sc::CharacterTable(3)

💖 NAME 💖

Okay bestie, this is the sc::CharacterTable(3) page from the MPQC manual, section 3, and it's literally about the CharacterTable class. sc::CharacterTable gives you a workable character table for all of the non-cubic point groups — the whole squad, no cap ✨.

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✨ SYNOPSIS ✨

#include <pointgrp.h>

🎀 Public Types 🎀

The one and only public type situation:

enum pgroups { C1, CS, CI, CN, CNV, CNH, DN, DND, DNH, SN, T, TH, TD, O, OH, I, IH }

🫶 Public Member Functions 🫶

• CharacterTable (const char *) — this constructor takes the Schoenflies symbol of a point group as its input, slay 🦋.
• CharacterTable (const char *, const SymmetryOperation &) — like the one above, but it also takes a reference to a SymmetryOperation that is the frame of reference.
• CharacterTable (const CharacterTable &) — copy-constructor vibes.
• CharacterTable & operator= (const CharacterTable &) — assignment operator, periodt.
• int nirrep () const — returns the number of irreps 💅.
• int order () const — returns the order of the point group.
• const char * symbol () const — returns the Schoenflies symbol for the point group.
• IrreducibleRepresentation & gamma (int i) — returns the i'th irrep.
• SymmetryOperation & symm_operation (int i) — returns the i'th symmetry operation.
• int complex () const — Cn, Cnh, Sn, T, and Th point groups have complex representations.
• int inverse (int i) const — returns the index of the symop which is the inverse of symop[i].
• int ncomp () const — no extra description, just iconic minimalism ✨.
• int which_irrep (int i) — returns the irrep component i belongs to.
• int which_comp (int i) — returns which component i is.
• void print (std::ostream &=ExEnv::out0()) const — this prints the irrep to the given file, or to stdout if none is given.

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🌸 Detailed Description 🌸

CharacterTable provides a workable character table for all of the non-cubic point groups. That's the whole assignment, bestie 💖.

The author says they tried to match the ordering in Cotton's book, but they don't guarantee that it is always followed. It shouldn't matter anyway. Also note that they don't lump symmetry operations of the same class together — highkey important. For example, in C3v there are two distinct C3 rotations and 3 distinct reflections, each with a separate character. Thus symop has 6 elements rather than the 3 you'll find in most published character tables. Not me explaining the whole lore 😭.

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🧚 Constructor & Destructor Documentation 🧚

🧸 sc::CharacterTable::CharacterTable (const char *, const SymmetryOperation &)

This is like the above, but it also takes a reference to a SymmetryOperation which is the frame of reference. All symmetry operations are transformed to this frame of reference. Cute and functional 🫶.

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🔥 Member Function Documentation 🔥

🌟 int sc::CharacterTable::complex () const [inline] 🌟

Cn, Cnh, Sn, T, and Th point groups have complex representations. This function returns 1 if the point group has a complex representation, and 0 otherwise. Simple as that, bestie 💅.

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💜 Author 💜

Generated automatically by Doxygen for MPQC from the source code. Very demure, very automated ✨.

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This page is from MPQC Version 2.3.1, dated Sun Oct 4 2020, and the footer also says sc::CharacterTable(3) — bye bestie, go slay those point groups 💖🎀🦋👑