.TH "sc::DenFunctional" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::DenFunctional \- An abstract base class for density functionals\&.  

.SH SYNOPSIS
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.PP
.PP
\fC#include <functional\&.h>\fP
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Inherits \fBsc::SavableState\fP\&.
.PP
Inherited by \fBsc::Becke88XFunctional\fP, \fBsc::G96XFunctional\fP, \fBsc::LSDACFunctional\fP, \fBsc::LYPCFunctional\fP, \fBsc::mPW91XFunctional\fP, \fBsc::NElFunctional\fP, \fBsc::NewP86CFunctional\fP, \fBsc::P86CFunctional\fP, \fBsc::PBECFunctional\fP, \fBsc::PBEXFunctional\fP, \fBsc::PW86XFunctional\fP, \fBsc::PW91CFunctional\fP, \fBsc::PW91XFunctional\fP, \fBsc::SlaterXFunctional\fP, \fBsc::SumDenFunctional\fP, and \fBsc::XalphaFunctional\fP\&.
.SS "Public Member Functions"

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.RI "\fBDenFunctional\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "\fBDenFunctional\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 "virtual void \fBset_spin_polarized\fP (int i)"
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.RI "virtual void \fBset_compute_potential\fP (int i)"
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.RI "virtual int \fBneed_density_gradient\fP ()"
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.RI "virtual int \fBneed_density_hessian\fP ()"
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.RI "virtual void \fBpoint\fP (const \fBPointInputData\fP &, \fBPointOutputData\fP &)=0"
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.RI "void \fBgradient\fP (const \fBPointInputData\fP &, \fBPointOutputData\fP &, double *gradient, int acenter, \fBGaussianBasisSet\fP *basis, const double *dmat_a, const double *dmat_b, int ncontrib, const int *contrib, int ncontrib_bf, const int *contrib_bf, const double *bs_values, const double *bsg_values, const double *bsh_values)"
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.RI "virtual double \fBa0\fP () const"
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.RI "Returns the fraction of Hartee-Fock exchange to be included\&. "
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.RI "void \fBfd_point\fP (const \fBPointInputData\fP &, \fBPointOutputData\fP &)"
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.RI "int \fBtest\fP (const \fBPointInputData\fP &)"
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.RI "int \fBtest\fP ()"
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.SS "Protected Member Functions"

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.RI "void \fBdo_fd_point\fP (\fBPointInputData\fP &id, double &in, double &out, double lower_bound, double upper_bound)"
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.SS "Protected Attributes"

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.RI "int \fBspin_polarized_\fP"
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.RI "int \fBcompute_potential_\fP"
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.RI "double \fBa0_\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
An abstract base class for density functionals\&. 
.SH "Member Function Documentation"
.PP 
.SS "void sc::DenFunctional::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::SavableState\fP\&.
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Reimplemented in \fBsc::G96XFunctional\fP, \fBsc::mPW91XFunctional\fP, \fBsc::PW91XFunctional\fP, \fBsc::PBEXFunctional\fP, \fBsc::PW86XFunctional\fP, \fBsc::LYPCFunctional\fP, \fBsc::Becke88XFunctional\fP, \fBsc::XalphaFunctional\fP, \fBsc::PZ81LCFunctional\fP, \fBsc::PW92LCFunctional\fP, \fBsc::VWN5LCFunctional\fP, \fBsc::VWN4LCFunctional\fP, \fBsc::VWN3LCFunctional\fP, \fBsc::VWN2LCFunctional\fP, \fBsc::VWN1LCFunctional\fP, \fBsc::VWNLCFunctional\fP, \fBsc::SlaterXFunctional\fP, \fBsc::NewP86CFunctional\fP, \fBsc::P86CFunctional\fP, \fBsc::PW91CFunctional\fP, \fBsc::PBECFunctional\fP, \fBsc::LSDACFunctional\fP, \fBsc::StdDenFunctional\fP, \fBsc::SumDenFunctional\fP, and \fBsc::NElFunctional\fP\&.

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