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sc::UKS(3)                           MPQC                           sc::UKS(3)


NAME

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


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.

Version 2.3.1                   Fri Feb 19 2016                     sc::UKS(3)

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