MPQC 2.3.1
|
This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems. More...
#include <hsosks.h>
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_ |
This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems.
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.