sc::TwoBodyIntCints(3)

📦
version 2.3.1 · 5 versions
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🦋 sc::TwoBodyIntCints(3) — MPQC manual 🦋

okay bestie, welcome to the group chat for sc::TwoBodyIntCints 💅 this is the MPQC manual page, and yes it’s giving “electron repulsion integrals but make it IntCints.” no cap.

🌸 NAME 🌸

sc::TwoBodyIntCints — this implements electron repulsion integrals in the IntCints library. literally that’s the whole vibe, and it ate.

✨ SYNOPSIS ✨

#include <tbintcints.h>

Inherits sc::TwoBodyInt.

💖 Public Member Functions 💖

  • TwoBodyIntCints (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, tbinteval int2etype) — the constructor signature, exactly as listed. iconic, honestly.
  • int log2_shell_bound (int, int, int, int) — 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. slay.
  • void compute_shell (int, int, int, int) — Given four shell indices, integrals will be computed and placed in the buffer. The first two indices correspond to electron 1 and the second two indices correspond to electron 2. bestie, that’s the whole mapping.
  • size_t used_storage () const — the page just gives this signature, no extra blurb, and that’s valid.
  • void set_integral_storage (size_t storage) — This storage is used to cache computed integrals. cute little cache moment.
  • const double * buffer (tbint_type te_type) const — The computed shell integrals will be put in the buffer returned by this member.

🎀 Protected Attributes 🎀

  • Ref< Int2eCints > int2ecints_ — the one protected attribute listed, and she’s lowkey the main character here.

💀 Additional Inherited Members 💀

The page has this heading but doesn’t enumerate any extra members under it. so we’re not gonna invent any, periodt.

🔥 Detailed Description 🔥

This implements electron repulsion integrals in the IntCints library. again: that’s the whole description, and it’s giving exactly what it needs to give ✨

💅 Member Function Documentation 💅

⭐ const double* sc::TwoBodyIntCints::buffer (tbint_type type) const [inline], [virtual]

The computed shell integrals will be put in the buffer returned by this member. Some TwoBodyInt specializations have more than one buffer: the type argument selects which buffer is returned. If the requested type is not supported, then 0 is returned.

Reimplemented from sc::TwoBodyInt.

⭐ void sc::TwoBodyIntCints::compute_shell (int, int, int, int) [virtual]

Given four shell indices, integrals will be computed and placed in the buffer. The first two indices correspond to electron 1 and the second two indices correspond to electron 2.

Implements sc::TwoBodyInt.

⭐ int sc::TwoBodyIntCints::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. An index of -1 for any argument indicates any shell.

Implements sc::TwoBodyInt.

🧚 Author 🧚

Generated automatically by Doxygen for MPQC from the source code.

💖 okay that’s the whole page, bestie — source/version: MPQC Version 2.3.1, dated Sun Oct 4 2020. mwah 💖

📦 where this page comes from