sc::TwoBodyMOIntsTransform_ijxy(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

💖 NAME 💖

MPQC manual page for sc::TwoBodyMOIntsTransform_ijxy, bestie. This one is all about how TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation. Slay. ✨

🌈 SYNOPSIS 🌈

#include <transform_ijxy.h>

Inherits sc::TwoBodyMOIntsTransform.

🎀 Public Member Functions 🎀

  • TwoBodyMOIntsTransform_ijxy (StateIn &) — takes StateIn &.
  • TwoBodyMOIntsTransform_ijxy (const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const Ref< MOIndexSpace > &space3, const Ref< MOIndexSpace > &space4) — the full constructor with name, factory, and all four MOIndexSpace refs.
  • void save_data_state (StateOut &) — Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
  • std::string type () const — Implementation of TwoBodyMOIntsTransform::type().
  • const size_t memgrp_blksize () const — Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp.
  • void compute () — Computes transformed integrals.
  • void check_int_symm (double threshold=TwoBodyMOIntsTransform::zero_integral) const throw (ProgrammingError) — Check symmetry of transformed integrals.
Heads up: check_int_symm can throw (ProgrammingError), so don't act surprised if it does. 💀

💅 Additional Inherited Members 💅

This section exists for inherited members; no extra names are listed here. We're not out here making stuff up. 🫶

🌸 Detailed Description 🌸

TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation. That's the whole vibe. 😭

✨ Member Function Documentation ✨

🦋 void sc::TwoBodyMOIntsTransform_ijxy::save_data_state (StateOut &) [virtual] 🦋

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::SavableState.

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code.

Cute sign-off: that's the MPQC sc::TwoBodyMOIntsTransform_ijxy page, bestie. MPQC source/version info: Version 2.3.1, date Sun Oct 4 20. Periodt. 💜

📦 where this page comes from