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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			Mon Jul	3 2017			    sc::UKS(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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