Documentation

AtomicBasis is a Basis constructed from a collection of atoms, i.e. a Molecule( or a UnitCell). Updating the Molecule object updates this basis as well. Clustering of AtomicBasis does not have to correspond to the cluster structure of Molecule (e.g. as a result of reblocking; furthermore, Molecule is clustered recursively, whereas Basis is nonrecursive).

Warning: Shells currently appear in the order of increasing atom index (see Molecule::atoms() for the definition of atom index). However, this may change in the future and should not be assumed in new code.

Public Types
using	Shell = ::mpqc::lcao::gaussian::Shell

Public Types inherited from mpqc::lcao::gaussian::Basis
using	Shell = ::mpqc::lcao::gaussian::Shell

Public Types inherited from mpqc::DescribedClass
typedef std::shared_ptr< DescribedClass >(*	keyval_ctor_wrapper_type) (const KeyVal &)

Public Member Functions
	AtomicBasis (const KeyVal &kv)
	the KeyVal constructor for AtomicBasis More...

	AtomicBasis (const std::shared_ptr< const Molecule > &atoms, const std::string &name, madness::World *world=mpqc::get_default_world(), int reblock_size=0)
	contructs an AtomicBasis object from atoms + basis name More...

std::shared_ptr< const Factory >	factory () const

std::shared_ptr< const Molecule >	atoms () const

const std::string &	name () const

const std::vector< std::vector< size_t > > &	shell_to_atom () const

Public Member Functions inherited from mpqc::lcao::gaussian::Basis
	Basis ()
	creates an empty Basis More...

virtual	~Basis ()

	Basis (Basis const &)

	Basis (Basis &&)

Basis &	operator= (Basis const &)

Basis &	operator= (Basis &&)

	Basis (std::vector< ShellVec > shells)
	construct a Basis from a clustered sequence of shells More...

std::vector< ShellVec > const &	cluster_shells () const

ShellVec const &	cluster_shells (std::size_t cluster) const

const std::vector< Shell > &	flattened_shells () const

const std::vector< std::int64_t > &	bf2shell () const

TiledArray::TiledRange1	create_trange1 () const

TiledArray::TiledRange1	make_trange1 () const

TiledArray::TiledRange1	make_shell_trange1 () const

TiledArray::TiledRange1	make_trange1 (std::size_t cluster, std::size_t lobound=std::numeric_limits< std::size_t >::max()) const

TiledArray::TiledRange1::range_type	make_range1 (std::size_t cluster, std::size_t lobound=std::numeric_limits< std::size_t >::max()) const

int64_t	max_nprim () const

int64_t	max_am () const

int64_t	nfunctions () const

int64_t	nshells () const

int64_t	nclusters () const

template<typename Archive >
std::enable_if< madness::archive::is_output_archive< Archive >::value >::type	serialize (const Archive &ar)

template<typename Archive >
std::enable_if< madness::archive::is_input_archive< Archive >::value >::type	serialize (const Archive &ar)

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...

Public Member Functions inherited from mpqc::utility::Observer
	Observer ()=default

template<typename Observee >
	Observer (Observee *observee, std::function< void()> message)

	Observer (const Observer &other)=delete

Observer &	operator= (const Observer &other)=delete

	Observer (Observer &&other)=default

Observer &	operator= (Observer &&other)=default

virtual	~Observer ()

Additional Inherited Members
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...

Protected Member Functions inherited from mpqc::lcao::gaussian::Basis
void	init_trange1_hashmarks () const

Protected Member Functions inherited from mpqc::utility::Observer
template<typename Observee >
void	register_message (Observee *observee, std::function< void()> message)

void	clear_messages ()

Protected Attributes inherited from mpqc::lcao::gaussian::Basis
std::vector< ShellVec >	shells_

std::vector< std::size_t >	trange1_hashmarks_

std::vector< Shell >	flattened_shells_

std::vector< int64_t >	bf2shell_

int64_t	max_nprim_ = -1

int64_t	max_am_ = -1

int64_t	nfunctions_ = -1

int64_t	nshells_ = -1

Member Typedef Documentation

◆ Shell

using mpqc::lcao::gaussian::AtomicBasis::Shell = ::mpqc::lcao::gaussian::Shell

Constructor & Destructor Documentation

◆ AtomicBasis() [1/2]

mpqc::lcao::gaussian::AtomicBasis::AtomicBasis ( const KeyVal & kv )

the KeyVal constructor for AtomicBasis

Parameters

kv	the KeyVal object. `kv` will be queried for all keywords of Basis::Factory, as well as the following additional keywords:

Keyword	Type	Default	Description
`"atoms"`	Molecule or UnitCell	none	the centers
`"reblock"`	int	0 (i.e., no reblocking)	size to reblock basis

◆ AtomicBasis() [2/2]

mpqc::lcao::gaussian::AtomicBasis::AtomicBasis	(	const std::shared_ptr< const Molecule > &	atoms,
		const std::string &	name,
		madness::World *	world = `mpqc::get_default_world()`,
		int	reblock_size = `0`
	)

contructs an AtomicBasis object from atoms + basis name

Parameters

atoms	a shared_ptr to Molecule or UnitCell
name
world
reblock_size

Member Function Documentation

◆ atoms()

std::shared_ptr< const Molecule > mpqc::lcao::gaussian::AtomicBasis::atoms ( ) const

◆ factory()

std::shared_ptr< const Basis::Factory > mpqc::lcao::gaussian::AtomicBasis::factory ( ) const

◆ name()

const std::string& mpqc::lcao::gaussian::AtomicBasis::name ( ) const

inline

Returns: the string identifier for this basis, i.e. factory()->name()

◆ shell_to_atom()

const std::vector<std::vector<size_t> >& mpqc::lcao::gaussian::AtomicBasis::shell_to_atom ( ) const