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Man Pages


Manual Reference Pages  -  SC_UKS (3)

NAME

sc::UKS - This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems.

CONTENTS

Synopsis

SYNOPSIS

#include <uks.h>

Inherits sc::UnrestrictedSCF.

    Public Member Functions

    UKS (StateIn &)    
UKS (const Ref< KeyVal > &)
This KeyVal constructor reads the following keywords:     void save_data_state (StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.     void print (std::ostream &o=ExEnv::out0()) const
Print information about the object.     void two_body_energy (double &ec, double &ex)    
int value_implemented () const
Information about the availability of values, gradients, and hessians.     int gradient_implemented () const

    Protected Member Functions

    void ao_fock (double accuracy)    
double scf_energy ()    
Ref< SCExtrapData > extrap_data ()    
void two_body_deriv (double *)    
void init_vector ()    
void done_vector ()

    Protected Attributes

    Ref< DenIntegrator > integrator_    
Ref< DenFunctional > functional_    
RefSymmSCMatrix vaxc_    
RefSymmSCMatrix vbxc_    
double exc_

    Additional Inherited Members

Detailed Description

This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems.

Constructor & Destructor Documentation

sc::UKS::UKS (const Ref< KeyVal > &)

This KeyVal constructor reads the following keywords:
integrator Specifies the DenIntegrator that will be used to integrate the density functional. The default is RadialAngularIntegrator.
functional Specifies the DenFunctional that will be used to compute the exchange/correlation contribution. This is no default.

Member Function Documentation

void sc::UKS::save_data_state (StateOut &) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::MolecularEnergy.

int sc::UKS::value_implemented () const [virtual]

Information about the availability of values, gradients, and hessians.

Reimplemented from sc::Function.

Author

Generated automatically by Doxygen for MPQC from the source code.

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Version 2.3.1 SC::UKS (3) Sun Apr 3 2016

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