sc::sumdenfunctional(3)
NAME
sc::SumDenFunctional - The SumDenFunctional computes energies and
densities using the a sum of energy density functions method.
SYNOPSIS
#include <functional.h> Inherits sc::DenFunctional. Inherited by sc::StdDenFunctional. 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_
Detailed Description
The SumDenFunctional computes energies and densities using the a sum of
energy density functions method.
Constructor & Destructor Documentation
- 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>:()])
Member Function Documentation
- 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.
- 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.
Author
- Generated automatically by Doxygen for MPQC from the source code.