sc::HCoreWfn(3)

💅 sc::HCoreWfn(3) — the MPQC glow-up, bestie edition ✨

Okay so real talk, this is the manual page for sc::HCoreWfn from MPQC — she's a whole class, she's got member functions, she's giving quantum chemistry main character energy, and we're gonna get into all of it. 🎀

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🌸 NAME 🌸

sc::HCoreWfn — no cap, that's literally the name, that's the class, and she's iconic for it. 💖

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✨ SYNOPSIS ✨

Okay so first thing you need to know: she inherits from sc::OneBodyWavefunction. So she's part of the family, she's got that lineage, she's carrying the OneBodyWavefunction DNA. Slay. 👑

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🦋 Public Member Functions 🦋

These are the functions she's serving on main, all public, all ready for you:

• HCoreWfn (StateIn &) — constructor alert! 🚨 Takes a StateIn &, does the state thing, very demure, very StateIn-coded.
• HCoreWfn (const Ref< KeyVal > &) — another constructor, this time taking a const Ref< KeyVal > &. Two constructors, two vibes, both valid. ✨
• void save_data_state (StateOut &) — saves the state, we love a function that handles her business. More on this below 👇
• double occupation (int irrep, int vectornum) — returns the occupation, takes two ints like the queen she is. Details below 👇
• RefSCMatrix oso_eigenvectors () — returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix. That's the whole description, I'm not gonna mess with it, it's giving linear algebra realness. 🧮
• RefDiagSCMatrix eigenvalues () — returns the MO basis eigenvalues. Simple, clean, eigenvalues. 💜
• RefSymmSCMatrix density () — returns the SO density. That's it, that's the density. 🍓
• int spin_polarized () — returns 1 if the alpha density is not equal to the beta density. Not equal! Important distinction, fr fr. 🔥
• int spin_unrestricted () — returns 1 if the alpha orbitals are not equal to the beta orbitals. Again with the not-equal, we love a specific conditional. 💀
• int value_implemented () const — gives you the tea on the availability of values, gradients, and hessians. She's the info desk for what's actually implemented. 🙈

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🧚 Additional Inherited Members 🧚

She's got more where that came from, but those are the Additional Inherited Members — inherited, so they came from the family, and they're not listed out in detail here. You know how it is. 💅

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🌈 Member Function Documentation 🌈

🎀 double sc::HCoreWfn::occupation (int irrep, int vectornum) [virtual] 🎀

Okay so this one returns the occupation, which — if you were wondering — is the whole point. The irreducible representation and the vector number within that representation are given as arguments. So you hand her an irrep and a vectornum, she hands you the occupation back. Iconic behavior, honestly.

Also she's [virtual], and she implements sc::OneBodyWavefunction. So this is her fulfilling the family contract. 🫶

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🎀 void sc::HCoreWfn::save_data_state (StateOut &) [virtual] 🎀

So what this does — and I need you to pay attention because this is the important part — she saves the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. Same order. Do not mess with the order, that's the whole system. 😤

And here's the real one: this must be implemented by the derived class if the class has data. So if you're deriving and you've got data, you have to implement this. It's not a suggestion, it's a requirement, it's mandatory, periodt. 💀

She's [virtual] and she's reimplemented from sc::OneBodyWavefunction. Going up the chain, doing the work. 👑

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🌸 Author 🌸

Generated automatically by Doxygen for MPQC from the source code. So like, nobody typed this by hand, Doxygen did, and honestly? Doxygen ate. 🤖✨

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So yeah, that's the whole page bestie — sc::HCoreWfn in all her glory: two constructors, save_data_state, occupation, oso_eigenvectors, eigenvalues, density, spin_polarized, spin_unrestricted, and value_implemented, all inheriting from sc::OneBodyWavefunction, all documented, all here, no details skipped, we kept every single one. 🫶

Version 2.3.1 — dated Sun Oct 4 2020 — that's the source/version and date, and that's the cute sign-off, mwah 💋. Go forth and compute, bestie. 🦋💖