sc::PW91CFunctional(3)

💖 NAME 💖

sc::PW91CFunctional — okay so this is the MPQC manual page for the Perdew-Wang 1991 correlation functional. She computes energies and densities using the designated local correlation functional. Periodt. ✨

✨ SYNOPSIS ✨

#include <functional.h>

Inherits sc::DenFunctional.

🌸 Public Member Functions 🌸

• PW91CFunctional (const Ref< KeyVal > &) — constructor signature, exactly as listed. no cap.
• PW91CFunctional (StateIn &) — the other constructor signature, also exactly as listed. 🫶
• void save_data_state (StateOut &) — saves the base classes and members; more tea below. 🍵
• int need_density_gradient () — signature only on this page, bestie.
• void point (const PointInputData &, PointOutputData &) — signature only on this page.
• void set_spin_polarized (int) — signature only on this page.

🎀 Protected Member Functions 🎀

• void init_constants () — protected, bestie. 💅
• double limit_df_drhoa (double rhoa, double gamma, double ec, double decdrhoa) — protected signature, exactly as listed. ✨

🦋 Protected Attributes 🦋

These are the protected attributes, literally the full list:

• Ref< LSDACFunctional > local_
• double a
• double b
• double c
• double d
• double alpha
• double c_c0
• double c_x
• double nu

🌈 Additional Inherited Members 🌈

The page includes this heading — inherited-member business lives here, but no extra list is shown on this page. 🫶

👑 DETAILED DESCRIPTION 👑

Okay so the Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional. That’s the main character energy. 👑

Citations, preserved exactly:

• J. P. Perdew, Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids held in Gaussig (Germany), March 11-15, 1991, P. Ziesche and H. Eschrig, eds., pp. 11-20.
• J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, and D. J. Singh, Phys. Rev. B, 46, 6671, 1992.

💜 Member Function Documentation 💜

💾 void sc::PW91CFunctional::save_data_state (StateOut &) [virtual]

This one saves the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. If the class has data, the derived class must implement this — no skipping, bestie. 💅

This must be implemented by the derived class if the class has data.

Reimplemented from sc::DenFunctional.

📜 AUTHOR 📜

Generated automatically by Doxygen for MPQC from the source code.

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Source/version vibe check: Version 2.3.1, Sun Oct 4 2020 — that’s the footer, bestie. Mwah 💋