sc::SumDenFunctional(3) | MPQC | 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_
Additional Inherited Members¶
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¶
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.
Author¶
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Fri Dec 2 2022 | Version 2.3.1 |