sc::PBECFunctional(3)

✨ NAME ✨

okay so bestie, this is the MPQC manual page for sc::PBECFunctional(3) — and no cap, sc::PBECFunctional implements the Perdew-Burke-Ernzerhof (PBE) correlation functional. 💅

🦋 SYNOPSIS 🦋

#include <functional.h>

It inherits sc::DenFunctional. 🫶

🌸 Public Member Functions 🌸

• PBECFunctional (const Ref< KeyVal > &)
• PBECFunctional (StateIn &)
• 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 ()
• void point (const PointInputData &, PointOutputData &)
• void set_spin_polarized (int)

🎀 Protected Member Functions 🎀

• void init_constants ()
• double rho_deriv (double rho_a, double rho_b, double mdr, double ec_local, double ec_local_dra)
• double gab_deriv (double rho, double phi, double mdr, double ec_local)

💜 Protected Attributes 💜

• Ref< LSDACFunctional > local_
• double gamma
• double beta

🌈 Additional Inherited Members 🌈

yep, there are additional inherited members too — the original just says Additional Inherited Members and leaves it at that, so no extra deets here. 🫶

🫶 Detailed Description 🫶

Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional. ✨

• 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.

💖 Member Function Documentation 💖

⭐ void sc::PBECFunctional::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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okay that’s the whole page, bestie! 🎀 Version 2.3.1, dated Sun Oct 4 2020, for sc::PBECFunctional(3) — bye byeee! 💖✨