sc_PW92LCFunctional - Man Page

PW92LCFunctional (const Ref< KeyVal > &)
PW92LCFunctional (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::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.
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  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.

double F (double x, double A, double alpha_1, double beta_1, double beta_2, double beta_3, double beta_4, double p)
double dFdr_s (double x, double A, double alpha_1, double beta_1, double beta_2, double beta_3, double beta_4, double p)

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 &)

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)

Protected Attributes inherited from sc::DenFunctional
int spin_polarized_
int compute_potential_
double a0_

Implements sc::LSDACFunctional.

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.