sc_SumDenFunctional3

sc::SumDenFunctional::SumDenFunctional (const Ref< KeyVal > &)

This KeyVal constructor reads the following keywords:

funcs

Specifies an array of DenIntegrator objects.

coefs

Specifies the coefficient of each DenIntegrator object.

a0

Specifies the coefficient of the Hartree-Fock exchange. This is nonzero for hybrid functionals. The default is zero.

For example, the B3LYP functional can be specified with the following input:

functional<SumDenFunctional>: (
  a0 = 0.2
  coefs = [ 0.8 0.72 0.19 0.81 ]
  funcs: [
    <SlaterXFunctional>:()
    <Becke88XFunctional>:()
    <VWN1LCFunctional>:( rpa = 1 )
    <LYPCFunctional>:()
  ]
)

double sc::SumDenFunctional::a0 () const [virtual]

Override the DenFunctional::a0() member, so that a0's in contributing functionals can be added in as well.

Reimplemented from sc::DenFunctional.

int sc::SumDenFunctional::need_density_gradient () [virtual]

Reimplemented from sc::DenFunctional.

void sc::SumDenFunctional::point (const PointInputData &, PointOutputData &) [virtual]

Implements sc::DenFunctional.

void sc::SumDenFunctional::print (std::ostream & = ExEnv::out0()) const [virtual]

Print the object.

Reimplemented from sc::DescribedClass.

Reimplemented in sc::StdDenFunctional.

void sc::SumDenFunctional::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::DenFunctional.

Reimplemented in sc::StdDenFunctional.

void sc::SumDenFunctional::set_compute_potential (int) [virtual]

Reimplemented from sc::DenFunctional.

void sc::SumDenFunctional::set_spin_polarized (int) [virtual]

Reimplemented from sc::DenFunctional.