sc::EFCOpt(3)

okay so bestie, welcome to the MPQC manual page for sc::EFCOpt(3) — it’s giving “eigenvector following but make it documented” ✨

✨ NAME ✨

sc::EFCOpt — the EFCOpt class implements eigenvector following as described by Baker in J.

🦋 SYNOPSIS 🦋

#include <efc.h>

Inherits sc::Optimize.

🌸 Public Member Functions 🌸

• EFCOpt (const Ref< KeyVal > &) — the KeyVal constructor, and it reads the keywords listed below 👇
• EFCOpt (StateIn &) — the StateIn constructor, sitting here looking iconic with no extra description on the page.
• 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 apply_transform (const Ref< NonlinearTransform > &) — public member function, no extra description given here.
• void init () — initialize the optimizer.
• int update () — take a step.

🧚 Protected Attributes 🧚

• int tstate
• int modef
• double maxabs_gradient
• double convergence_
• double accuracy_
• RefSymmSCMatrix hessian_
• Ref< HessianUpdate > update_
• RefSCVector last_mode_

💫 Additional Inherited Members 💫

There are additional inherited members too — the page says so, and that’s the whole note 💅

💜 Detailed Description 💜

The EFCOpt class implements eigenvector following as described by Baker in J.

Comput. Chem., Vol 7, No 4, 385-395, 1986.

🎀 Constructor & Destructor Documentation 🎀

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

The KeyVal constructor reads the following keywords:

• update — this gives an HessianUpdate object. The default is to not update the hessian.
• transition_state — if this is true, then a transition state search will be performed. The default is false.
• mode_following — if this is true, then the initial search direction for a transition state search will be chosen to be similar to the first coordinate of the Function. The default is false.
• hessian — by default, the guess hessian is obtained from the Function object. This keyword specifies a lower triangle array (the second index must be less than or equal to the first) that replaces the guess hessian. If some of the elements are not given, elements from the guess hessian will be used.
• accuracy — the accuracy with which the first gradient will be computed. If this is too large, it may be necessary to evaluate the first gradient point twice. If it is too small, it may take longer to evaluate the first point. The default is 0.0001.

🔥 Member Function Documentation 🔥

void sc::EFCOpt::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.

int sc::EFCOpt::update () [virtual]

Take a step. Returns 1 if the optimization has converged, otherwise 0.

Implements sc::Optimize.

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code.

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mwah 💋 — this was MPQC version 2.3.1, dated Sun Oct 4 2020, and you’ve been reading the sc::EFCOpt(3) page. bye bestie 🫶