| sc::LYPCFunctional(3) | MPQC | sc::LYPCFunctional(3) |
sc::LYPCFunctional - Implements the Lee, Yang, and Parr functional.
#include <functional.h>
Inherits sc::DenFunctional.
LYPCFunctional (const Ref< KeyVal >
&)
LYPCFunctional (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. int
need_density_gradient ()
void point (const PointInputData &, PointOutputData
&)
void init_constants ()
double a_
double b_
double c_
double d_
Implements the Lee, Yang, and Parr functional.
B. Miehlich, A. Savin, H. Stoll and H. Preuss, Chem. Phys. Lett., 157(3), pp. 200-206, 1989.
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37(2), pp 785-789, 1988.
Reimplemented from sc::DenFunctional.
Implements sc::DenFunctional.
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.
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| Fri Dec 2 2022 | Version 2.3.1 |