sc::BeckeIntegrationWeight(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

✨ NAME ✨

okay so bestie, this is the sc::BeckeIntegrationWeight(3) page from the MPQC manual, and it's lowkey all about sc::BeckeIntegrationWeight. The vibe? Implements Becke's integration weight scheme. Periodt. 💅

🎀 SYNOPSIS 🎀

#include <integrator.h>

Inherits sc::IntegrationWeight.

💖 Public Member Functions 💖

  • BeckeIntegrationWeight (const Ref< KeyVal > &) — constructor signature, exactly as the page lists it. No extra description here, so no invented lore, bestie.
  • BeckeIntegrationWeight (StateIn &) — another constructor signature; again, the page doesn't add a description for this one.
  • 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 init (const Ref< Molecule > &, double tolerance) — Initialize the integration weight object. slay. ✨
  • void done () — Called when finished with the integration weight object.
  • double w (int center, SCVector3 &point, double *grad_w=0) — Computes the weight for a given center at a given point in space.

🦋 Additional Inherited Members 🦋

this heading is here, but no extra inherited members are listed under it on this page — it's giving “heading only” energy. 🍓

🌈 Detailed Description 🌈

Implements Becke's integration weight scheme. That's it. That's the detailed description. No cap. 💅

💅 Member Function Documentation 💅

🫶 void sc::BeckeIntegrationWeight::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::IntegrationWeight.

🫶 double sc::BeckeIntegrationWeight::w (int center, SCVector3 & point, double * grad_w = 0) [virtual]

Computes the weight for a given center at a given point in space. Derivatives of the weigth with respect to nuclear coordinates are optionally returned in grad_w. (Yes, the page says “weigth” — we're keeping the detail. 🙈)

This must be called after init, but before done. It must also be thread-safe. no cap.

Implements sc::IntegrationWeight.

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code. periodt.

okay bye bestie 💖 — this page is Version 2.3.1, dated Sun Oct 4 2020, and it's the sc::BeckeIntegrationWeight(3) page. fr fr, that's the whole thing. 🌸

📦 where this page comes from