sc::PointInputData(3)

🎀 sc::PointInputData — the little data bucket every point in space gets 💅

ok so bestie, welcome to sc::PointInputData, which lives in the MPQC manual, section 3. The whole vibe of this one is: it's a struct that contains data needed at each point by a DenFunctional. That's it, that's the job. It's giving "humble little container with main character energy." ✨

To use it you #include <functional.h> — yes, that's the header, write it down 🫶

---

🌸 SYNOPSIS 🌸

🦋 Classes

• struct SpinData — a nested struct hanging out inside PointInputData. She's part of the family.

⭐ Public Types

Two anonymous enums, both just re-exporting constants from BatchElectronDensity so you don't have to type the long names. Icons only, no cap 👑

enum { X = BatchElectronDensity::X, Y = BatchElectronDensity::Y,
       Z = BatchElectronDensity::Z }

enum { XX = BatchElectronDensity::XX, YX = BatchElectronDensity::YX,
       YY = BatchElectronDensity::YY, ZX = BatchElectronDensity::ZX,
       ZY = BatchElectronDensity::ZY, ZZ = BatchElectronDensity::ZZ }

So X, Y, Z are literally just BatchElectronDensity::X, BatchElectronDensity::Y, BatchElectronDensity::Z — and the six second-derivative ones XX, YX, YY, ZX, ZY, ZZ map straight onto their BatchElectronDensity counterparts. Same values, shorter spelling, we love convenience 💖

💜 Public Member Functions

• void compute_derived (int spin_polarized, int need_gradient, int need_hessian) — the method that fills in the derived quantities. You tell it whether you're spin_polarized, whether you need_gradient, and whether you need_hessian. Three int flags, three little yes/nos 🌈
• PointInputData (const SCVector3 &r_) — the constructor, takes a reference to an SCVector3 named r_. That's the point in space, bestie 📍

🍓 Public Attributes

• SpinData a — spin data numero uno.
• SpinData b — spin data numero dos. Two spins, two structs, balanced as all things should be ⚖️
• double gamma_ab — a double called gamma_ab. It's there. It's a double. Slay.
• const SCVector3 & r — a reference to a const SCVector3 called r. Note the & and the const, they are not decorative, they're the whole point 🎀

---

✨ Detailed Description ✨

Contains data needed at each point by a DenFunctional.

That's the entire description and honestly? Iconic. Short, sweet, does exactly what it says on the tin. Every point gets one of these little bundles of density goodness 💫

---

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code. So no human to thank here — the robots did this one, and honestly they ate 🤖💅

---

ngl bestie, remember: r is a reference and it's const — don't go trying to reassign it, that's not the vibe and the compiler will absolutely call you out 😭

---

💖 and that's the whole page! brought to you by MPQC version 2.3.1, dated Sun Oct 4 2020 — mwah, go compute some functionals bestie 🧚‍♀️