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sc::PBEXFunctional Class Reference
Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional. More...
#include <chemistry/qc/dft/functional.h>
Inheritance diagram for sc::PBEXFunctional:
Public Member Functions | |
| PBEXFunctional (const Ref< KeyVal > &) | |
| PBEXFunctional (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 &) |
 Public Member Functions inherited from sc::DenFunctional | |
| DenFunctional (const Ref< KeyVal > &) | |
| DenFunctional (StateIn &) | |
| virtual void | set_spin_polarized (int i) |
| virtual void | set_compute_potential (int i) |
| virtual int | need_density_hessian () |
| void | gradient (const PointInputData &, PointOutputData &, double *gradient, int acenter, GaussianBasisSet *basis, const double *dmat_a, const double *dmat_b, int ncontrib, const int *contrib, int ncontrib_bf, const int *contrib_bf, const double *bs_values, const double *bsg_values, const double *bsh_values) |
| virtual double | a0 () const |
| Returns the fraction of Hartee-Fock exchange to be included. | |
| void | fd_point (const PointInputData &, PointOutputData &) |
| int | test (const PointInputData &) |
| int | test () |
| Public Member Functions inherited from sc::SavableState | |
| SavableState & | operator= (const SavableState &) |
| void | save_state (StateOut &) |
| Save the state of the object as specified by the StateOut object. | |
| void | save_object_state (StateOut &) |
| This can be used for saving state when the exact type of the object is known for both the save and the restore. | |
| virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object. | |
| Public Member Functions inherited from sc::DescribedClass | |
| DescribedClass (const DescribedClass &) | |
| DescribedClass & | operator= (const DescribedClass &) |
| ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object. | |
| const char * | class_name () const |
| Return the name of the object's exact type. | |
| int | class_version () const |
| Return the version of the class. | |
| virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
| Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. | |
| Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. | |
| int | lock_ptr () const |
| Lock this object. | |
| int | unlock_ptr () const |
| Unlock this object. | |
| void | use_locks (bool inVal) |
| start and stop using locks on this object | |
| refcount_t | nreference () const |
| Return the reference count. | |
| refcount_t | reference () |
| Increment the reference count and return the new count. | |
| refcount_t | dereference () |
| Decrement the reference count and return the new count. | |
| int | managed () const |
| Return 1 if the object is managed. Otherwise return 0. | |
Protected Member Functions | |
| void | spin_contrib (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double &dmpw_dg) |
| void | init_constants () |
| Protected Member Functions inherited from sc::DenFunctional | |
| void | do_fd_point (PointInputData &id, double &in, double &out, double lower_bound, double upper_bound) |
| Protected Member Functions inherited from sc::SavableState | |
| SavableState (const SavableState &) | |
| SavableState (StateIn &) | |
| Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Protected Attributes | |
| double | mu |
| double | kappa |
| Protected Attributes inherited from sc::DenFunctional | |
| int | spin_polarized_ |
| int | compute_potential_ |
| double | a0_ |
Additional Inherited Members | |
| Static Public Member Functions inherited from sc::SavableState | |
| static void | save_state (SavableState *s, StateOut &) |
| static SavableState * | restore_state (StateIn &si) |
| Restores objects saved with save_state. | |
| static SavableState * | key_restore_state (StateIn &si, const char *keyword) |
| Like restore_state, but keyword is used to override values while restoring. | |
| static SavableState * | dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) |
Detailed Description
Implements the Perdew-Burke-Ernzerhof (PBE) exchange 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.
See also the comment and reply discussing the revPBE modification which adjusts the value of kappa:
Yingkai Zhang and Weitao Yang, Phys. Rev. Lett., 80(4), pp. 890, 1998.
John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett., 80(4), pp. 891, 1998.
Member Function Documentation
◆ need_density_gradient()
|
virtual |
Reimplemented from sc::DenFunctional.
◆ point()
|
virtual |
Implements sc::DenFunctional.
◆ save_data_state()
|
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.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/dft/functional.h