Smart runtime support for managing DensityFitting objects. More...

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

Inheritance diagram for sc::DensityFittingRuntime:

Public Types
typedef DensityFittingRuntime	this_type

typedef DistArray4	Result

typedef Ref< Result >	ResultRef

typedef ParsedDensityFittingKey	ParsedResultKey

typedef DensityFitting::MOIntsRuntime	MOIntsRuntime

Public Member Functions
	DensityFittingRuntime (const Ref< MOIntsRuntime > &moints_runtime, const DensityFittingParams *dfparams)

	DensityFittingRuntime (StateIn &si)

void	save_data_state (StateOut &so)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More...

void	obsolete ()
	obsoletes this object

const DensityFittingParams *	dfparams () const
	which density fitting solver will be used to compute?

bool	exists (const std::string &key) const
	Returns true if the given DensityFitting is available.

ResultRef	get (const std::string &key)
	Returns the DistArray4 object corresponding to this key. More...

const Ref< MOIntsRuntime > &	moints_runtime () const
	returns the runtime used to compute results

void	remove_if (const std::string &space_key)
	removes all entries that contain this space

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...

Static Public Member Functions
static std::string	default_dfbs_name (const std::string &obs_name, int incX=0, bool force_aug=false)
	tries to translate a library basis set label to the corresponding default value for the DF basis More...

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)

Additional Inherited Members
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

Smart runtime support for managing DensityFitting objects.

Member Function Documentation

◆ default_dfbs_name()

static std::string sc::DensityFittingRuntime::default_dfbs_name	(	const std::string &	obs_name,
		int	incX = `0`,
		bool	force_aug = `false`
	)

static

tries to translate a library basis set label to the corresponding default value for the DF basis

Parameters

obs_name	orbital basis set name; to be useful must be a canonical library name
incX	optional parameter to raise the cardinal number of the density fitting basis. This may be useful if using density-fitting slightly outside their intended area of application.
force_aug	optional parameter similar to incX to force inclusion of diffuse components of the density fitting basis

Returns: canonical library name of the default density-fitting basis set; if not able to suggest the default basis, returns an empty string

◆ get()

ResultRef sc::DensityFittingRuntime::get ( const std::string & key )

Returns the DistArray4 object corresponding to this key.

key must be in format recognized by ParsedDensityFittingKey. If this key is not known, the DistArray4 object will be created and (possibly) computed.

◆ save_data_state()

void sc::DensityFittingRuntime::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 Types

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ default_dfbs_name()

◆ get()

◆ save_data_state()