man sc_CLKS (Fonctions bibliothèques) - This provides a Kohn-Sham implementation for closed-shell systems.

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:.

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::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.

Author

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