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:

sc::UnrestrictedSCF sc::SCF sc::OneBodyWavefunction sc::Wavefunction sc::MolecularEnergy sc::Function sc::SavableState sc::Compute sc::DescribedClass sc::RefCount sc::Identity 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< SCExtrapDataextrap_data ()
void two_body_deriv (double *)
void init_vector ()
void done_vector ()

Protected Attributes

Ref< DenIntegratorintegrator_
Ref< DenFunctionalfunctional_
RefSymmSCMatrix vaxc_
RefSymmSCMatrix vbxc_
double exc_

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::UnrestrictedSCF.

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

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

Reimplemented from sc::Function.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:52 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.