NAME
sc::CLKS -
This provides a Kohn-Sham implementation for closed-shell systems.
SYNOPSIS
#include <clks.h>
Inherits sc::CLSCF.
Public Member Functions
CLKS (StateIn &)
CLKS (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
RefSymmSCMatrix density ()
Returns the SO density.
Protected Member Functions
void ao_fock (double accuracy)
double scf_energy ()
Ref< SCExtrapData > extrap_data ()
RefSymmSCMatrix effective_fock ()
Returns closed-shell Fock matrix in MO basis (including XC
contribution for KS DFT).
void init_vector ()
void done_vector ()
void two_body_deriv (double *)
Protected Attributes
Ref< DenIntegrator > integrator_
Ref< DenFunctional > functional_
RefSymmSCMatrix vxc_
double exc_
Detailed Description
This provides a Kohn-Sham implementation for closed-shell systems.
Constructor & Destructor Documentation
sc::CLKS::CLKS (const Ref< KeyVal > &)
This KeyVal constructor reads the following keywords: .IP "integrator"
1c 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
RefSymmSCMatrix sc::CLKS::effective_fock () [protected, virtual]
Returns closed-shell Fock matrix in MO basis (including XC contribution
for KS DFT).
Reimplemented from sc::CLSCF.
void sc::CLKS::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::CLSCF.
int sc::CLKS::value_implemented () const [virtual]
Information about the availability of values, gradients, and hessians.
Reimplemented from sc::Function.
Author
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