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).

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

inline

Maps shells to the ordinal index of the Atom on which it is located (see Molecule::atoms() for the definition of ordinal indices).

Returns: shell->atom map

See also: Molecule::atoms

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.

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

mpqc/chemistry/qc/lcao/basis/basis.h
mpqc/chemistry/qc/lcao/basis/basis.cpp

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