sc::SumMolecularEnergy(3)

🎀 sc::SumMolecularEnergy 💖

okay so bestie, welcome to the sc::SumMolecularEnergy page — this is straight out of the MPQC manual (section 3, the library-functions girlies), and yes, we're gonna get through it together. grab a boba, this one's actually kinda cozy. 🧋✨

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✨ NAME ✨

sc::SumMolecularEnergy — the class that literally just sums molecular energies, and honestly? iconic behavior. 💅

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🦋 SYNOPSIS 🦋

Inherits sc::MolecularEnergy.

and it's Inherited by sc::MP2BasisExtrap.

like, the family tree is giving main character energy already. 🌸

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💜 Public Member Functions 💜

• SumMolecularEnergy (const Ref< KeyVal > &) — the constructor that takes a Ref< KeyVal > &. classic.
• SumMolecularEnergy (StateIn &) — the other constructor, this one takes a StateIn &. gotta have options, y'know?
• void save_data_state (StateOut &) — save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. order matters, bestie, do NOT freestyle this one 🫶
• int value_implemented () const — info about the availability of values, gradients, and hessians. it's the vibe check for whether the numbers are actually there.
• int gradient_implemented () const — same energy, but for gradients. ngl, no description given, it just is.
• int hessian_implemented () const — and again, but hessians. 🔥
• void set_x (const RefSCVector &) — "set and retrieve the coordinate values." yes, that's the whole description. short and slay. ✨

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🌈 Protected Member Functions 🌈

• void compute () — recompute at least the results that have compute true and are not already computed. more on her below 👇

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🍓 Protected Attributes 🍓

• int n_ — an int, and honestly the underscore is doing all the work. 🙈
• Ref< MolecularEnergy > * mole_ — a pointer to a Ref< MolecularEnergy >. yes, mole_. yes, like the animal. no cap.
• double * coef_ — a pointer to doubles, the coefficients. she's giving math. 💀

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⭐ Additional Inherited Members ⭐

yep, there are more. you get the inherited ones too, because inheritance is the whole plot of this class. 👑

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💖 Member Function Documentation 💖

🌸 void sc::SumMolecularEnergy::compute () [protected], [virtual]

bestie, listen: Recompute at least the results that have compute true and are not already computed.

and the crucial caveat — "This should only be called by Result's members." like, this is not a DIY situation, she's got a very specific guest list. 😭

• Implements sc::Compute.
• Reimplemented in sc::MP2BasisExtrap.

🦋 void sc::SumMolecularEnergy::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.

and here's the extra lore: this must be implemented by the derived class if the class has data. so if you're a derived class with data, this is your moment, don't ghost it. 🫶

• Reimplemented from sc::MolecularEnergy.
• Reimplemented in sc::MP2BasisExtrap.

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👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code. so like. she wasn't even written, she was born by a doc generator. humble queen. 🎀

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okay that's the whole page, bestie — every flag, every signature, every reimplementation note, all of it, preserved and glowing. 💅

Version 2.3.1 — dated Sun Oct 4 2020 — mwah, that's the sign-off, drink some water and go read sc::MolecularEnergy(3) next. 🧚💜