sc_CLKS (3) - Linux Man Pages

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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