sc::TwoBodyThreeCenterIntV3(3)

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version 2.3.1 · 5 versions
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🌸 sc::TwoBodyThreeCenterIntV3(3) — MPQC manual 🌸

okay bestie, welcome to the <tbintv3.h> corner of MPQC. This page is all about sc::TwoBodyThreeCenterIntV3, and it is giving very specific integral energy. 💅✨

🦋 NAME 🦋

sc::TwoBodyThreeCenterIntV3 — this implements electron repulsion integrals involving three centers in the IntV3 library. 🧚🫶

✨ SYNOPSIS ✨

#include <tbintv3.h>

Inherits sc::TwoBodyThreeCenterInt.

💖 Public Member Functions 💖

  • TwoBodyThreeCenterIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, size_t storage) — constructor signature, exactly as listed, with all those exact parameter types and names. No cap. 🎀
  • int log2_shell_bound (int, int, int) — returns log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. 🔥
  • void compute_shell (int, int, int) — given three shell indices, integrals will be computed and placed in the buffer. 💫
  • size_t storage_used () — this one is listed with no extra description on the page, bestie. Just the signature, periodt. 🫧
  • void set_integral_storage (size_t storage) — this storage is used to cache computed integrals. 🍓

🐚 Protected Attributes 🐚

  • Ref< Int2eV3 > int2ev3_ — protected attribute, listed exactly like that. 🦋

🫶 Additional Inherited Members 🫶

This heading is here in the original page order, and there are no extra details spelled out under it on this page. 🎀

🌈 Detailed Description 🌈

This implements electron repulsion integrals involving three centers in the IntV3 library. That’s the whole vibe of this class. ✨

🔥 Member Function Documentation 🔥

💅 void sc::TwoBodyThreeCenterIntV3::compute_shell (int, int, int) [virtual]

Given three shell indices, integrals will be computed and placed in the buffer. The page literally says: “The first two indices correspond to electron 1 and the second index corresponds to electron 2.” 🫶

Implements sc::TwoBodyThreeCenterInt. 👑

💅 int sc::TwoBodyThreeCenterIntV3::log2_shell_bound (int, int, int) [virtual]

Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. An index of -1 for any argument indicates any shell. 🦋

Implements sc::TwoBodyThreeCenterInt. ⭐

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code. Slay, automation. 🤖💅

🎀 Okay bestie, that’s the page — Version 2.3.1, dated Sun Oct 4 2020, from the sc::TwoBodyThreeCenterIntV3(3) MPQC manual. 🎀

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