| sc::HSOSKS(3) | MPQC | sc::HSOSKS(3) |
sc::HSOSKS - This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems.
#include <hsosks.h>
Inherits sc::HSOSSCF.
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
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 ()
Ref< DenIntegrator > integrator_
Ref< DenFunctional > functional_
RefSymmSCMatrix vxc_a_
RefSymmSCMatrix vxc_b_
double exc_
This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems.
This KeyVal constructor reads the following keywords:
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Implements sc::SCF.
Reimplemented from sc::Function.
Implements sc::SCF.
Implements sc::SCF.
Print information about the object.
Reimplemented from sc::MolecularEnergy.
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.
Implements sc::SCF.
Implements sc::SCF.
Reimplemented from sc::SCF.
Information about the availability of values, gradients, and hessians.
Reimplemented from sc::Function.
Generated automatically by Doxygen for MPQC from the source code.
| Fri Dec 2 2022 | Version 2.3.1 |