sc::UKS Class Reference

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

#include <uks.h>

Inheritance diagram for sc::UKS:

[legend]Collaboration diagram for sc::UKS:

[legend]List of all members.

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_

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Detailed Description

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

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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.

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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::UnrestrictedSCF.

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The documentation for this class was generated from the following file:

• uks.h

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