sc::Convergence(3)

💖 sc::Convergence(3) — the MPQC convergence-check bestie 💖

okay so this is the sc::Convergence(3) page from the MPQC manual, and it's literally the class the optimizer uses to determine when an optimization is converged. no cap, that's the whole vibe. 🦋

🌸 NAME 🌸

sc::Convergence — the Convergence class is used by the optimizer to determine when an optimization is converged. bestie, it's the “are we done yet?” detector for your optimization. ✨

🦋 SYNOPSIS 🦋

#include <conv.h>

Inherits sc::SavableState.

Inherited by sc::MolEnergyConvergence.

💅 Public Member Functions 💅

• Convergence (double tolerance) — constructor taking a double tolerance.
• Convergence (StateIn &) — constructor from a StateIn &.
• Convergence (const Ref< KeyVal > &) — constructor from a const Ref< KeyVal > &; the KeyVal constructor reads the keywords below.
• void save_data_state (StateOut &) — saves the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
• virtual void get_grad (const Ref< Function > &) — set the current gradient and displacement.
• virtual void get_x (const Ref< Function > &) — takes a const Ref< Function > &; that's all this page spells out for it.
• virtual void set_nextx (const RefSCVector &) — takes a const RefSCVector &; that's all this page spells out for it.
• virtual void reset () — set the current gradient and displacement to null.
• virtual int converged () — return nonzero if the optimization has converged.

🫶 Protected Member Functions 🫶

• void check_conv (const char *heading, double val, double bound, int &pass, int &fail) — this exact signature is what the page gives you, bestie.
• void set_defaults () — this exact signature is what the page gives you.

🎀 Protected Attributes 🎀

• RefSCVector grad_
• RefSCVector x_
• RefSCVector nextx_
• int use_max_disp_
• double max_disp_
• int use_max_grad_
• double max_grad_
• int use_rms_disp_
• double rms_disp_
• int use_rms_grad_
• double rms_grad_
• int use_graddisp_
• double graddisp_

🌈 Additional Inherited Members 🌈

This heading is here on the page, but no additional inherited members are itemized under it, bestie. 💀

✨ Detailed Description ✨

The Convergence class is used by the optimizer to determine when an optimization is converged. yes, it's literally that important. 👑

The KeyVal input for Convergence is given below. Giving none of these keywords is the same as giving the following input:

conv<Convergence>: (
  max_disp = 1.0e-6
  max_grad = 1.0e-6
  graddisp = 1.0e-6
)

🍓 Constructor & Destructor Documentation 🍓

💖 sc::Convergence::Convergence (const Ref< KeyVal > &) 💖

The KeyVal constructor reads the following keywords, bestie:

• max_disp — The value of the maximum displacement must be less than the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keywords are given, default convergence parameters are chosen as described above. 🎀
• max_grad — The value of the maximum gradient must be less than the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keywords are given, default convergence parameters are chosen as described above. ✨
• rms_disp — The value of the RMS of the displacements must be less than the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keywords are given, default convergence parameters are chosen as described above. 🦋
• rms_grad — The value of the RMS of the gradients must be less than the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keywords are given, default convergence parameters are chosen as described above. 🌸
• graddisp — The value of the scalar product of the gradient vector with the displacement vector must be less than the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keywords are given, default convergence parameters are chosen as described above. 💅

💜 Member Function Documentation 💜

🌈 void sc::Convergence::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.

⭐ Author ⭐

Generated automatically by Doxygen for MPQC from the source code.

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okay that's the whole page, bestie! 💅 This is from the MPQC manual, version 2.3.1, dated Sun Oct 4 2020. slay. 🎀✨