The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair). More...

#include <chemistry/qc/dft/functional.h>

Inheritance diagram for sc::VWN2LCFunctional:

Public Member Functions
	VWN2LCFunctional ()
	Construct a VWN2 functional.

	VWN2LCFunctional (const Ref< KeyVal > &)
	Construct a VWN2 functional.

	VWN2LCFunctional (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.

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 MPQC__NOEXCEPT
	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.

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

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.

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
	Return 1 if the object is managed. Otherwise return 0.

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 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.

Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

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_

Detailed Description

The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair).

Member Function Documentation

◆ point_lc()

void sc::VWN2LCFunctional::point_lc	(	const PointInputData &	,
		PointOutputData &	,
		double &	,
		double &	,
		double &	)

virtual

Reimplemented from sc::VWNLCFunctional.

◆ save_data_state()

void sc::VWN2LCFunctional::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.

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

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

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ point_lc()

◆ save_data_state()