sc::PW86XFunctional
Implements the Perdew-Wang 1986 (PW86) Exchange functional.
- Provided by: libsc-doc (Version: 2.3.1-21)
- Source: mpqc
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SYNOPSIS
#include <functional.h>
Inherits sc::DenFunctional.
Public Member Functions
PW86XFunctional (const Ref< KeyVal >
&)
PW86XFunctional (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
&)
Protected Member Functions
void init_constants ()
Protected Attributes
double a_
double b_
double c_
double m_
Detailed Description
Implements the Perdew-Wang 1986 (PW86) Exchange functional.
J. P. Perdew and Y. Wang, Phys. Rev. B, 33(12), pp 8800-8802, 1986.
Member Function Documentation
void sc::PW86XFunctional::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.
Author
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