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sc::PBECFunctional Class ReferenceImplements the Perdew-Burke-Ernzerhof (PBE) correlation functional.
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#include <functional.h>
Inheritance diagram for sc::PBECFunctional:
[legend]Collaboration diagram for sc::PBECFunctional:
[legend]List of all members.
Public Methods |
| PBECFunctional () |
| PBECFunctional (const Ref< KeyVal > &) |
| PBECFunctional (StateIn &) |
| ~PBECFunctional () |
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. More...
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int | need_density_gradient () |
void | point (const PointInputData &, PointOutputData &) |
void | set_spin_polarized (int) |
Protected Methods |
void | init_constants () |
double | rho_deriv (double rho_a, double rho_b, double mdr, double ec_local, double ec_local_dra) |
double | gab_deriv (double rho, double phi, double mdr, double ec_local) |
Protected Attributes |
Ref< LSDACFunctional > | local_ |
double | gamma |
double | beta |
Detailed Description
Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.
John P. Perdew, Kieron Burke, and Yue Wang, Phys. Rev. B, 54(23), pp. 16533-16539, 1996.
John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett., 77(18), pp. 3865-3868, 1996.
Member Function Documentation
void sc::PBECFunctional::save_data_state |
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StateOut & |
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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. |
The documentation for this class was generated from the following file:
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2.1.3 using the documentation package Doxygen
1.2.14.
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