Documentation

template<typename StringRange, template< typename... > class HashMap>
class mpqc::SlaterDeterminantSet< StringRange, HashMap >

A (sparse) set of Slater determinants.

Template Parameters

StringRange range of strings

Public Types
using	string_range_type = StringRange

using	ordinal_type = std::int64_t

using	string_iterator = typename StringRange::const_iterator

using	String = typename StringRange::value_type

using	SlaterDeterminant = ::mpqc::SlaterDeterminant< StringRange >

using	SDContainer = HashMap< SlaterDeterminant, ordinal_type, typename SlaterDeterminant::hash, typename SlaterDeterminant::equal_to >

using	const_iterator = typename SDContainer::const_iterator

Public Member Functions
	SlaterDeterminantSet (const StringRange &astrings, const StringRange &bstrings, bool full=false)

	SlaterDeterminantSet (std::shared_ptr< const StringRange > astrings, std::shared_ptr< const StringRange > bstrings, bool full=false)

	SlaterDeterminantSet (const SlaterDeterminantSet &)=default

	SlaterDeterminantSet (SlaterDeterminantSet &&) noexcept=default

SlaterDeterminantSet &	operator= (const SlaterDeterminantSet &)=default

SlaterDeterminantSet &	operator= (SlaterDeterminantSet &&) noexcept=default

	~SlaterDeterminantSet ()=default

std::size_t	size () const

size_t	bucket_count () const

const StringRange &	strings (SpinCase1 s) const

const_iterator	insert (string_iterator astr, string_iterator bstr, ordinal_type ord=-1)

const_iterator	safe_insert (string_iterator astr, string_iterator bstr, ordinal_type ord=-1)

const_iterator	find (string_iterator astr, string_iterator bstr) const

const_iterator	find (std::size_t astr_hash_value, std::size_t bstr_hash_value) const

std::optional< const_iterator >	safe_find (string_iterator astr, string_iterator bstr) const

std::optional< const_iterator >	safe_find (std::size_t astr_hash_value, std::size_t bstr_hash_value) const

ordinal_type	find_ordinal (string_iterator astr, string_iterator bstr) const

std::optional< ordinal_type >	safe_find_ordinal (string_iterator astr, string_iterator bstr) const

std::tuple< ordinal_type, bool >	find_or_insert (string_iterator astr, string_iterator bstr)

SlaterDeterminant	operator[] (ordinal_type i) const

SlaterDeterminantSet	make_product (const SlaterDeterminantSet &other, std::function< void(const const_iterator &, const const_iterator &, const const_iterator &)> op={}) const
	constructs tensor product with another SlaterDeterminantSet More...

bool	operator== (const SlaterDeterminantSet &other) const

Iterator accessors
Note iterator dereferences to `std::pair<SlaterDeterminantSet::SlaterDeterminant,ordinal_type>`
const_iterator	begin () const

const_iterator	end () const

const_iterator	cbegin () const

const_iterator	cend () const

Static Public Attributes
static constexpr bool	string_range_is_random_access

Member Typedef Documentation

◆ const_iterator

template<typename StringRange , template< typename... > class HashMap>

using mpqc::SlaterDeterminantSet< StringRange, HashMap >::const_iterator = typename SDContainer::const_iterator

◆ ordinal_type

template<typename StringRange , template< typename... > class HashMap>

using mpqc::SlaterDeterminantSet< StringRange, HashMap >::ordinal_type = std::int64_t

◆ SDContainer

template<typename StringRange , template< typename... > class HashMap>

using mpqc::SlaterDeterminantSet< StringRange, HashMap >::SDContainer = HashMap<SlaterDeterminant, ordinal_type, typename SlaterDeterminant::hash, typename SlaterDeterminant::equal_to>

◆ SlaterDeterminant

template<typename StringRange , template< typename... > class HashMap>

using mpqc::SlaterDeterminantSet< StringRange, HashMap >::SlaterDeterminant = ::mpqc::SlaterDeterminant<StringRange>

◆ String

template<typename StringRange , template< typename... > class HashMap>

using mpqc::SlaterDeterminantSet< StringRange, HashMap >::String = typename StringRange::value_type

◆ string_iterator

template<typename StringRange , template< typename... > class HashMap>

using mpqc::SlaterDeterminantSet< StringRange, HashMap >::string_iterator = typename StringRange::const_iterator

◆ string_range_type

template<typename StringRange , template< typename... > class HashMap>

using mpqc::SlaterDeterminantSet< StringRange, HashMap >::string_range_type = StringRange

Constructor & Destructor Documentation

◆ SlaterDeterminantSet() [1/4]

template<typename StringRange , template< typename... > class HashMap>

mpqc::SlaterDeterminantSet< StringRange, HashMap >::SlaterDeterminantSet	(	const StringRange &	astrings,
		const StringRange &	bstrings,
		bool	full = `false`
	)

inline

Parameters

[in]	astrings	the spin-up string range
[in]	bstrings	the spin-down string range
[in]	full	if true, construct the set of all possible determinants else construct an empty set; if `StringRange` is a random access range then searching a full set can be significantly optimized

Warning: SlaterDeterminantSet will not manage the lifetime of astrings and bstrings

◆ SlaterDeterminantSet() [2/4]

template<typename StringRange , template< typename... > class HashMap>

mpqc::SlaterDeterminantSet< StringRange, HashMap >::SlaterDeterminantSet	(	std::shared_ptr< const StringRange >	astrings,
		std::shared_ptr< const StringRange >	bstrings,
		bool	full = `false`
	)

inline

Parameters

[in]	astrings	`shared_ptr` to the spin-up string range
[in]	bstrings	`shared_ptr` to the spin-down string range
[in]	full	if true, construct the set of all possible determinants else construct an empty set; if `StringRange` is a random access range then searching a full set can be significantly optimized

Note: SlaterDeterminantSet will manage the lifetime of astrings and bstrings

◆ SlaterDeterminantSet() [3/4]

template<typename StringRange , template< typename... > class HashMap>

mpqc::SlaterDeterminantSet< StringRange, HashMap >::SlaterDeterminantSet ( const SlaterDeterminantSet< StringRange, HashMap > & )

default

◆ SlaterDeterminantSet() [4/4]

template<typename StringRange , template< typename... > class HashMap>

mpqc::SlaterDeterminantSet< StringRange, HashMap >::SlaterDeterminantSet ( SlaterDeterminantSet< StringRange, HashMap > && )

defaultnoexcept

◆ ~SlaterDeterminantSet()

template<typename StringRange , template< typename... > class HashMap>

mpqc::SlaterDeterminantSet< StringRange, HashMap >::~SlaterDeterminantSet ( )

default

Member Function Documentation

◆ begin()

template<typename StringRange , template< typename... > class HashMap>

const_iterator mpqc::SlaterDeterminantSet< StringRange, HashMap >::begin ( ) const

inline

◆ bucket_count()

template<typename StringRange , template< typename... > class HashMap>

size_t mpqc::SlaterDeterminantSet< StringRange, HashMap >::bucket_count ( ) const

inline

Returns: the number of buckets holding the determinants

◆ cbegin()

template<typename StringRange , template< typename... > class HashMap>

const_iterator mpqc::SlaterDeterminantSet< StringRange, HashMap >::cbegin ( ) const

inline

◆ cend()

template<typename StringRange , template< typename... > class HashMap>

const_iterator mpqc::SlaterDeterminantSet< StringRange, HashMap >::cend ( ) const

inline

◆ end()

template<typename StringRange , template< typename... > class HashMap>

const_iterator mpqc::SlaterDeterminantSet< StringRange, HashMap >::end ( ) const

inline

◆ find() [1/2]

template<typename StringRange , template< typename... > class HashMap>

const_iterator mpqc::SlaterDeterminantSet< StringRange, HashMap >::find	(	std::size_t	astr_hash_value,
		std::size_t	bstr_hash_value
	)		const

inline

◆ find() [2/2]

template<typename StringRange , template< typename... > class HashMap>

const_iterator mpqc::SlaterDeterminantSet< StringRange, HashMap >::find	(	string_iterator	astr,
		string_iterator	bstr
	)		const

inline

◆ find_or_insert()

template<typename StringRange , template< typename... > class HashMap>

std::tuple<ordinal_type, bool> mpqc::SlaterDeterminantSet< StringRange, HashMap >::find_or_insert	(	string_iterator	astr,
		string_iterator	bstr
	)

inline

Looks for the determinant, and inserts it if not found

Parameters

[in]	astr	spin-up string
[in]	bstr	spin-down string

Returns: {ordinal,inserted} where is the ordinal index and inserted is true if the determinant was inserted

◆ find_ordinal()

template<typename StringRange , template< typename... > class HashMap>

ordinal_type mpqc::SlaterDeterminantSet< StringRange, HashMap >::find_ordinal	(	string_iterator	astr,
		string_iterator	bstr
	)		const

inline

◆ insert()

template<typename StringRange , template< typename... > class HashMap>

const_iterator mpqc::SlaterDeterminantSet< StringRange, HashMap >::insert	(	string_iterator	astr,
		string_iterator	bstr,
		ordinal_type	ord = `-1`
	)

inline

insert determinant defined by 2 strings, with optionally-specified ordinal value

Parameters

[in]	astr	spin-up string iterator
[in]	bstr	spin-down string iterator
[in]	ord	ordinal value to assign to this determinant; if not given use `this->size()`

Returns: the iterator to the inserted determinant

◆ make_product()

template<typename StringRange , template< typename... > class HashMap>

SlaterDeterminantSet mpqc::SlaterDeterminantSet< StringRange, HashMap >::make_product	(	const SlaterDeterminantSet< StringRange, HashMap > &	other,
		std::function< void(const const_iterator &, const const_iterator &, const const_iterator &)>	op = `{}`
	)		const

inline

constructs tensor product with another SlaterDeterminantSet

Parameters

other	another SlaterDeterminantSet object
op	this callable will be called, if nonnull, for each product determinant with the iterators pointing to the determinant from `*this` and `other` sets used to construct the product, as well as the iterator to the product determinant in the result

Returns: the tensor product of this with other

Postcondition: result.size()==this->size()*other.size()

◆ operator=() [1/2]

template<typename StringRange , template< typename... > class HashMap>

SlaterDeterminantSet& mpqc::SlaterDeterminantSet< StringRange, HashMap >::operator= ( const SlaterDeterminantSet< StringRange, HashMap > & )

default

◆ operator=() [2/2]

template<typename StringRange , template< typename... > class HashMap>

SlaterDeterminantSet& mpqc::SlaterDeterminantSet< StringRange, HashMap >::operator= ( SlaterDeterminantSet< StringRange, HashMap > && )

defaultnoexcept

◆ operator==()

template<typename StringRange , template< typename... > class HashMap>

bool mpqc::SlaterDeterminantSet< StringRange, HashMap >::operator== ( const SlaterDeterminantSet< StringRange, HashMap > & other ) const

inline

comparison operator

Parameters

[in] other a set of Slater determinants to be compared to *this

Returns: true if *this and other contain same determinants (not necessarily in the same order)

Note: comparison of the underlying string sets is shallow (i.e., must point to the same objects)

◆ operator[]()

template<typename StringRange , template< typename... > class HashMap>

SlaterDeterminant mpqc::SlaterDeterminantSet< StringRange, HashMap >::operator[] ( ordinal_type i ) const

inline

◆ safe_find() [1/2]

template<typename StringRange , template< typename... > class HashMap>

std::optional<const_iterator> mpqc::SlaterDeterminantSet< StringRange, HashMap >::safe_find	(	std::size_t	astr_hash_value,
		std::size_t	bstr_hash_value
	)		const

inline

◆ safe_find() [2/2]

template<typename StringRange , template< typename... > class HashMap>

std::optional<const_iterator> mpqc::SlaterDeterminantSet< StringRange, HashMap >::safe_find	(	string_iterator	astr,
		string_iterator	bstr
	)		const

inline

◆ safe_find_ordinal()

template<typename StringRange , template< typename... > class HashMap>

std::optional<ordinal_type> mpqc::SlaterDeterminantSet< StringRange, HashMap >::safe_find_ordinal	(	string_iterator	astr,
		string_iterator	bstr
	)		const

inline

◆ safe_insert()

template<typename StringRange , template< typename... > class HashMap>

const_iterator mpqc::SlaterDeterminantSet< StringRange, HashMap >::safe_insert	(	string_iterator	astr,
		string_iterator	bstr,
		ordinal_type	ord = `-1`
	)

inline

insert determinant defined by 2 strings, with optionally-specified ordinal value

Parameters

[in]	astr	spin-up string iterator
[in]	bstr	spin-down string iterator
[in]	ord	ordinal value to assign to this determinant; if not given use `this->size()`

Returns: the iterator to the inserted determinant

◆ size()

template<typename StringRange , template< typename... > class HashMap>

std::size_t mpqc::SlaterDeterminantSet< StringRange, HashMap >::size ( ) const

inline

Returns: the number of determinants in the set

◆ strings()

template<typename StringRange , template< typename... > class HashMap>

const StringRange& mpqc::SlaterDeterminantSet< StringRange, HashMap >::strings ( SpinCase1 s ) const

inline

Parameters

[in] s spin case

Returns: const reference to the set of strings of spin case s

Member Data Documentation

◆ string_range_is_random_access

template<typename StringRange , template< typename... > class HashMap>

constexpr bool mpqc::SlaterDeterminantSet< StringRange, HashMap >::string_range_is_random_access

staticconstexpr

Initial value:

= std::is_same_v<
      typename std::iterator_traits<string_iterator>::iterator_category,
      std::random_access_iterator_tag>

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

mpqc/math/fock/fwd.h
mpqc/math/fock/sdseq.h

Documentation

template<typename StringRange, template< typename... > class HashMap> class mpqc::SlaterDeterminantSet< StringRange, HashMap >

Public Types

Public Member Functions

Static Public Attributes

Member Typedef Documentation

◆ const_iterator

◆ ordinal_type

◆ SDContainer

◆ SlaterDeterminant

◆ String

◆ string_iterator

◆ string_range_type

Constructor & Destructor Documentation

◆ SlaterDeterminantSet() [1/4]

◆ SlaterDeterminantSet() [2/4]

◆ SlaterDeterminantSet() [3/4]

◆ SlaterDeterminantSet() [4/4]

◆ ~SlaterDeterminantSet()

Member Function Documentation

◆ begin()

◆ bucket_count()

◆ cbegin()

◆ cend()

◆ end()

◆ find() [1/2]

◆ find() [2/2]

◆ find_or_insert()

◆ find_ordinal()

◆ insert()

◆ make_product()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ operator==()

◆ operator[]()

◆ safe_find() [1/2]

◆ safe_find() [2/2]

◆ safe_find_ordinal()

◆ safe_insert()

◆ size()

◆ strings()

Member Data Documentation

◆ string_range_is_random_access

template<typename StringRange, template< typename... > class HashMap>
class mpqc::SlaterDeterminantSet< StringRange, HashMap >