.TH "sc::mPW91XFunctional" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::mPW91XFunctional \- Implements a modified 1991 Perdew-Wang exchange functional\&.  

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

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.RI "enum \fBFunc\fP { \fBB88\fP, \fBPW91\fP, \fBmPW91\fP }"
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.SS "Public Member Functions"

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.RI "\fBmPW91XFunctional\fP ()"
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.RI "Construct an mPW exchange functional\&. "
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.RI "\fBmPW91XFunctional\fP (Func variant)"
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.RI "Construct an mPW form exchange functional using the given functional variant\&. "
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.RI "\fBmPW91XFunctional\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "Construct an mPW form exchange functional\&. "
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.RI "\fBmPW91XFunctional\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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.RI "void \fBinit_constants\fP (Func)"
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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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.SS "Protected Attributes"

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.RI "double \fBb\fP"
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.RI "double \fBbeta\fP"
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.RI "double \fBc\fP"
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.RI "double \fBd\fP"
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.RI "double \fBa_x\fP"
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.RI "double \fBx_d_coef\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
Implements a modified 1991 Perdew-Wang exchange functional\&. 

C\&. Adamo and V\&. Barone, J\&. Chem\&. Phys\&., 108(2), pp\&. 664-674, 1998\&. 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::mPW91XFunctional::mPW91XFunctional (Func variant)"

.PP
Construct an mPW form exchange functional using the given functional variant\&. The variant can be B88, PW91, or mPW91\&. 
.SS "sc::mPW91XFunctional::mPW91XFunctional (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
Construct an mPW form exchange functional\&. The following keywords are recognized: 
.IP "\fB\fCconstants\fP\fP" 1c
This can be B88 to give the Becke88 exchange functional; PW91, to give results similar to the PW91 exchange functional; or mPW91, to give the new functional developed by Adamo and Barone\&.
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.IP "\fB\fCb\fP\fP" 1c
.IP "\fB\fCbeta\fP\fP" 1c
.IP "\fB\fCc\fP\fP" 1c
.IP "\fB\fCd\fP\fP" 1c
.IP "\fB\fCx_d_coef\fP\fP" 1c
The coefficient of $x^d$, where $x$ is the reduced gradient\&. 
.PP

.SH "Member Function Documentation"
.PP 
.SS "void sc::mPW91XFunctional::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::DenFunctional\fP\&.

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