sc::UHF(3)

🌈 sc::UHF(3) — the MPQC manual, but make it cute 🌈

okay so bestie, we're in the MPQC manual section 3, page sc::UHF, and honestly? she's giving quantum chemistry main character energy. let's get into it 💅

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✨ NAME ✨

sc::UHF — this one right here provides an unrestricted Hartree-Fock implementation. that's it, that's the whole name section, and she ate. 💖

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🦋 SYNOPSIS 🦋

okay so to even look at her you gotta include her header first, no cap:

#include <uhf.h>

and the vibe check: Inherits sc::UnrestrictedSCF. yes queen, she's a derived class, she has lineage, she has a whole family tree. 👑

💜 Public Member Functions 💜

like, the stuff anyone can just walk up and use:

• UHF(StateIn &) — a constructor that takes a StateIn &. standard state-restoring behavior, iykyk.
• UHF(const Ref< KeyVal > &) — the KeyVal constructor. lowkey the easiest one, because the UHF KeyVal constructor reads no keywords. not a single one. she's low maintenance fr fr. ✨
• void save_data_state(StateOut &) — saves the base classes (with save_data_state) and the members, and the order matters — it has to match the order that the StateIn CTOR initializes them in. so don't go shuffling things around, bestie, that's a whole mess. 🫶
• void print(std::ostream &o=ExEnv::out0()) const — prints info about the object. and look at that default arg: ExEnv::out0(). she's polite, she'll print to the default stream if you don't hand her one. 💅
• void two_body_energy(double &ec, double &ex) — two-body energy, passed out through the references ec and ex. 👀
• int value_implemented() const — tells you all about the availability of values, gradients, and hessians. a whole status report, iconic.
• int gradient_implemented() const — same energy, gradient edition. ⭐

🎀 Protected Member Functions 🎀

the inner-circle stuff, members only:

• void ao_fock(double accuracy) — takes an accuracy. 🔥
• void two_body_deriv(double *) — takes a double *. that's the whole description, she's mysterious like that. 🙈

🌸 Additional Inherited Members 🌸

she's got extra stuff she inherited from her base class, it's not listed out here, but it's there. generational wealth, basically. 💜

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💖 Detailed Description 💖

okay so here's the whole point, again, because repetition is a love language:

This provides an unrestricted Hartree-Fock implementation.

periodt. that's the tea. 🍓

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🌟 Constructor & Destructor Documentation 🌟

sc::UHF::UHF(const Ref< KeyVal > &)

okay so the UHF KeyVal constructor reads no keywords. literally none. all the necessary information is gathered by the base class KeyVal constructors — she lets her parents handle it, and honestly? healthy boundaries. 🧚✨

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🔥 Member Function Documentation 🔥

void sc::UHF::save_data_state(StateOut &) [virtual]

save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. this must be implemented by the derived class if the class has data — so like, if you're a derived class with data, you gotta do this, no skipping. 🌈

Reimplemented from sc::SCF. she's carrying on a legacy, we love to see it. 👑

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🫶 Author 🫶

generated automatically by Doxygen for MPQC from the source code. not a human, a whole robot wrote this, and she still slayed. 💀✨

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okay bye bestie!! this page is from MPQC, version 2.3.1, dated Sun Oct 4 2020 — so she's vintage, she's classic, she's a little retro gem. sc::UHF(3) out. 💅🎀🦋