBasisSet > dercs, int centernum)
  • void int_done_1e ()
  • void int_initialize_1e (int flags, int order)
  • double int_prim_overlap (shell_t *pshell1, shell_t *pshell2, double *pA, double *pB, int prim1, int prim2, int i1, int j1, int k1, int i2, int j2, int k2)
  • void int_accum_shell_kinetic (int ish, int jsh)
  • void int_accum_shell_kinetic_1der (int ish, int jsh, Ref< GaussianBasisSet > dercs, int centernum)
  • void int_accum_shell_nuclear_1der (int ish, int jsh, Ref< GaussianBasisSet > dercs, int centernum)
  • void int_accum_shell_nuclear_hfc_1der (int ish, int jsh, Ref< GaussianBasisSet > dercs, int centernum)
  • void int_accum_shell_nuclear_hf_1der (int ish, int jsh, Ref< GaussianBasisSet > dercs, int centernum)
  • void int_accum_shell_nuclear_nonhf_1der (int ish, int jsh, Ref< GaussianBasisSet > dercs, int centernum)
  • void int_accum_shell_efield (int ish, int jsh, double *position)
  • void int_accum_shell_point_charge (int ish, int jsh, int ncharge, const double *charge, const double *const *position)
  • void int_shell_nuclear_hf_1der (int ish, int jsh, Ref< GaussianBasisSet > dercs, int centernum)
  • void int_shell_nuclear_nonhf_1der (int ish, int jsh, Ref< GaussianBasisSet > dercs, int centernum)
  • void int_accum_shell_dipole (int ish, int jsh, double *com)
  • void int_initialize_offsets1 ()
  • void int_done_offsets1 ()
  • void transform_init ()
  • void transform_done ()
  • void source_space (int nsource)
  • void copy_to_source (double *integrals, int nsource)
  • void do_transform_1e (Integral *integ, double *integrals, GaussianShell *sh1, GaussianShell *sh2, int chunk)
  • void transform_1e (Integral *integ, double *integrals, double *target, GaussianShell *sh1, GaussianShell *sh2, int chunk)
  • void accum_transform_1e (Integral *integ, double *integrals, double *target, GaussianShell *sh1, GaussianShell *sh2, int chunk)
  • void transform_1e (Integral *integ, double *integrals, double *target, GaussianShell *sh1, GaussianShell *sh2)
  • void accum_transform_1e (Integral *integ, double *integrals, double *target, GaussianShell *sh1, GaussianShell *sh2)
  • void transform_1e_xyz (Integral *integ, double *integrals, double *target, GaussianShell *sh1, GaussianShell *sh2)
  • void accum_transform_1e_xyz (Integral *integ, double *integrals, double *target, GaussianShell *sh1, GaussianShell *sh2)

🧚 Protected Attributes 🧚

The protected data members, all lined up like little icons. vibe check:

  • Integral * integral_
  • Ref< GaussianBasisSet > bs1_
  • Ref< GaussianBasisSet > bs2_
  • double * fjttable_
  • Ref< FJT > fjt_
  • int bs1_shell_offset_
  • int bs2_shell_offset_
  • int bs1_func_offset_
  • int bs2_func_offset_
  • int bs1_prim_offset_
  • int bs2_prim_offset_
  • double oo2zeta_a
  • double oo2zeta_b
  • double sMus [3]
  • double sTs
  • double xi
  • double A [3]
  • double B [3]
  • double C [3]
  • double ss
  • double PmA [3]
  • double PmB [3]
  • double PmC [3]
  • double zeta
  • double oo2zeta
  • GaussianShell * gshell1
  • GaussianShell * gshell2
  • int exponent_weighted
  • int scale_shell_result
  • double result_scale_factor
  • int three_center
  • Ref< GaussianBasisSet > third_centers
  • int third_centernum
  • int init_order
  • double * buff
  • double * cartesianbuffer
  • double * cartesianbuffer_scratch
  • int mu
  • IntV3Arraydoublep3 inter
  • IntV3Arraydoublep3 efield_inter
  • double * source
  • int nsourcemax

💖 Detailed Description 💖

So Int1eV3 is literally a class wrapper for the one body part of the C language IntV3 library. OneBodyIntV3 and OneBodyDerivIntV3 use it to implement IntegralV3. That’s the whole lore, and honestly it ate. 💅

🌈 Author 🌈

Generated automatically by Doxygen for MPQC from the source code. Not me hand-writing lore, fr fr.

Signed off with main character footer energy: Version 2.3.1, dated Sun Oct 4 2020. 🫶✨

📦 where this page comes from