sc::MolEnergyConvergence(3)

💖 NAME 💖

sc::MolEnergyConvergence — bestie, this is the MPQC manual page for it. That’s the whole name section, periodt. ✨

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🦋 SYNOPSIS 🦋

Inherits sc::Convergence.

💅 Public Member Functions 💅

• MolEnergyConvergence (StateIn &) — constructor signature, no extra notes in the original.
• MolEnergyConvergence (const Ref< KeyVal > &) — the KeyVal constructor. 👑
• 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.
• void get_grad (const Ref< Function > &) — set the current gradient and displacement. 🌈
• void get_x (const Ref< Function > &) — signature only, no extra description in the original.
• void set_nextx (const RefSCVector &) — signature only, no extra description in the original.
• int converged () — return nonzero if the optimization has converged. 🔥

🎀 Protected Member Functions 🎀

• void set_defaults () — signature only, no extra description in the original.

🌸 Protected Attributes 🌸

• Ref< MolecularEnergy > mole_ — protected attribute, no extra description in the original.
• int cartesian_ — protected attribute, no extra description in the original.

🌈 Additional Inherited Members 🌈

The original just says there are additional inherited members — no extra list or deets here. iykyk. 💫

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🧚 Constructor & Destructor Documentation 🧚

💜 sc::MolEnergyConvergence::MolEnergyConvergence (const Ref< KeyVal > &)

The KeyVal constructor. In addition to the keywords read by Convergence, the following keywords are examined:

• energy — the MolecularEnergy object. This is required. 🔥
• cartesian — if true, cartesian displacements and gradients will be compared to the convergence criteria. The default is true. 🎀

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⭐ Member Function Documentation ⭐

🌟 void sc::MolEnergyConvergence::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. 💅

Reimplemented from sc::SavableState.

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👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code. No cap. 💖

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That’s the page, bestie! Version 2.3.1, dated Sun Oct 4 2020, and it’s the sc::MolEnergyConvergence(3) manual page — slay and goodbye! 🎀✨