Collaboration diagram for mpqc::lcao::gaussian::Basis:

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Documentation

Basis is a (nonrecursive) clustered sequence of libint2::Shell objects. The sequence is represented as a vector of vectors of shells.

Classes
class	Factory
	Factory is a ctor helper. More...

Public Types
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
	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...

Protected Member Functions
void	init_trange1_hashmarks () const

Protected Attributes
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

Friends
std::shared_ptr< const Basis >	merge (const Basis &basis1, const Basis &basis2)

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...

Member Typedef Documentation

◆ Shell

using mpqc::lcao::gaussian::Basis::Shell = ::mpqc::lcao::gaussian::Shell

Constructor & Destructor Documentation

◆ Basis() [1/4]

mpqc::lcao::gaussian::Basis::Basis ( )

default

creates an empty Basis

◆ ~Basis()

mpqc::lcao::gaussian::Basis::~Basis ( )

virtualdefault

◆ Basis() [2/4]

mpqc::lcao::gaussian::Basis::Basis ( Basis const & )

default

◆ Basis() [3/4]

mpqc::lcao::gaussian::Basis::Basis ( Basis && )

default

◆ Basis() [4/4]

mpqc::lcao::gaussian::Basis::Basis ( std::vector< ShellVec > shells )

construct a Basis from a clustered sequence of shells

Member Function Documentation

◆ bf2shell()

const std::vector< int64_t > & mpqc::lcao::gaussian::Basis::bf2shell ( ) const

Returns: std::vector mapping basis function indices to shell indices

Note: the map is computed on first invocation, and memoized

◆ cluster_shells() [1/2]

std::vector< ShellVec > const & mpqc::lcao::gaussian::Basis::cluster_shells ( ) const

Returns: a reference to the vector of shell clusters

◆ cluster_shells() [2/2]

ShellVec const & mpqc::lcao::gaussian::Basis::cluster_shells ( std::size_t cluster ) const

Parameters

cluster the cluster ordinal

Returns: a reference to the shells of cluster cluster

◆ create_trange1()

TiledArray::TiledRange1 mpqc::lcao::gaussian::Basis::create_trange1 ( ) const

◆ flattened_shells()

const std::vector< Shell > & mpqc::lcao::gaussian::Basis::flattened_shells ( ) const

Returns: the vector of all shells

Note: the flattened shell list is computed on first invocation, and memoized

◆ init_trange1_hashmarks()

void mpqc::lcao::gaussian::Basis::init_trange1_hashmarks ( ) const

protected

◆ make_range1()

TiledArray::TiledRange1::range_type mpqc::lcao::gaussian::Basis::make_range1	(	std::size_t	cluster,
		std::size_t	lobound = `std::numeric_limits<std::size_t>::max()`
	)		const

Constructs a range for the given shell cluster

Parameters

cluster	the cluster index
lobound	the lobound index of the element range, the default is to use the lobound of the cluster's range in the basis (

See also: Basis::make_trange1() )

Returns: the {lobound, upbound} range of cluster cluster

◆ make_shell_trange1()

TiledArray::TiledRange1 mpqc::lcao::gaussian::Basis::make_shell_trange1 ( ) const

Returns: the TiledArray::TiledRange1 object describing this basis as a sequence of shells

◆ make_trange1() [1/2]

TiledArray::TiledRange1 mpqc::lcao::gaussian::Basis::make_trange1 ( ) const

Returns: the TiledArray::TiledRange1 object describing this basis as a sequence of clusters

◆ make_trange1() [2/2]

TiledArray::TiledRange1 mpqc::lcao::gaussian::Basis::make_trange1	(	std::size_t	cluster,
		std::size_t	lobound = `std::numeric_limits<std::size_t>::max()`
	)		const

Constructs a range for the given shell cluster tiled by shells

Parameters

cluster	the cluster index
lobound	the lobound index of the element range, the default is to use the lobound of the cluster's range in the basis (

See also: Basis::make_trange1() )

Returns: a TiledArray::TiledRange1 object describing cluster cluster as a sequence of shells

◆ max_am()

int64_t mpqc::lcao::gaussian::Basis::max_am ( ) const

Returns: the highest angular momentum of any shell in this Basis; if empty, returns -1

Note: the value is computed on the first invocation, then memoized

◆ max_nprim()

int64_t mpqc::lcao::gaussian::Basis::max_nprim ( ) const

Returns: the maximum number of primitives in any shell in this Basis; if empty, returns -1

Note: the value is computed on the first invocation, then memoized

◆ nclusters()

int64_t mpqc::lcao::gaussian::Basis::nclusters ( ) const

Returns: the total number of shell clusters in this Basis

◆ nfunctions()

int64_t mpqc::lcao::gaussian::Basis::nfunctions ( ) const

Returns: the total number of functions in this Basis

Note: the value is computed on the first invocation, then memoized

◆ nshells()

int64_t mpqc::lcao::gaussian::Basis::nshells ( ) const

Returns: the total number of shells in this Basis

Note: the value is computed on the first invocation, then memoized

◆ operator=() [1/2]

Basis & mpqc::lcao::gaussian::Basis::operator= ( Basis && )

default

◆ operator=() [2/2]

Basis & mpqc::lcao::gaussian::Basis::operator= ( Basis const & )

default

◆ serialize() [1/2]

template<typename Archive >

std::enable_if< madness::archive::is_output_archive<Archive>::value>::type mpqc::lcao::gaussian::Basis::serialize ( const Archive & ar )

inline

◆ serialize() [2/2]

template<typename Archive >

std::enable_if< madness::archive::is_input_archive<Archive>::value>::type mpqc::lcao::gaussian::Basis::serialize ( const Archive & ar )

inline

Friends And Related Function Documentation

◆ merge

std::shared_ptr<const Basis> merge	(	const Basis &	basis1,
		const Basis &	basis2
	)

friend

merges two Basis objects by concatenating their shell cluster sequences.

Returns: a Basis object in which shells of basis1 and basis2

Member Data Documentation

◆ bf2shell_

std::vector<int64_t> mpqc::lcao::gaussian::Basis::bf2shell_

mutableprotected

◆ flattened_shells_

std::vector<Shell> mpqc::lcao::gaussian::Basis::flattened_shells_

mutableprotected

◆ max_am_

int64_t mpqc::lcao::gaussian::Basis::max_am_ = -1

mutableprotected

◆ max_nprim_

int64_t mpqc::lcao::gaussian::Basis::max_nprim_ = -1

mutableprotected

◆ nfunctions_

int64_t mpqc::lcao::gaussian::Basis::nfunctions_ = -1

mutableprotected

◆ nshells_

int64_t mpqc::lcao::gaussian::Basis::nshells_ = -1

mutableprotected

◆ shells_

std::vector<ShellVec> mpqc::lcao::gaussian::Basis::shells_

protected

◆ trange1_hashmarks_

std::vector<std::size_t> mpqc::lcao::gaussian::Basis::trange1_hashmarks_

mutableprotected

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

Documentation

Classes

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Friends

Additional Inherited Members

Member Typedef Documentation

◆ Shell

Constructor & Destructor Documentation

◆ Basis() [1/4]

◆ ~Basis()

◆ Basis() [2/4]

◆ Basis() [3/4]

◆ Basis() [4/4]

Member Function Documentation

◆ bf2shell()

◆ cluster_shells() [1/2]

◆ cluster_shells() [2/2]

◆ create_trange1()

◆ flattened_shells()

◆ init_trange1_hashmarks()

◆ make_range1()

◆ make_shell_trange1()

◆ make_trange1() [1/2]

◆ make_trange1() [2/2]

◆ max_am()

◆ max_nprim()

◆ nclusters()

◆ nfunctions()

◆ nshells()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ serialize() [1/2]

◆ serialize() [2/2]

Friends And Related Function Documentation

◆ merge

Member Data Documentation

◆ bf2shell_

◆ flattened_shells_

◆ max_am_

◆ max_nprim_

◆ nfunctions_

◆ nshells_

◆ shells_

◆ trange1_hashmarks_