.TH "sc::PBEXFunctional" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
.ad l
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.SH NAME
sc::PBEXFunctional \- Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional\&.  

.SH SYNOPSIS
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.PP
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\fC#include <functional\&.h>\fP
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Inherits \fBsc::DenFunctional\fP\&.
.SS "Public Member Functions"

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.RI "\fBPBEXFunctional\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "\fBPBEXFunctional\fP (\fBStateIn\fP &)"
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.RI "void \fBsave_data_state\fP (\fBStateOut\fP &)"
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.RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. "
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.RI "int \fBneed_density_gradient\fP ()"
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.RI "void \fBpoint\fP (const \fBPointInputData\fP &, \fBPointOutputData\fP &)"
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.SS "Protected Member Functions"

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.RI "void \fBspin_contrib\fP (const \fBPointInputData::SpinData\fP &, double &mpw, double &dmpw_dr, double &dmpw_dg)"
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.RI "void \fBinit_constants\fP ()"
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.SS "Protected Attributes"

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.RI "double \fBmu\fP"
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.RI "double \fBkappa\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
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\&.
.PP
John P\&. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys\&. Rev\&. Lett\&., 77(18), pp\&. 3865-3868 1996\&.
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See also the comment and reply discussing the revPBE modification which adjusts the value of kappa:
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Yingkai Zhang and Weitao Yang, Phys\&. Rev\&. Lett\&., 80(4), pp\&. 890, 1998\&.
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John P\&. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys\&. Rev\&. Lett\&., 80(4), pp\&. 891, 1998\&. 
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.SH "Member Function Documentation"
.PP 
.SS "void sc::PBEXFunctional::save_data_state (\fBStateOut\fP &)\fC [virtual]\fP"

.PP
Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. This must be implemented by the derived class if the class has data\&. 
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Reimplemented from \fBsc::DenFunctional\fP\&.

.SH "Author"
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Generated automatically by Doxygen for MPQC from the source code\&.