sc::TwoBodyIntV3(3)

💅 sc::TwoBodyIntV3(3) — the MPQC glow-up ✨

okay so bestie, welcome to sc::TwoBodyIntV3 from the MPQC manual (manual name's right there in the corner, we're being casual about it 💖). This one's literally the class that implements electron repulsion integrals in the IntV3 library. she's giving quantum chemistry main character energy and honestly? obsessed.

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🌸 NAME 🌸

sc::TwoBodyIntV3 — this implements electron repulsion integrals in the IntV3 library. that's the whole vibe. no cap.

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✨ SYNOPSIS ✨

#include <tbintv3.h>

Inherits sc::TwoBodyInt. yes she's part of the family tree 🫶

🎀 Public Member Functions

• TwoBodyIntV3(Integral *integral, const Ref<GaussianBasisSet> &b1, const Ref<GaussianBasisSet> &b2, const Ref<GaussianBasisSet> &b3, const Ref<GaussianBasisSet> &b4, size_t storage) — the constructor, she takes an Integral * plus four Ref<GaussianBasisSet> besties (b1, b2, b3, b4) and a size_t storage. icon behavior.
• int log2_shell_bound(int, int, int, int) — returns log base 2 of the maximum magnitude of any integral in a shell block that came from compute_shell. like, how big can it possibly get, log₂ edition 🔥
• void compute_shell(int, int, int, int) — you hand her four shell indices and she computes the integrals and drops them into the buffer. slay.
• size_t storage_used() — tells you how much storage is being used. she keeps receipts 💅
• void set_integral_storage(size_t storage) — this storage is used to cache computed integrals, so it's the lil memory closet for all the math she's already done 🧚

🦋 Protected Attributes

• Ref<Int2eV3> int2ev3_ — the protected attribute, kept on the down-low. iykyk.

🌈 Additional Inherited Members

she's got extra inherited members too, from her parent sc::TwoBodyInt. nepotism but make it computational 💀

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👑 Detailed Description 👑

This implements electron repulsion integrals in the IntV3 library. (yes it's the same sentence as NAME, that's just how the page do — fr fr consistent.)

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💜 Member Function Documentation 💜

void sc::TwoBodyIntV3::compute_shell(int, int, int, int) [virtual]

Given four shell indices, integrals will be computed and placed in the buffer. and listen — the first two indices correspond to electron 1, and the second two indices correspond to electron 2. two electrons, four indices, no confusion, periodt ⚡

Implements sc::TwoBodyInt.

int sc::TwoBodyIntV3::log2_shell_bound(int, int, int, int) [virtual]

Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. cute extra detail: an index of -1 for any argument indicates any shell. so -1 is giving wildcard energy and we respect it 🙈✨

Implements sc::TwoBodyInt.

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⭐ Author ⭐

Generated automatically by Doxygen for MPQC from the source code. (the robots wrote it, we just made it cute 🎀)

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and that's the page!! she's Version 2.3.1, dated Sun Oct 4 2020, and the source-of-truth footer says MPQC — so big shoutout to MPQC and to sc::TwoBodyIntV3(3) for being iconic. mwah 💋 bye bestie!! 🦋💖🌸