.TH "sc::StdDenFunctional" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
.ad l
.nh
.SH NAME
sc::StdDenFunctional \- The \fBStdDenFunctional\fP class is used to construct the standard density functionals\&.  

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

.in +1c
.ti -1c
.RI "\fBStdDenFunctional\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
.br
.RI "The \fCname\fP keyword is read from the input and is used to initialize the functional\&. "
.ti -1c
.RI "\fBStdDenFunctional\fP (\fBStateIn\fP &)"
.br
.ti -1c
.RI "void \fBsave_data_state\fP (\fBStateOut\fP &)"
.br
.RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. "
.ti -1c
.RI "void \fBprint\fP (std::ostream &=\fBExEnv::out0\fP()) const"
.br
.RI "Print the object\&. "
.in -1c
.SS "Protected Member Functions"

.in +1c
.ti -1c
.RI "void \fBinit_arrays\fP (int n)"
.br
.in -1c
.SS "Protected Attributes"

.in +1c
.ti -1c
.RI "char * \fBname_\fP"
.br
.in -1c
.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBStdDenFunctional\fP class is used to construct the standard density functionals\&. 

The table below lists the functional names and the equivalent functionals in other packages\&. The Name column gives the name as it is given in the input file (this is case sensitive)\&. Functional names with non-alpha-numeric names should be given in double quotes\&. The description column gives the classes used to build up the functional and its coefficient, if it is other than one\&. The G98 column lists the equivalent functional in Gaussian 98 A\&.6\&. The NWChem column lists the equivalent functional in NWChem 3\&.3\&.1\&.
.PP
Name Description G98 NWChem XALPHA \fBXalphaFunctional\fP XALPHA 
.br
 HFS \fBSlaterXFunctional\fP HFS slater HFB \fBBecke88XFunctional\fP HFB becke88 HFG96 \fBG96XFunctional\fP 
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 G96LYP \fBG96XFunctional\fP 
.br
 +\fBLYPCFunctional\fP G96LYP 
.br
 BLYP \fBSlaterXFunctional\fP 
.br
 +\fBBecke88XFunctional\fP 
.br
 +\fBLYPCFunctional\fP BLYP 
.br
 SVWN1 \fBSlaterXFunctional\fP +\fBVWN1LCFunctional\fP slater vwn_1 SVWN1RPA\fBSlaterXFunctional\fP +VWN1LCFunctional(1) slater vwn_1_rpa SVWN2 \fBSlaterXFunctional\fP +\fBVWN2LCFunctional\fP slater vwn_2 SVWN3 \fBSlaterXFunctional\fP +\fBVWN2LCFunctional\fP slater vwn_3 SVWN4 \fBSlaterXFunctional\fP +\fBVWN4LCFunctional\fP slater vwn_4 SVWN5 \fBSlaterXFunctional\fP +\fBVWN5LCFunctional\fP SVWN5 slater vwn_5 SPZ81 \fBSlaterXFunctional\fP +\fBPZ81LCFunctional\fP SPL 
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 SPW92 \fBSlaterXFunctional\fP +\fBPW92LCFunctional\fP slater pw91lda BP86 \fBSlaterXFunctional\fP +\fBBecke88XFunctional\fP +\fBP86CFunctional\fP +\fBPZ81LCFunctional\fP becke88 perdue86 B3LYP 0\&.2 HF-Exchange
.IP "\(bu" 2
0\&.8 \fBSlaterXFunctional\fP
.IP "\(bu" 2
0\&.72 \fBBecke88XFunctional\fP
.IP "\(bu" 2
0\&.19 VWN1LCFunctional(1)
.IP "\(bu" 2
0\&.81 \fBLYPCFunctional\fP 
.PP
B3LYP b3lyp B3PW91 0\&.2 HF-Exchange
.IP "\(bu" 2
0\&.8 \fBSlaterXFunctional\fP
.IP "\(bu" 2
0\&.72 \fBBecke88XFunctional\fP
.IP "\(bu" 2
0\&.19 \fBPW91CFunctional\fP
.IP "\(bu" 2
0\&.81 \fBPW92LCFunctional\fP 
.PP
B3PW91 
.br
 B3P86 0\&.2 HF-Exchange
.IP "\(bu" 2
0\&.8 \fBSlaterXFunctional\fP
.IP "\(bu" 2
0\&.72 \fBBecke88XFunctional\fP
.IP "\(bu" 2
0\&.19 \fBP86CFunctional\fP
.IP "\(bu" 2
0\&.81 \fBVWN1LCFunctional\fP (1)
.PP

.br
 PBE \fBPBEXFunctional\fP +\fBPBECFunctional\fP xpbe96 cpbe96 PW91 \fBPW91XFunctional\fP +\fBPW91CFunctional\fP 
.br
 mPW(PW91)PW91 mPW91XFunctional(PW91) +\fBPW91CFunctional\fP PW91PW91
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 mPWPW91 mPW91XFunctional(mPW91) +\fBPW91CFunctional\fP 
.br
 mPW1PW910\&.16 HF-Exchange
.IP "\(bu" 2
0\&.84 mPW91XFunctional(mPW91) +\fBPW91CFunctional\fP 
.PP

.br
.PP

.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::StdDenFunctional::StdDenFunctional (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
The \fCname\fP keyword is read from the input and is used to initialize the functional\&. See the general \fBStdDenFunctional\fP description for a list of valid values for \fCname\fP\&. 
.SH "Member Function Documentation"
.PP 
.SS "void sc::StdDenFunctional::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\&. 
.PP
Reimplemented from \fBsc::SumDenFunctional\fP\&.

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