MOIntsTransformFactory is a factory that produces MOIntsTransform objects. More...

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

Inheritance diagram for sc::MOIntsTransformFactory:

Public Types
typedef MOIntsTransform::StorageType	StorageType

Public Member Functions
	MOIntsTransformFactory (StateIn &)

	MOIntsTransformFactory (const Ref< Integral > &integral)

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	obsolete ()
	obsolete this object

void	set_spaces (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2=0, const Ref< OrbitalSpace > &space3=0, const Ref< OrbitalSpace > &space4=0)
	Sets the orbital spaces.

const DensityFittingInfo *	df_info () const
	provides the DensityFittingInfo object

void	df_info (const DensityFittingInfo *i)

void	set_top_mole (const Ref< MolecularEnergy > &top_mole)
	Specifies the top-level MolecularEnergy object to use for checkpointing.

void	tbintdescr (const Ref< TwoBodyIntDescr > &descr)
	Changes the default TwoBodyIntDescr used to produce integrals.

void	set_ints_method (const MOIntsTransform::StoreMethod::type method)
	Sets the method of storing transformed MO integrals. Default method is mem_posix.

void	set_file_prefix (const std::string &prefix)
	Sets the name of the file to hold the integrals.

void	set_debug (int debug)

void	set_print_percent (double print_percent)

void	set_dynamic (bool dynamic)

void	set_log2_precision (double prec)

Ref< MemoryGrp >	mem () const
	Returns the MemoryGrp object.

Ref< MessageGrp >	msg () const
	Returns the MessageGrp object.

const Ref< Integral > &	integral () const
	Returns the Integral factory.

const Ref< OrbitalSpaceRegistry > &	orbital_registry () const
	returns the OrbitalSpaceRegistry

const Ref< AOSpaceRegistry > &	ao_registry () const
	returns the AOSpaceRegistry

Ref< TwoBodyIntDescr >	tbintdescr () const
	Returns the default TwoBodyIntDescr used to produce integrals.

MOIntsTransform::StoreMethod::type	ints_method () const
	Returns the method of storing transformed MO integrals.

const CreateTransformHints &	hints () const

CreateTransformHints &	hints ()

std::string	file_prefix () const
	Sets the name of the file to hold the integrals.

int	debug () const

double	print_percent () const

bool	dynamic () const

double	log2_precision () const

Ref< OrbitalSpace >	space1 () const
	Returns OrbitalSpace object 1.

Ref< OrbitalSpace >	space2 () const
	Returns OrbitalSpace object 2.

Ref< OrbitalSpace >	space3 () const
	Returns OrbitalSpace object 3.

Ref< OrbitalSpace >	space4 () const
	Returns OrbitalSpace object 4.

Ref< TwoBodyMOIntsTransform >	twobody_transform_13 (const std::string &id, const Ref< TwoBodyIntDescr > &descr=0)
	Creates an TwoBodyMOIntsTransform object that will compute (pq\|rs) integrals stored in qs blocks for each pr.

Ref< TwoBodyMOIntsTransform >	twobody_transform_12 (const std::string &id, const Ref< TwoBodyIntDescr > &descr=0)
	Creates an TwoBodyMOIntsTransform object that will compute (pq\|rs) integrals stored in rs blocks for each pq.

Ref< TwoBodyMOIntsTransform >	twobody_transform (StorageType storage, const std::string &id, const Ref< TwoBodyIntDescr > &descr=0)
	Creates an TwoBodyMOIntsTransform object that will compute (pq\|rs) integrals stored according to storage.

Ref< TwoBodyMOIntsTransform >	twobody_transform (MOIntsTransform::TwoBodyTransformType T, const std::string &name, const Ref< TwoBodyIntDescr > &descrarg)
	Creates an TwoBodyMOIntsTransform object of type T.

Ref< TwoBodyThreeCenterMOIntsTransform >	twobody_transform (MOIntsTransform::TwoBodyTransformType T, const std::string &name, const Ref< TwoBodyThreeCenterIntDescr > &descrarg)
	Creates an TwoBodyThreeCenterMOIntsTransform object of type T.

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.

Friends
template<bool DF>
struct	sc::detail::MakeTwoBodyTransform

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::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

MOIntsTransformFactory is a factory that produces MOIntsTransform objects.

Member Function Documentation

◆ log2_precision()

double sc::MOIntsTransformFactory::log2_precision ( ) const

inline

Returns: prec $\log_2(\epsilon)$ , where $\epsilon$ is the abolute numerical precision of the integrals requested from the produced MOIntsTransform objects

◆ save_data_state()

void sc::MOIntsTransformFactory::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.

◆ set_log2_precision()

void sc::MOIntsTransformFactory::set_log2_precision ( double prec )

inline

Parameters

prec	$\log_2(\epsilon)$ , where $\epsilon$ is the absolute numerical precision of the integrals requested from the produced MOIntsTransform objects. The default is -50 ( $2^{-50} \approx 10^{-15}$ ).

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

src/lib/chemistry/qc/lcao/transform_factory.h
src/lib/chemistry/qc/lcao/transform_factory.timpl.h

Public Types

Public Member Functions

Friends

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ log2_precision()

◆ save_data_state()

◆ set_log2_precision()