sc::uks(3)
NAME
sc::UKS - This provides a Kohn-Sham implementation for unrestrictedorbital open-shell systems.
SYNOPSIS
#include <uks.h> Inherits sc::UnrestrictedSCF. Public Member Functions UKS (StateIn &) UKS (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 void ao_fock (double accuracy) double scf_energy () Ref< SCExtrapData > extrap_data () void two_body_deriv (double *) void init_vector () void done_vector () Protected Attributes Ref< DenIntegrator > integrator_ Ref< DenFunctional > functional_ RefSymmSCMatrix vaxc_ RefSymmSCMatrix vbxc_ double exc_
Detailed Description
This provides a Kohn-Sham implementation for unrestricted-orbital openshell systems.
Constructor & Destructor Documentation
- sc::UKS::UKS (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::UKS::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::UnrestrictedSCF.
- int sc::UKS::value_implemented () const [virtual]
- Information about the availability of values, gradients, and hessians.
- Reimplemented from sc::Function.
Author
- Generated automatically by Doxygen for MPQC from the source code.