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

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

#include <uks.h>

Inherits sc::UnrestrictedSCF.


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


void ao_fock (double accuracy)
double scf_energy ()
Ref< SCExtrapData > extrap_data ()
void two_body_deriv (double *)
void init_vector ()
void done_vector ()


Ref< DenIntegrator > integrator_
Ref< DenFunctional > functional_
RefSymmSCMatrix vaxc_
RefSymmSCMatrix vbxc_
double exc_

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

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.

Implements sc::SCF.

Implements sc::SCF.

Implements sc::SCF.

Reimplemented from sc::Function.

Implements sc::SCF.

Print information about the object.

Reimplemented from sc::MolecularEnergy.

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.

Implements sc::SCF.

Implements sc::SCF.

Reimplemented from sc::SCF.

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

Reimplemented from sc::Function.

Generated automatically by Doxygen for MPQC from the source code.
Tue Jun 7 2022 Version 2.3.1

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