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 <chemistry/qc/dft/functional.h>

Inheritance 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 MPQC__NOEXCEPT
	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.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer. More...

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types. More...

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...

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()

void sc::VWNLCFunctional::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::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:

src/lib/chemistry/qc/dft/functional.h

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ save_data_state()