.TH "sc::CLKS" 3 "Fri Dec 2 2022" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::CLKS \- This provides a Kohn-Sham implementation for closed-shell systems\&.  

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

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.RI "\fBCLKS\fP (\fBStateIn\fP &)"
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.RI "\fBCLKS\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "This \fBKeyVal\fP constructor reads the following keywords: "
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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 \fBprint\fP (std::ostream &o=\fBExEnv::out0\fP()) const"
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.RI "Print information about the object\&. "
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.RI "void \fBtwo_body_energy\fP (double &ec, double &ex)"
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.RI "int \fBvalue_implemented\fP () const"
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.RI "Information about the availability of values, gradients, and hessians\&. "
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.RI "int \fBgradient_implemented\fP () const"
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.RI "\fBRefSymmSCMatrix\fP \fBdensity\fP ()"
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.RI "Returns the \fBSO\fP density\&. "
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.SS "Protected Member Functions"

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.RI "void \fBao_fock\fP (double accuracy)"
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.RI "double \fBscf_energy\fP ()"
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.RI "\fBRef\fP< \fBSCExtrapData\fP > \fBextrap_data\fP ()"
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.RI "\fBRefSymmSCMatrix\fP \fBeffective_fock\fP ()"
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.RI "void \fBinit_vector\fP ()"
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.RI "void \fBdone_vector\fP ()"
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.RI "void \fBtwo_body_deriv\fP (double *)"
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.SS "Protected Attributes"

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.RI "\fBRef\fP< \fBDenIntegrator\fP > \fBintegrator_\fP"
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.RI "\fBRef\fP< \fBDenFunctional\fP > \fBfunctional_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBvxc_\fP"
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.RI "double \fBexc_\fP"
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.in -1c
.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
This provides a Kohn-Sham implementation for closed-shell systems\&. 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::CLKS::CLKS (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
This \fBKeyVal\fP constructor reads the following keywords: 
.IP "\fB\fCintegrator\fP\fP" 1c
Specifies the \fBDenIntegrator\fP that will be used to integrate the density functional\&. The default is \fBRadialAngularIntegrator\fP\&.
.PP
.IP "\fB\fCfunctional\fP\fP" 1c
Specifies the \fBDenFunctional\fP that will be used to compute the exchange/correlation contribution\&. This is no default\&.
.PP
.PP

.SH "Member Function Documentation"
.PP 
.SS "void sc::CLKS::ao_fock (double accuracy)\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "\fBRefSymmSCMatrix\fP sc::CLKS::density ()\fC [virtual]\fP"

.PP
Returns the \fBSO\fP density\&. 
.PP
Implements \fBsc::Wavefunction\fP\&.
.SS "void sc::CLKS::done_vector ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "\fBRefSymmSCMatrix\fP sc::CLKS::effective_fock ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "\fBRef\fP< \fBSCExtrapData\fP > sc::CLKS::extrap_data ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "int sc::CLKS::gradient_implemented () const\fC [virtual]\fP"

.PP
Reimplemented from \fBsc::Function\fP\&.
.SS "void sc::CLKS::init_vector ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "void sc::CLKS::print (std::ostream & = \fC\fBExEnv::out0\fP()\fP) const\fC [virtual]\fP"

.PP
Print information about the object\&. 
.PP
Reimplemented from \fBsc::MolecularEnergy\fP\&.
.SS "void sc::CLKS::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::MolecularEnergy\fP\&.
.SS "double sc::CLKS::scf_energy ()\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "void sc::CLKS::two_body_deriv (double *)\fC [protected]\fP, \fC [virtual]\fP"

.PP
Implements \fBsc::SCF\fP\&.
.SS "void sc::CLKS::two_body_energy (double & ec, double & ex)\fC [virtual]\fP"

.PP
Reimplemented from \fBsc::SCF\fP\&.
.SS "int sc::CLKS::value_implemented () const\fC [virtual]\fP"

.PP
Information about the availability of values, gradients, and hessians\&. 
.PP
Reimplemented from \fBsc::Function\fP\&.

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