sc::VWN1LCFunctional(3) MPQC sc::VWN1LCFunctional(3) NAME sc::VWN1LCFunctional - The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair). SYNOPSIS #include <functional.h> Inherits sc::VWNLCFunctional. Public Member Functions VWN1LCFunctional () Construct a VWN1 functional using Monte-Carlo parameters. VWN1LCFunctional (int use_rpa) Construct a VWN1 functional using the RPA parameters. VWN1LCFunctional (const Ref< KeyVal > &) Construct a VWN1 functional using the Monte-Carlo parameters by de- fault. VWN1LCFunctional (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. void point_lc (const PointInputData &, PointOutputData &, double &, double &, double &) Public Member Functions inherited from sc::VWNLCFunctional VWNLCFunctional (const Ref< KeyVal > &) VWNLCFunctional (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 point_lc (const PointInputData &, PointOutputData &, double &, double &, double &) Public Member Functions inherited from sc::LSDACFunctional LSDACFunctional (const Ref< KeyVal > &) LSDACFunctional (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. void point (const PointInputData &, PointOutputData &) virtual void point_lc (const PointInputData &, PointOutputData &, double &ec_local, double &decrs, double &deczeta)=0 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 dou- ble *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 Attributes double x0p_ double bp_ double cp_ double x0f_ double bf_ double cf_ Protected Attributes inherited from sc::VWNLCFunctional double Ap_ double Af_ double A_alpha_ double x0p_mc_ double bp_mc_ double cp_mc_ double x0f_mc_ double bf_mc_ double cf_mc_ double x0p_rpa_ double bp_rpa_ double cp_rpa_ double x0f_rpa_ double bf_rpa_ double cf_rpa_ double x0_alpha_mc_ double b_alpha_mc_ double c_alpha_mc_ double x0_alpha_rpa_ double b_alpha_rpa_ double c_alpha_rpa_ 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 *object- name, const char *keyword=0) Protected Member Functions inherited from sc::VWNLCFunctional void init_constants () double F (double x, double A, double x0, double b, double c) double dFdr_s (double x, double A, double x0, double b, double c) 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 &) Detailed Description The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair). Constructor & Destructor Documentation sc::VWN1LCFunctional::VWN1LCFunctional (const Ref< KeyVal > &) Construct a VWN1 functional using the Monte-Carlo parameters by default. If rpa is set to true, then load the RPA paramenters. Furthermore, each value can be overridden by assigning to x0p, bp, cp, x0f, bf, and/or cf. Member Function Documentation void sc::VWN1LCFunctional::point_lc (const PointInputData &, PointOutputData &, double &, double &, double &) [virtual] Reimplemented from sc::VWNLCFunctional. void sc::VWN1LCFunctional::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::VWNLCFunctional. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Thu Sep 3 2026 sc::VWN1LCFunctional(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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