sc::PBEXFunctional(3)

🌸 sc::PBEXFunctional 🌸

MPQC manual page, bestie — yes, the MPQC one. We’re doing the Perdew-Burke-Ernzerhof (PBE) exchange functional and I’m gonna make it make sense without dropping a single crumb. 💅

✨ NAME ✨

sc::PBEXFunctional — implements the Perdew-Burke-Ernzerhof (PBE) exchange functional. That’s the whole name section, short and iconic. 🎀

🦋 SYNOPSIS 🦋

#include <functional.h>

Inherits sc::DenFunctional.

🌟 Public Member Functions 🌟

• PBEXFunctional (const Ref< KeyVal > &) — one of the constructors listed on the page, no extra notes attached.
• PBEXFunctional (StateIn &) — the other constructor listed on the page, also no extra notes attached.
• 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 () — listed as-is, with no extra explanation on the page.
• void point (const PointInputData &, PointOutputData &) — listed as-is, with no extra explanation on the page.

🧚 Protected Member Functions 🧚

• void spin_contrib (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double &dmpw_dg) — listed as-is, no extra description on the page.
• void init_constants () — listed as-is, no extra description on the page.

🍓 Protected Attributes 🍓

• double mu — protected attribute, no extra detail given.
• double kappa — protected attribute, no extra detail given.

🧬 Additional Inherited Members 🧬

The page drops this heading and then moves right along — there are no additional inherited members listed in this text. Not me skipping, bestie: that’s literally the content.

💖 Detailed Description 💖

Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional.

The references, preserved exactly because citation crumbs matter:

• John P. Perdew, Kieron Burke, and Yue Wang, Phys. Rev. B, 54(23), pp. 16533-16539, 1996.
• John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett., 77(18), pp. 3865-3868 1996.

See also the comment and reply discussing the revPBE modification which adjusts the value of kappa:

• Yingkai Zhang and Weitao Yang, Phys. Rev. Lett., 80(4), pp. 890, 1998.
• John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett., 80(4), pp. 891, 1998.

📝 Member Function Documentation 📝

void sc::PBEXFunctional::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.

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Version 2.3.1 · Sun Oct 4 2020 · generated automatically by Doxygen for MPQC from the source code. That’s the footer tea, bestie — mwah 💋✨