NAME
sc::HSOSKS -
This provides a Kohn-Sham implementation for restricted-orbital high-
spin open-shell systems.
SYNOPSIS
#include <hsosks.h>
Inherits sc::HSOSSCF.
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: .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::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.
Author
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