This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems. More...

#include <hsosks.h>

Inheritance diagram for sc::HSOSKS:

Public Member Functions
	HSOSKS (StateIn &)
	HSOSKS (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
RefSymmSCMatrix	cl_vxc ()
RefSymmSCMatrix	op_vxc ()
void	ao_fock (double accuracy)
double	scf_energy ()
Ref< SCExtrapData >	extrap_data ()
RefSymmSCMatrix	effective_fock ()
	Returns effective Fock matrix in MO basis (including XC contribution for KS DFT).
void	init_vector ()
void	done_vector ()
void	two_body_deriv (double *)
RefSymmSCMatrix	lagrangian ()
Protected Attributes
Ref< DenIntegrator >	integrator_
Ref< DenFunctional >	functional_
RefSymmSCMatrix	vxc_a_
RefSymmSCMatrix	vxc_b_
double	exc_

Detailed Description

This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems.

Constructor & Destructor Documentation

sc::HSOSKS::HSOSKS ( 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.

RefSymmSCMatrix sc::HSOSKS::effective_fock ( ) [protected, virtual]

Returns effective Fock matrix in MO basis (including XC contribution for KS DFT).

Reimplemented from sc::HSOSSCF.

void sc::HSOSKS::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::HSOSSCF.

int sc::HSOSKS::value_implemented ( ) const [virtual]

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

Reimplemented from sc::Function.

The documentation for this class was generated from the following file: