DensityFittingParams defines parameters used by DensityFittingRuntime and other runtime components to compute density fitting objects. More...

#include <chemistry/qc/lcao/df_runtime.h>

Inheritance diagram for sc::DensityFittingParams:

Public Member Functions
	DensityFittingParams (const Ref< GaussianBasisSet > &basis, const std::string &kernel=std::string(), const std::string &solver=std::string("cholesky_inv"))

	DensityFittingParams (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...

const Ref< GaussianBasisSet > &	basis () const

const std::string &	kernel_key () const

DensityFitting::SolveMethod	solver () const

bool	local_coulomb () const

void	local_coulomb (bool val)

bool	local_exchange () const

void	local_exchange (bool val)

bool	exact_diag_J () const

void	exact_diag_J (bool val)

bool	exact_diag_K () const

void	exact_diag_K (bool val)

TwoBodyOper::type	kernel_otype () const
	returns the TwoBodyInt::oper_type object that specifies the type of the operator kernel_key used for fitting the density

std::string	intparams_key () const
	returns the IntParams object corresponding to the fitting kernel_key

void	print (std::ostream &o) const
	Print the object.

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.

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...

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)

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 &)

Detailed Description

DensityFittingParams defines parameters used by DensityFittingRuntime and other runtime components to compute density fitting objects.

Constructor & Destructor Documentation

◆ DensityFittingParams()

sc::DensityFittingParams::DensityFittingParams	(	const Ref< GaussianBasisSet > &	basis,
		const std::string &	kernel = `std::string()`,
		const std::string &	solver = `std::string("cholesky_inv")`
	)

Parameters

basis The GaussianBasisSet object used to fit product densities. There is no default.

Note: DensityFittingRuntime does not use this, but other runtime objects may use it to set the global density fitting basis.

Parameters

kernel_key A string describing the kernel_key. It must be parsable by ParsedTwoBodyOperSetKey, or be empty (the default).

Note: DensityFittingRuntime does not use this, but other runtime objects may use it to set the global density fitting method.

Parameters

solver A string describing the method of solving the density fitting equations. This is used by DensityFittingRuntime to produce density fitting objects.

Member Function Documentation

◆ save_data_state()

void sc::DensityFittingParams::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::SavableState.

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

src/lib/chemistry/qc/lcao/df_runtime.h

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ DensityFittingParams()

Member Function Documentation

◆ save_data_state()