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sc::PBECFunctional(3) MPQC sc::PBECFunctional(3) NAME sc::PBECFunctional - Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional. SYNOPSIS #include <functional.h> Inherits sc::DenFunctional. Public Member Functions PBECFunctional (const Ref< KeyVal > &) PBECFunctional (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 set_spin_polarized (int) Public Member Functions inherited from sc::DenFunctional DenFunctional (const Ref< KeyVal > &) DenFunctional (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. virtual void set_spin_polarized (int i) virtual void set_compute_potential (int i) virtual int need_density_gradient () virtual int need_density_hessian () virtual void point (const PointInputData &, PointOutputData &)=0 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. virtual 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. Public Member Functions inherited from sc::DescribedClass DescribedClass (const DescribedClass &) DescribedClass & operator= (const DescribedClass &) ClassDesc * class_desc () const throw () 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. Public Member Functions inherited from sc::RefCount 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 void unmanage () Turn off the reference counting mechanism for this object. int managed () const Return 1 if the object is managed. Otherwise return 0. Public Member Functions inherited from sc::Identity Identifier identifier () Return the Identifier for this argument. Protected Member Functions 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 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 Ref< LSDACFunctional > local_ double gamma double beta 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) 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 int sc::PBECFunctional::need_density_gradient () [virtual] Reimplemented from sc::DenFunctional. void sc::PBECFunctional::point (const PointInputData &, PointOutputData &) [virtual] Implements sc::DenFunctional. void sc::PBECFunctional::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. void sc::PBECFunctional::set_spin_polarized (int) [virtual] Reimplemented from sc::DenFunctional. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::PBECFunctional(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
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