mpqc::lcao::Factory Class Reference

Collaboration diagram for mpqc::lcao::Factory:

Documentation

Abstract integral factory.

Note

Most concrete factories will want to derived from Factory::OrbitalFactoryBase

Public Member Functions
std::shared_ptr< WavefunctionWorld >	wfn_world () const
TA::World &	world () const
const std::shared_ptr< const Molecule > &	atoms () const
bool	accurate_time () const
bool	verbose () const
virtual void	obsolete ()
	obsolete Factory More...
virtual FormulaRegistryBase &	registry ()=0
virtual FormulaRegistryBase &	direct_registry ()=0
Public Member Functions inherited from mpqc::DescribedClass
	DescribedClass ()=default
virtual	~DescribedClass ()
std::string	class_key () const
Public Member Functions inherited from mpqc::enable_shared_from_this< DescribedClass >
virtual	~enable_shared_from_this ()=default
std::shared_ptr< DescribedClass >	shared_from_this ()
	returns the pointer to this object More...
std::shared_ptr< std::add_const_t< DescribedClass > >	shared_from_this () const
	returns the pointer to this object More...
Public Member Functions inherited from mpqc::detail::virt_base_of_enable_shared_from_this
virtual	~virt_base_of_enable_shared_from_this ()=default
bool	shared_from_this_possible () const
template<typename Target , typename = std::enable_if_t<!std::is_const_v<Target>>>
std::shared_ptr< Target >	cast_shared_from_this_to ()
	returns the pointer to this cast to a particular type More...
template<typename Target >
std::shared_ptr< std::add_const_t< Target > >	cast_shared_from_this_to () const
	returns the pointer to this cast to a particular type More...

Protected Member Functions
	Factory ()=default
virtual	~Factory ()=default
void	init (const KeyVal &kv)
	The KeyVal initializer. More...
	Factory (const KeyVal &kv)=delete

Protected Attributes
bool	accurate_time_
	fence when measuring walltime? More...
bool	verbose_
	do verbose printing? More...

Friends
template<class T , class P >
class	AOFactory
template<class T , class P >
class	LCAOFactory
template<class T , class P >
class	pbc::AOFactory
template<class T , class P >
class	pbc::GammaLCAOFactory

Additional Inherited Members
Public Types inherited from mpqc::DescribedClass
typedef std::shared_ptr< DescribedClass >(*	keyval_ctor_wrapper_type) (const KeyVal &)
Static Public Member Functions inherited from mpqc::DescribedClass
static keyval_ctor_wrapper_type	type_to_keyval_ctor (const std::string &type_name)
template<typename T >
static void	register_keyval_ctor ()
template<typename T >
static bool	is_registered ()
template<typename T >
static std::string	class_key ()
static const keyval_ctor_registry_type &	keyval_ctor_registry ()
	returns const ref to the keyval ctor registry More...

Constructor & Destructor Documentation

Factory() [1/2]

mpqc::lcao::Factory::Factory ( )

protecteddefault

~Factory()

virtual mpqc::lcao::Factory::~Factory ( )

protectedvirtualdefault

Factory() [2/2]

mpqc::lcao::Factory::Factory ( const KeyVal &  kv )

protecteddelete

Member Function Documentation

accurate_time()

bool mpqc::lcao::Factory::accurate_time ( ) const

inline

atoms()

const std::shared_ptr<const Molecule>& mpqc::lcao::Factory::atoms ( ) const

inline

Returns

a pointer to the molecule in the world

direct_registry()

virtual FormulaRegistryBase& mpqc::lcao::Factory::direct_registry ( )

pure virtual

init()

void mpqc::lcao::Factory::init ( const KeyVal &  kv )

protected

The KeyVal initializer.

Parameters

kv	the KeyVal object, it will be queried for the following keywords:

Keyword	Type	Default	Description
"wfn_world"	WavefunctionWorld	if not given, will look for WavefunctionWorld at "" (see wfn_world_from_keyval() for details); prefers existing objects first, only constructs if do not exist yet (i.e. will look for existing objects at "wfn_world" and "" before constructing from "wfn_world" and "" )	WavefunctionWorld object
"verbose"	bool	false	if true, it will do verbose printing
"accurate_time"	bool	false	if true, do fence at timing

Warning

These keywords should be prefixed by "wfn_world:" (not recommended) or defined directly in this KeyVal object

Note

If kv does not contain a constructed WavefunctionWorld object, either at top, at "wfn_world", or as unmanaged_ptr at "wfn_world_ptr", this will construct a WavefunctionWorld object (and thus cleanup it at the lifetime end)

obsolete()

virtual void mpqc::lcao::Factory::obsolete ( )

inlinevirtual

obsolete Factory

Reimplemented in mpqc::lcao::gaussian::GaussianFactory.

registry()

virtual FormulaRegistryBase& mpqc::lcao::Factory::registry ( )

pure virtual

verbose()

bool mpqc::lcao::Factory::verbose ( ) const

inline

wfn_world()

std::shared_ptr< WavefunctionWorld > mpqc::lcao::Factory::wfn_world

(

)

const

Returns

the WavefunctionWorld that this Factory is associated with

Exceptions

ProgrammingError

if the owning WavefunctionWorld expired

world()

TA::World& mpqc::lcao::Factory::world ( ) const

inline

Returns

TA world

Friends And Related Function Documentation

AOFactory

template<class T , class P >

friend class AOFactory

friend

LCAOFactory

template<class T , class P >

friend class LCAOFactory

friend

pbc::AOFactory

template<class T , class P >

friend class pbc::AOFactory

friend

pbc::GammaLCAOFactory

template<class T , class P >

friend class pbc::GammaLCAOFactory

friend

Member Data Documentation

accurate_time_

bool mpqc::lcao::Factory::accurate_time_

protected

fence when measuring walltime?

verbose_

bool mpqc::lcao::Factory::verbose_

protected

do verbose printing?

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

• mpqc/chemistry/qc/lcao/factory/factory.h
• mpqc/chemistry/qc/lcao/factory/factory.cpp