sc::DIIS(3)

💅 sc::DIIS(3) 💅

okay bestie, you're in the MPQC manual — yes, the whole manual — and this page is all about sc::DIIS. It's giving "the DIIS class provides DIIS extrapolation" and we are gonna cover every member, keyword, type, and vibe. no cap. 🫶

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✨ NAME ✨

sc::DIIS — the DIIS class provides DIIS extrapolation. periodt. 💖

🌸 SYNOPSIS 🌸

#include <diis.h>

Inherits sc::SelfConsistentExtrapolation. 💫

👑 Public Member Functions 👑

• DIIS (int strt=1, int ndi=5, double dmp=0, int ngr=1, int ngrdiis=1)
• DIIS (StateIn &)
• DIIS (const Ref< KeyVal > &) — the DIIS KeyVal constructor recognizes these keywords: n, start, damping_factor, ngroup, and ngroupdiis. Full descriptions are down in Constructor & Destructor Documentation, bestie. 🎀
• 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.
• int extrapolate (const Ref< SCExtrapData > &data, const Ref< SCExtrapError > &error)
• void start_extrapolation ()
• void reinitialize ()
• void print (std::ostream &=ExEnv::out0()) const — override DescribedClass::print.

🧚 Protected Member Functions 🧚

• void init ()

🍓 Protected Attributes 🍓

• int start
• int ndiis
• int iter
• int ngroup
• int ngroupdiis
• double damping_factor
• double * btemp
• double ** bold
• double ** bmat
• Ref< SCExtrapData > dtemp_data
• Ref< SCExtrapError > dtemp_error
• Ref< SCExtrapData > Ldata
• Ref< SCExtrapData > * diism_data
• Ref< SCExtrapError > * diism_error

🌈 Additional Inherited Members 🌈

This heading is here, but this page doesn't list the inherited extras under it. That's the whole vibe of an "additional inherited members" section, iykyk. 🦋

🦋 Detailed Description 🦋

sc::DIIS is the class that provides DIIS extrapolation. 💖

🎀 Constructor & Destructor Documentation 🎀

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

The DIIS KeyVal constructor recognizes the following keywords:

• n — this integer maximum number of data sets to retain. The default is 5.
• start — the DIIS extrapolation will begin on the iteration given by this integer. The default is 1.
• damping_factor — this nonnegative floating point number is used to dampen the DIIS extrapolation. The default is 0.0.
• ngroup — the number of iterations in a DIIS group. DIIS extrapolation is only used for the first ngroupdiis of these iterations. The default is 1. If ngroup is 1 and ngroupdiis is greater than 0, then DIIS will be used on all iterations after and including the start iteration.
• ngroupdiis — the number of DIIS extrapolations to do at the beginning of an iteration group. See the documentation for ngroup.

💀 Member Function Documentation 💀

⭐ void sc::DIIS::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. (yes, that's the author section, bestie 💅)

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and that's the whole page! Cute sign-off time: this is MPQC, Version 2.3.1, dated Sun Oct 4 2020 — slay, bye. 🎀✨