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¶

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.

void sc::UKS::ao_fock (double accuracy) [protected], [virtual]¶

Implements sc::SCF.

void sc::UKS::done_vector () [protected], [virtual]¶

Implements sc::SCF.

Ref< SCExtrapData > sc::UKS::extrap_data () [protected], [virtual]¶

Implements sc::SCF.

int sc::UKS::gradient_implemented () const [virtual]¶

Reimplemented from sc::Function.

void sc::UKS::init_vector () [protected], [virtual]¶

Implements sc::SCF.

void sc::UKS::print (std::ostream & = ExEnv::out0()) const [virtual]¶

Print information about the object.

Reimplemented from sc::MolecularEnergy.

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.

double sc::UKS::scf_energy () [protected], [virtual]¶

Implements sc::SCF.

void sc::UKS::two_body_deriv (double *) [protected], [virtual]¶

Implements sc::SCF.

void sc::UKS::two_body_energy (double & ec, double & ex) [virtual]¶

Reimplemented from sc::SCF.

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

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

Reimplemented from sc::Function.