.TH "sc::SumDenFunctional" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
.ad l
.nh
.SH NAME
sc::SumDenFunctional \- The \fBSumDenFunctional\fP computes energies and densities using the a sum of energy density functions method\&.  

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

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.RI "\fBSumDenFunctional\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "This \fBKeyVal\fP constructor reads the following keywords: "
.ti -1c
.RI "\fBSumDenFunctional\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 "void \fBset_spin_polarized\fP (int)"
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.RI "void \fBset_compute_potential\fP (int)"
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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 \fBprint\fP (std::ostream &=\fBExEnv::out0\fP()) const"
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.RI "Print the object\&. "
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.RI "double \fBa0\fP () const"
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.RI "Override the \fBDenFunctional::a0()\fP member, so that a0's in contributing functionals can be added in as well\&. "
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.SS "Protected Attributes"

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.RI "int \fBn_\fP"
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.RI "\fBRef\fP< \fBDenFunctional\fP > * \fBfuncs_\fP"
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.RI "double * \fBcoefs_\fP"
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.in -1c
.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBSumDenFunctional\fP computes energies and densities using the a sum of energy density functions method\&. 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::SumDenFunctional::SumDenFunctional (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
This \fBKeyVal\fP constructor reads the following keywords: 
.IP "\fB\fCfuncs\fP\fP" 1c
Specifies an array of \fBDenIntegrator\fP objects\&. 
.IP "\fB\fCcoefs\fP\fP" 1c
Specifies the coefficient of each \fBDenIntegrator\fP object\&. 
.IP "\fB\fCa0\fP\fP" 1c
Specifies the coefficient of the Hartree-Fock exchange\&. This is nonzero for hybrid functionals\&. The default is zero\&.
.PP
.PP
.PP
For example, the B3LYP functional can be specified with the following input: 
.PP
.nf

functional<\fBSumDenFunctional\fP>: (
  a0 = 0\&.2
  coefs = [ 0\&.8 0\&.72 0\&.19 0\&.81 ]
  funcs: [
    <\fBSlaterXFunctional\fP>:()
    <\fBBecke88XFunctional\fP>:()
    <\fBVWN1LCFunctional\fP>:( rpa = 1 )
    <\fBLYPCFunctional\fP>:()
  ]
)
.fi
.PP
 
.SH "Member Function Documentation"
.PP 
.SS "void sc::SumDenFunctional::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\&.
.PP
Reimplemented in \fBsc::StdDenFunctional\fP\&.

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