#include <functional.h>
Inheritance diagram for sc::SumDenFunctional:
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_ |
This KeyVal constructor reads the following keywords:.
funcs
coefs
a0
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.
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.