sc::SpatialMOPairIter_eq(3)

💖 sc::SpatialMOPairIter_eq(3) — MPQC manual, bestie edition 💖

okay so welcome to the MPQC manual page for sc::SpatialMOPairIter_eq(3). this is the whole vibe, and yes, we’re keeping every detail. periodt. 💅

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🌸 NAME 🌸

sc::SpatialMOPairIter_eq — SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space. slay. ✨

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🦋 SYNOPSIS 🦋

#include <pairiter.h>

Inherits sc::SpatialMOPairIter.

✨ Public Member Functions ✨

• SpatialMOPairIter_eq (const Ref< MOIndexSpace > &space1) — Initialize an iterator for the given MO spaces.
• void start (const int ij_offset=0) — Initialize the iterator assuming that iteration will start with pair ij_offset.
• void next () — Move to the next pair.
• operator int () const — Returns nonzero if the iterator currently hold valid data.
• int nij_aa () const — Returns the number of functions in alpha-alpha space.
• int nij_ab () const — Returns the number of functions in alpha-beta space.
• int ij_aa () const — Returns compound index ij for alpha-alpha case.
• int ij_ab () const — Returns compound index ij for alpha-beta case.
• int ij_ba () const — Returns compound index ij for beta-alpha case.

🎀 Additional Inherited Members 🎀

yep, this section is here on the original page too. it doesn’t list extra members underneath it here, so we’re not gonna invent any. no cap. 🫶

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🦋 Detailed Description 🦋

SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space.

It iterates over all i >= j combinations (total of (ni_+1)*(ni_+2)/2 pairs). iconic behavior, honestly. 🌈

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👑 Member Function Documentation 👑

🔥 int sc::SpatialMOPairIter_eq::ij_aa () const [inline], [virtual] 🔥

Returns compound index ij for alpha-alpha case. The i == j combination doesn’t make sense, so ij_aa() will return -1 for such pairs. 💀

Implements sc::SpatialMOPairIter.

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🎀 Author 🎀

Generated automatically by Doxygen for MPQC from the source code. so fancy, so automatic, so Doxygen. ✨

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byeee bestie 💖 Version 2.3.1 — Sun Oct 4 2020 — sc::SpatialMOPairIter_eq(3), from that MPQC source/version-and-date footer. mwah 🫶