sc::IntegrationWeight(3)

okay bestie, this is sc::IntegrationWeight(3) from the MPQC manual, and it's giving abstract-base-class royalty 👑✨

💖 NAME 💖

sc::IntegrationWeight — an abstract base class for computing grid weights. That's the whole vibe: it's the blueprint parent class, not the one doing the actual weight math.

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🌸 SYNOPSIS 🌸

#include <integrator.h>

Inherits sc::SavableState.

Inherited by sc::BeckeIntegrationWeight.

🎀 Public Member Functions 🎀

• IntegrationWeight (const Ref< KeyVal > &) — constructor that takes a const Ref< KeyVal > &. No extra description on the page, just the signature doing its thing.
• IntegrationWeight (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 test (int icenter, SCVector3 &point) — a test function taking an int icenter and an SCVector3 &point.
• void test () — the no-argument test function.
• virtual void init (const Ref< Molecule > &, double tolerance) — initialize the integration weight object.
• virtual void done () — called when finished with the integration weight object.
• virtual double w (int center, SCVector3 &point, double *grad_w=0)=0 — computes the weight for a given center at a given point in space.

🦋 Protected Member Functions 🦋

• void fd_w (int icenter, SCVector3 &point, double *fd_grad_w) — protected member function, listed with this exact signature. The page gives it no extra description, so we're not inventing one 💅

🌈 Protected Attributes 🌈

• Ref< Molecule > mol_ — protected attribute.
• double tol_ — protected attribute.

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✨ Additional Inherited Members ✨

The original page leaves this heading empty — no extra inherited members are listed under it here. That's the whole section, bestie 🫶

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💜 Detailed Description 💜

An abstract base class for computing grid weights.

Yep, same energy as the NAME line: it's the abstract base class blueprint for grid-weight computation. Not the final boss weight object itself. Periodt.

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🔥 Member Function Documentation 🔥

void sc::IntegrationWeight::save_data_state (StateOut &) [virtual]

Saves 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.

Reimplemented in sc::BeckeIntegrationWeight.

virtual double sc::IntegrationWeight::w (int center, SCVector3 & point, double * grad_w = 0) [pure 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.

This must be called after init, but before done.

It must also be thread-safe. No cap, that part matters 😭🔥

Implemented in sc::BeckeIntegrationWeight.

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📝 AUTHOR 📝

Generated automatically by Doxygen for MPQC from the source code. So not a human author — just Doxygen doing its lil automatic thing 🎀

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MPQC · Version 2.3.1 · Sun Oct 4 2020 · sc::IntegrationWeight(3) — okay that's the page, bye bestie 💅✨🫶