MPQC 2.3.1

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Public Member Functions | Protected Member Functions | Protected Attributes
sc::CLKS Class Reference

This provides a Kohn-Sham implementation for closed-shell systems. More...

`#include <clks.h>`

Inheritance diagram for sc::CLKS:

List of all members.

## Public Member Functions

| CLKS (StateIn &)
| CLKS (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 | density ()
| Returns the SO density.

## Protected Member Functions

void | ao_fock (double accuracy)
double | scf_energy ()
Ref< SCExtrapData > | extrap_data ()
RefSymmSCMatrix | effective_fock ()
| Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT).
void | init_vector ()
void | done_vector ()
void | two_body_deriv (double *)

## Protected Attributes

Ref< DenIntegrator > | integrator_
Ref< DenFunctional > | functional_
RefSymmSCMatrix | vxc_
double | exc_

## Detailed Description

This provides a Kohn-Sham implementation for closed-shell systems.

## Constructor & Destructor Documentation

sc::CLKS::CLKS | ( | 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

RefSymmSCMatrix sc::CLKS::effective_fock | ( |  | ) | `[protected, virtual]`

Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT).

Reimplemented from sc::CLSCF.

void sc::CLKS::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::CLSCF.

int sc::CLKS::value_implemented | ( |  | ) | const`[virtual]`

Information about the availability of values, gradients, and hessians.

Reimplemented from sc::Function.

The documentation for this class was generated from the following file:

- clks.h