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| sc::HSOSKS(3) | MPQC | sc::HSOSKS(3) |
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 ()
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_
Additional Inherited Members
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.
Member Function Documentation
void sc::HSOSKS::ao_fock (double accuracy) [protected], [virtual]
Implements sc::SCF.void sc::HSOSKS::done_vector () [protected], [virtual]
Implements sc::SCF.RefSymmSCMatrix sc::HSOSKS::effective_fock () [protected], [virtual]
Implements sc::SCF.Ref< SCExtrapData > sc::HSOSKS::extrap_data () [protected], [virtual]
Implements sc::SCF.int sc::HSOSKS::gradient_implemented () const [virtual]
Reimplemented from sc::Function.void sc::HSOSKS::init_vector () [protected], [virtual]
Implements sc::SCF.RefSymmSCMatrix sc::HSOSKS::lagrangian () [protected], [virtual]
Implements sc::SCF.void sc::HSOSKS::print (std::ostream & = ExEnv::out0()) const [virtual]
Print information about the object.Reimplemented from sc::MolecularEnergy.
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::MolecularEnergy.
double sc::HSOSKS::scf_energy () [protected], [virtual]
Implements sc::SCF.void sc::HSOSKS::two_body_deriv (double *) [protected], [virtual]
Implements sc::SCF.void sc::HSOSKS::two_body_energy (double & ec, double & ex) [virtual]
Reimplemented from sc::SCF.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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