MPQC  2.3.1
Public Member Functions | Protected Attributes | List of all members
sc::VWN4LCFunctional Class Reference

The VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair). More...

#include <functional.h>

Inheritance diagram for sc::VWN4LCFunctional:
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Collaboration diagram for sc::VWN4LCFunctional:
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Public Member Functions

 VWN4LCFunctional (const Ref< KeyVal > &)
 
 VWN4LCFunctional (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...
 
void point_lc (const PointInputData &, PointOutputData &, double &, double &, double &)
 
- Public Member Functions inherited from sc::VWNLCFunctional
 VWNLCFunctional (const Ref< KeyVal > &)
 
 VWNLCFunctional (StateIn &)
 
- 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
SavableStateoperator= (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 &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_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 Attributes

int monte_carlo_prefactor_
 
- 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 SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_restore_state (StateIn &si, const char *objectname, 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. More...
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

Detailed Description

The VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair).

Member Function Documentation

◆ save_data_state()

void sc::VWN4LCFunctional::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.


The documentation for this class was generated from the following file:

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