---
name: "sc_PBEXFunctional"
section: "3"
platform: "linux"
package: "libsc-doc"
version: "2.3.1-22"
release: "Debian 12 (Bookworm)"
platforms: ["linux"]
url: "https://new.carta.tech/sc_PBEXFunctional"
---

# sc\_PBEXFunctional(3)

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

## NAME

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

## SYNOPSIS

`#include <functional.h>`

Inherits **sc::DenFunctional**.

### Public Member Functions

**PBEXFunctional** (const **Ref**\< **KeyVal** \> &)\
 **PBEXFunctional** (**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** &)\

### Protected Member Functions

void **spin\_contrib** (const **PointInputData::SpinData** &, double &mpw, double &dmpw\_dr, double &dmpw\_dg)\
 void **init\_constants** ()\

### Protected Attributes

double **mu**\
 double **kappa**\

### Additional Inherited Members

## Detailed Description

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

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

### int sc::PBEXFunctional::need\_density\_gradient ()` [virtual]`

Reimplemented from **sc::DenFunctional**.

### void sc::PBEXFunctional::point (const PointInputData &, PointOutputData &)` [virtual]`

Implements **sc::DenFunctional**.

### 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

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