Documentation

Formula parses a string representation of quantum mechanical matrix elements and related expressions.

Public Types
enum	Notation { Notation::Invalid = -1, Notation::Chemical = 0, Notation::Physical = 1 }
	Types of Notation. More...

enum	Position { Position::Invalid = -1, Position::Bra = 0, Position::Ket = 1 }
	Position = Bra or Ket. More...

enum	Option { Option::Invalid = -1, Option::Null = Invalid, Option::DensityFitting = 0, Option::Inverse = 1, Option::InverseSquareRoot = 2 }
	Types of Options. More...

Public Member Functions
	Formula ()

	Formula (Formula const &)=default

	Formula (Formula &&)=default

Formula &	operator= (Formula const &)=default

Formula &	operator= (Formula &&)=default

	Formula (std::wstring formula)

std::wstring	string () const

math::PetiteList::Symmetry	symmetry () const
	Symmetry accessor. More...

template<typename Transformer = detail::identity>
std::string	to_ta_expression (Transformer transform_op=detail::identity()) const

index functions
std::size_t	rank () const
	dimension of formula(2, 3 or 4) More...

bool	has_index (const OrbitalIndex &index) const

bool	is_ao () const

const std::vector< OrbitalIndex > &	bra_indices () const
	return bra_index More...

std::vector< OrbitalIndex > &	bra_indices ()
	return bra_index More...

const std::vector< OrbitalIndex > &	ket_indices () const
	return ket_index More...

std::vector< OrbitalIndex > &	ket_indices ()
	return ket_index More...

void	set_ket_indices (const std::vector< OrbitalIndex > &bra_idxs)
	set ket_index More...

void	set_bra_indices (const std::vector< OrbitalIndex > &ket_idxs)
	set bra index More...

Notation functions
const Notation &	notation () const
	Notation accessor. More...

void	reset_notation (const Notation &n)
	resets Notation to `not` (does not update the state otherwise) More...

void	notation (const Notation &n)
	changes Notation to `n` (unlike reset_notation updates state accordingly) More...

Operator functions
void	set_operator (const Operator &oper)
	set Operator More...

void	set_operator_type (const Operator::Type &oper_type)
	set Operator type More...

const Operator &	oper () const
	Operator accessor. More...

Formula options functions
const std::vector< Option > &	options () const
	option accessor More...

Formula &	add_option (Option op)

bool	has_option (Option op) const

Formula &	clear_option ()

Formula &	remove_option (Option op)

Comparison operators
bool	operator< (const Formula &other) const

bool	operator== (const Formula &other) const

bool	operator!= (const Formula &other) const

Static Public Attributes
static const std::map< Option, std::wstring >	option_to_string

Member Enumeration Documentation

◆ Notation

enum mpqc::Formula::Notation

strong

Types of Notation.

Enumerator
Invalid
Chemical
Physical

◆ Option

enum mpqc::Formula::Option

strong

Types of Options.

Enumerator
Invalid
Null
DensityFitting
Inverse
InverseSquareRoot

◆ Position

enum mpqc::Formula::Position

strong

Position = Bra or Ket.

Enumerator
Invalid
Bra
Ket

Constructor & Destructor Documentation

◆ Formula() [1/4]

mpqc::Formula::Formula ( )

inline

◆ Formula() [2/4]

mpqc::Formula::Formula ( Formula const & )

default

◆ Formula() [3/4]

mpqc::Formula::Formula ( Formula && )

default

◆ Formula() [4/4]

mpqc::Formula::Formula ( std::wstring formula )

Constructor parses the string in one of the following formats:

Physical Notation <braindex1 braindex2|operator|ketindex1 ketindex2>[option1,option2]
Chemical Notation (braindex1 ketindex1|operator|braindex2 ketindex2)[option]

where the index keys braindex1 , ketindex1 , etc. are parsed by mpqc::lcao::OrbitalIndex, the operator key operator is parsed by Operator , and the option keys can be one of the following:

Member Function Documentation

◆ add_option()

Formula & mpqc::Formula::add_option ( Option op )

Parameters

op	a Formula::Option object; if `op==Formula::Option::Null` this is a no-op

Postcondition: has_option(op) will return true

Returns: reference to this

◆ bra_indices() [1/2]

std::vector<OrbitalIndex>& mpqc::Formula::bra_indices ( )

inline

return bra_index

◆ bra_indices() [2/2]

const std::vector<OrbitalIndex>& mpqc::Formula::bra_indices ( ) const

inline

return bra_index

◆ clear_option()

Formula & mpqc::Formula::clear_option ( )

clears all options

Postcondition: has_option(op) will return false for any op

Returns: reference to this

◆ has_index()

bool mpqc::Formula::has_index ( const OrbitalIndex & index ) const

Returns: true if this contains index

◆ has_option()

bool mpqc::Formula::has_option ( Formula::Option op ) const

Parameters

op	a Formula::Option object;

Precondition: op!=Formula::Option::Null

Returns: true if this formula has option op

◆ is_ao()

bool mpqc::Formula::is_ao ( ) const

Returns: true if it only contains AO indices

◆ ket_indices() [1/2]

std::vector<OrbitalIndex>& mpqc::Formula::ket_indices ( )

inline

return ket_index

◆ ket_indices() [2/2]

const std::vector<OrbitalIndex>& mpqc::Formula::ket_indices ( ) const

inline

return ket_index

◆ notation() [1/2]

const Formula::Notation & mpqc::Formula::notation ( ) const

Notation accessor.

◆ notation() [2/2]

void mpqc::Formula::notation ( const Notation & n )

changes Notation to n (unlike reset_notation updates state accordingly)

◆ oper()

const Operator& mpqc::Formula::oper ( ) const

inline

Operator accessor.

◆ operator!=()

bool mpqc::Formula::operator!= ( const Formula & other ) const

inline

◆ operator<()

bool mpqc::Formula::operator< ( const Formula & other ) const

◆ operator=() [1/2]

Formula& mpqc::Formula::operator= ( Formula && )

default

◆ operator=() [2/2]

Formula& mpqc::Formula::operator= ( Formula const & )

default

◆ operator==()

bool mpqc::Formula::operator== ( const Formula & other ) const

◆ options()

const std::vector<Option>& mpqc::Formula::options ( ) const

inline

option accessor

◆ rank()

std::size_t mpqc::Formula::rank ( ) const

dimension of formula(2, 3 or 4)

◆ remove_option()

Formula & mpqc::Formula::remove_option ( Option op )

Parameters

op	a Formula::Option object; if `op==Formula::Option::Null` this is a no-op

Postcondition: has_option(op) will return false

Returns: reference to this

◆ reset_notation()

void mpqc::Formula::reset_notation ( const Notation & n )

resets Notation to not (does not update the state otherwise)

◆ set_bra_indices()

void mpqc::Formula::set_bra_indices ( const std::vector< OrbitalIndex > & ket_idxs )

inline

set bra index

◆ set_ket_indices()

void mpqc::Formula::set_ket_indices ( const std::vector< OrbitalIndex > & bra_idxs )

inline

set ket_index

◆ set_operator()

void mpqc::Formula::set_operator ( const Operator & oper )

inline

set Operator

◆ set_operator_type()

void mpqc::Formula::set_operator_type ( const Operator::Type & oper_type )

inline

set Operator type

See also: Operator::Type

◆ string()

std::wstring mpqc::Formula::string ( ) const

reconstruct a std::wstring representation of the formula

See also: Formula::to_ta_expression()

◆ symmetry()

math::PetiteList::Symmetry mpqc::Formula::symmetry ( ) const

inline

Symmetry accessor.

◆ to_ta_expression()

template<typename Transformer >

std::string mpqc::Formula::to_ta_expression ( Transformer transform_op = detail::identity() ) const

converts this to a TA expression annotation

Template Parameters

Transformer a unary functor class

Parameters

transform_op used to transform index keys

Member Data Documentation

◆ option_to_string

const std::map< Formula::Option, std::wstring > mpqc::Formula::option_to_string

static

Initial value:

= {
    {Formula::Option::DensityFitting, L"df"},
    {Formula::Option::Inverse, L"inv"},
    {Formula::Option::InverseSquareRoot, L"inv_sqr"}}

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

mpqc/chemistry/qc/lcao/expression/formula.h
mpqc/chemistry/qc/lcao/expression/formula.cpp

Documentation

Public Types

Public Member Functions

Static Public Attributes

Member Enumeration Documentation

◆ Notation

◆ Option

◆ Position

Constructor & Destructor Documentation

◆ Formula() [1/4]

◆ Formula() [2/4]

◆ Formula() [3/4]

◆ Formula() [4/4]

Member Function Documentation

◆ add_option()

◆ bra_indices() [1/2]

◆ bra_indices() [2/2]

◆ clear_option()

◆ has_index()

◆ has_option()

◆ is_ao()

◆ ket_indices() [1/2]

◆ ket_indices() [2/2]

◆ notation() [1/2]

◆ notation() [2/2]

◆ oper()

◆ operator!=()

◆ operator<()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ operator==()

◆ options()

◆ rank()

◆ remove_option()

◆ reset_notation()

◆ set_bra_indices()

◆ set_ket_indices()

◆ set_operator()

◆ set_operator_type()

◆ string()

◆ symmetry()

◆ to_ta_expression()

Member Data Documentation

◆ option_to_string