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.

Author

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