.TH "sc::HSOSKS" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::HSOSKS \- This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems\&.  

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

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.RI "\fBHSOSKS\fP (\fBStateIn\fP &)"
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.RI "\fBHSOSKS\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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.SS "Protected Member Functions"

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.RI "\fBRefSymmSCMatrix\fP \fBcl_vxc\fP ()"
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.RI "\fBRefSymmSCMatrix\fP \fBop_vxc\fP ()"
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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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.RI "\fBRefSymmSCMatrix\fP \fBlagrangian\fP ()"
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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_a_\fP"
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.RI "\fBRefSymmSCMatrix\fP \fBvxc_b_\fP"
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.RI "double \fBexc_\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems\&. 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::HSOSKS::HSOSKS (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\&.
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.IP "\fB\fCfunctional\fP\fP" 1c
Specifies the \fBDenFunctional\fP that will be used to compute the exchange/correlation contribution\&. This is no default\&.
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.PP

.SH "Member Function Documentation"
.PP 
.SS "void sc::HSOSKS::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\&.

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