sc::SumDenFunctional Class Reference

The SumDenFunctional computes energies and densities using the a sum of energy density functions method. More...

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

Inheritance diagram for sc::SumDenFunctional:

Public Member Functions
	SumDenFunctional (const Ref< KeyVal > &)
	This KeyVal constructor reads the following keywords:
	SumDenFunctional (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	set_spin_polarized (int)
void	set_compute_potential (int)
int	need_density_gradient ()
void	point (const PointInputData &, PointOutputData &)
void	print (std::ostream &=ExEnv::out0()) const
	Print the object.
double	a0 () const
	Override the DenFunctional::a0() member, so that a0's in contributing functionals can be added in as well.
Public Member Functions inherited from sc::DenFunctional
	DenFunctional (const Ref< KeyVal > &)
	DenFunctional (StateIn &)
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)
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.
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.

Protected Attributes
int	n_
Ref< DenFunctional > *	funcs_
double *	coefs_
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.
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::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 &)

Detailed Description

The SumDenFunctional computes energies and densities using the a sum of energy density functions method.

Constructor & Destructor Documentation

SumDenFunctional()

sc::SumDenFunctional::SumDenFunctional

(

const Ref< KeyVal > &

)

This KeyVal constructor reads the following keywords:

funcs

Specifies an array of DenIntegrator objects.

coefs

Specifies the coefficient of each DenIntegrator object.

a0

Specifies the coefficient of the Hartree-Fock exchange. This is nonzero for hybrid functionals. The default is zero.

For example, the B3LYP functional can be specified with the following input:

functional<SumDenFunctional>: (
  a0 = 0.2
  coefs = [ 0.8 0.72 0.19 0.81 ]
  funcs: [
    <SlaterXFunctional>:()
    <Becke88XFunctional>:()
    <VWN1LCFunctional>:( rpa = 1 )
    <LYPCFunctional>:()
  ]
)

Member Function Documentation

a0()

double sc::SumDenFunctional::a0 ( ) const

virtual

Override the DenFunctional::a0() member, so that a0's in contributing functionals can be added in as well.

Reimplemented from sc::DenFunctional.

need_density_gradient()

int sc::SumDenFunctional::need_density_gradient ( )

virtual

Reimplemented from sc::DenFunctional.

point()

void sc::SumDenFunctional::point ( const PointInputData & , PointOutputData &  )

virtual

Implements sc::DenFunctional.

print()

void sc::SumDenFunctional::print ( std::ostream & = ExEnv::out0() ) const

virtual

Print the object.

Reimplemented from sc::DescribedClass.

save_data_state()

void sc::SumDenFunctional::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::DenFunctional.

set_compute_potential()

void sc::SumDenFunctional::set_compute_potential ( int )

virtual

Reimplemented from sc::DenFunctional.

set_spin_polarized()

void sc::SumDenFunctional::set_spin_polarized ( int )

virtual

Reimplemented from sc::DenFunctional.

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

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