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. More...

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. 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...

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. 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

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()