sc::PowellUpdate(3)

📦
version 2.3.1 · 5 versions
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💖 sc::PowellUpdate 💖

okay bestie, this is the MPQC manual page for sc::PowellUpdate — and yes, it's giving “Powell hessian update” energy. 🎀

✨ NAME ✨

sc::PowellUpdate — the class used to specify a Powell hessian update. periodt. 💅

🌟 SYNOPSIS 🌟

#include <update.h>

Inherits sc::HessianUpdate.

💖 Public Member Functions 💖

  • PowellUpdate (StateIn &)
  • PowellUpdate (const Ref< KeyVal > &)
  • void save_data_state (StateOut &)
  • void update (const RefSymmSCMatrix &ihessian, const Ref< Function > &func, const RefSCVector &xnew, const RefSCVector &gnew)
  • void apply_transform (const Ref< NonlinearTransform > &)

🎀 Protected Attributes 🎀

  • RefSCVector xprev
  • RefSCVector gprev

🦋 Additional Inherited Members 🦋

this section is literally just the heading in the original, bestie — nothing else listed here. 💀

🌈 Detailed Description 🌈

The PowellUpdate class is used to specify a Powell hessian update.

This hessian update method is the recommended method for use with transition state searches — and yes, the EFCOpt class can be used for transition state searches. 🔥

💅 Member Function Documentation 💅

💾 void sc::PowellUpdate::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::HessianUpdate.

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code.

okay that's the whole page, bestie! Version 2.3.1, dated Sun Oct 4 2020, page tag sc::PowellUpdate(3) — bye and slay 💖✨

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