Public Member Functions

SumDenFunctional (const Ref< KeyVal > &)
This KeyVal constructor reads the following keywords: SumDenFunctional (StateIn &)
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 set_spin_polarized (int)
void set_compute_potential (int)
int need_density_gradient ()
void point (const PointInputData &, PointOutputData &)
void print (std::ostream &=ExEnv::out0()) const
Print the object. double a0 () const
Override the DenFunctional::a0() member, so that a0's in contributing functionals can be added in as well.

Protected Attributes

int n_
Ref< DenFunctional > * funcs_
double * coefs_

Additional Inherited Members

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>:()


  ]
)

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.