An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived. More...
#include <functional.h>
Inheritance diagram for sc::VWNLCFunctional:
Collaboration diagram for sc::VWNLCFunctional:
Public Member Functions | |
| 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. More... | |
| virtual void | point_lc (const PointInputData &, PointOutputData &, double &, double &, double &) |
 Public Member Functions inherited from sc::LSDACFunctional | |
| LSDACFunctional (const Ref< KeyVal > &) | |
| LSDACFunctional (StateIn &) | |
| 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_gradient () |
| 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. More... | |
| 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. More... | |
| virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object. More... | |
| 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. More... | |
| 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. More... | |
| 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. More... | |
Protected Member Functions | |
| 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. More... | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Protected Attributes | |
| 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. More... | |
| 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
An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived.
S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, pp. 1200-1211, 1980.
Member Function Documentation
◆ 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::LSDACFunctional.
Reimplemented in sc::VWN5LCFunctional, sc::VWN4LCFunctional, sc::VWN3LCFunctional, sc::VWN2LCFunctional, and sc::VWN1LCFunctional.
The documentation for this class was generated from the following file: