sc::ShellRotation(3)

🎀 NAME 🎀

sc::ShellRotation — the transformation-matrix queen 💅 she computes the transformation matrices that map a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system. This is the sc::ShellRotation(3) page from the MPQC manual, bestie ✨

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✨ SYNOPSIS ✨

#include <shellrot.h>

🫶 Public Member Functions 🫶

• void init (int a, SymmetryOperation &, const Ref< Integral > &) — Sets up the ShellRotation for Cartesian functions, given the angular momentum, a symmetry operation, and an Integral object. Slay 💖
• void init_pure (int a, SymmetryOperation &, const Ref< Integral > &) — Same setup energy, but for solid harmonic functions — given the angular momentum, a symmetry operation, and an Integral object.
• ShellRotation (int n) — Initializes this ShellRotation to hold an n by n transformation. She's ready to hold the matrix, no cap.
• ShellRotation (const ShellRotation &) — Initializes this from another ShellRotation. Copy-constructor bestie 🫶
• ShellRotation (int a, SymmetryOperation &, const Ref< Integral > &, int pure=0) — Initializes using init(...) or, if pure is nonzero, init_pure(...). Pick your vibe 😌
• ShellRotation & operator= (const ShellRotation &) — Assign this to another shell rotation.
• int am () const — Returns the angular momentum.
• int dim () const — Returns the number of functions in a shell.
• double & operator() (int i, int j) — Returns an element of the transform matrix.
• double * operator[] (int i) — Returns a row of the transform matrix.
• ShellRotation operate (const ShellRotation &rot) const — Returns the result of rot*this.
• ShellRotation transform (const ShellRotation &rot) const — Returns the result of rot*this*transpose(rot).
• double trace () const — Returns the trace of the transformation.
• void print () const — Prints the object to ExEnv::out0().

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🌈 Detailed Description 🌈

Okay so the whole point: this class computes the transformation matrices that map a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system. That's the main-character job, periodt 💫

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💖 Author 💖

Generated automatically by Doxygen for MPQC from the source code. Not a human author, just Doxygen doing its little automated thing 🎀

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xoxo, bestie 💜 — this page is from the MPQC source, Version 2.3.1, dated Sun Oct 4 2020. Go rotate responsibly 🦋✨