sc::PW91XFunctional(3)

📦
version 2.3.1 · 5 versions
, in ubuntu jammy

💅 sc::PW91XFunctional 💅

okay bestie, welcome to the MPQC manual — this page is literally about sc::PW91XFunctional, and we're gonna get you comfy with it. no cap. ✨

🌸 NAME 🌸

The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional.

✨ SYNOPSIS ✨

#include <functional.h>

Inherits sc::DenFunctional.

💖 Public Member Functions 💖

  • PW91XFunctional (const Ref< KeyVal > &) — constructor. the page gives the signature but no extra one-liner.
  • PW91XFunctional (StateIn &) — constructor. again, signature only on this page.
  • 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 need_density_gradient () — signature only on this page.
  • void point (const PointInputData &, PointOutputData &) — signature only on this page.

🛡️ Protected Member Functions 🛡️

  • void spin_contrib (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double &dmpw_dg)
  • void init_constants ()

🎀 Protected Attributes 🎀

  • double a
  • double b
  • double c
  • double d
  • double a_x

🧬 Additional Inherited Members 🧬

This heading is here, but the page doesn't list anything else under it.

💖 Detailed Description 💖

okay so the actual tea: The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional.

citations, bestie:

  • 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::PW91XFunctional::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::DenFunctional.

👑 Author 👑

Generated automatically by Doxygen for MPQC from the source code.

okay bye bestie 💖 — this page comes from the MPQC docs: Version 2.3.1, dated Sun Oct 4 2020, and you're on sc::PW91XFunctional(3). 🫶

📦 where this page comes from