sc::GDIISOpt(3)

✨ NAME ✨

okay so bestie, this is sc::GDIISOpt — and yes, it’s living in the MPQC manual. That’s the whole name section, no cap. 💖

💫 SYNOPSIS 💫

Inherits sc::Optimize.

🫶 Public Member Functions 🫶

• GDIISOpt (const Ref< KeyVal > &) — constructor that takes a const Ref< KeyVal > &, periodt.
• GDIISOpt (StateIn &) — constructor that takes a StateIn &.
• 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. 🎀
• void init () — initialize the optimizer, slay.
• int update () — take a step. Returns 1 if the optimization has converged, otherwise 0.

🎀 Protected Attributes 🎀

• int nsave
• int diis_iter
• double maxabs_gradient
• double convergence_
• double accuracy_
• RefSCVector * coords_
• RefSCVector * grad_
• RefSCVector * error_
• RefSymmSCMatrix ihessian_
• Ref< HessianUpdate > update_

🌈 Additional Inherited Members 🌈

yup, there are additional inherited members too — the docs point you there, bestie. 💫

💜 Member Function Documentation 💜

void sc::GDIISOpt::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::GDIISOpt::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. iykyk. ✨

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xoxo, Version 2.3.1, dated Sun Oct 4 2020, for the sc::GDIISOpt(3) page in the MPQC manual — that’s the cute little footer sign-off, bestie. 💅💖