mpqc::lcao::OrbitalIndex Class Reference

Documentation

OrbitalIndex denotes a LCAO or AO index space.

\implementation OrbitalIndex is a label (wide-char string) whose

semantics follow a convention common in the molecular electronic structure. Thus it forms a basis for a language describing mathematical expressions encountered in this domain.

The labels consist of a single wchar , followed by an optional prime (specified as character Apostrophe (ASCII ' aka U+0027), Prime (U+2032) or Modifier Letter Prime (U+02B9); note that only the latter can be used as part of variable names in a Unicode-encoded C++ source code), followed by zero or more digits (can be regular or subscript), followed by an optional spin label. The non-digit characters must belong to the following dictionary:

Label base	OrbitalIndex::Type	Description
m,n	occ	(active and core) occupied
m', n'	frozen_occ	core occupied
i,j,k,l	active_occ	active occupied
x, y	active	active (e.g. active space in MR theories)
e,f	uocc	(active and frozen) unoccupied/virtual
e',f'	frozen_uocc	frozen unoccupied/virtual
a,b,c,d	active_uocc	active unoccupied/virtual
p,q,r,s	any	occupied or unoccupied expressed in the orbital AO basis and/or virtual AO basis
p',q',r',s'	totalany	union of frozen_occ, corr_occ, active, active_uocc, and frozen_uocc; spans same space as any
a', b', c', d'	other_uocc	unoccupied orbitals orthogonal to any (in F12 theory denoted as CABS)
A', B', C', D'	complete_uocc	all unoccupied orbitals, i.e. union of uocc and other_uocc
P', Q', R', S'	complete_any	union of any and other_uocc
κ, λ, μ, ν	obs	orbital AO basis, supports at least occupied orbitals, or more usually supports any and all of its subsets
ε	min	minimal AO basis; supports core and valence orbitals only
Α, Β, Γ, Δ	vbs	unoccupied/virtual AO basis, supports virt in dual-basis theories
Κ, Λ, Μ, Ν	dfbs	density-fitting AO basis
α, β, γ, δ	abs	auxiliary AO basis used in F12 theories
ρ, σ, τ, υ	ribs	union of obs and abs, supports other_uocc, complete_uocc, and complete_any
U	ubs	unit basis used in periodic density-fitting in Coulomb term

Public Types
enum	Type {   Type::frozen_occ = 1, Type::active = 2, Type::active_occ = 3, Type::occ = 4,   Type::active_uocc = 5, Type::frozen_uocc = 6, Type::uocc = 7, Type::totalany = 8,   Type::any = 9, Type::other_uocc = 10, Type::complete_uocc = 15, Type::complete_any = 19,   Type::obs = -1, Type::vbs = -2, Type::abs = -3, Type::ribs = -4,   Type::dfbs = -5, Type::ubs = -6, Type::min = -7 }
enum	Spin { Spin::Alpha = 1, Spin::Beta = -1, Spin::None = 0 }

Public Member Functions
	OrbitalIndex ()=default
	OrbitalIndex (OrbitalIndex const &)=default
	OrbitalIndex (OrbitalIndex &&)=default
OrbitalIndex &	operator= (OrbitalIndex const &)=default
OrbitalIndex &	operator= (OrbitalIndex &&)=default
template<typename String , typename = typename std::enable_if<not std::is_same< typename std::decay<String>::type, OrbitalIndex>::value>::type>
	OrbitalIndex (String &&symbol)
	constructs from a label More...
bool	operator== (OrbitalIndex const &) const
	check equality by comparing index and spin More...
bool	operator!= (OrbitalIndex const &) const
	check inequality by comparing index and spin More...
bool	operator< (const OrbitalIndex &) const
	comparison by index and spin More...
bool	operator> (const OrbitalIndex &) const
	comparison by index and spin More...
bool	same (const OrbitalIndex &other) const
	if the same index and name More...
const Type &	index () const
	return index More...
const Spin &	spin () const
	return spin More...
const std::wstring &	name () const
	return index name More...
bool	is_ao () const
	if atomic orbital index More...
bool	is_lcao () const
	if molecular orbital index More...
bool	is_mo_in_obs () const
	return true if is mo in obs More...
bool	is_mo_in_abs () const
	return true if is mo in abs More...
bool	is_mo_in_ribs () const
	return true if is mo in ribs More...
OrbitalIndex	mo_to_ao () const
std::string	to_ta_expression () const
	converts this index's name to a TiledArray-compatible expression More...

Static Public Attributes
static const wchar_t	frozen_occ_wchar [2] = {L'm', L'n'}
static const wchar_t	active_occ_wchar [2] = {L'i', L'l'}
static const wchar_t	occ_wchar [2] = {L'm', L'n'}
static const wchar_t	active_wchar [2] = {L'x', L'y'}
static const wchar_t	frozen_uocc_wchar [2] = {L'e', L'f'}
static const wchar_t	active_uocc_wchar [2] = {L'a', L'd'}
static const wchar_t	uocc_wchar [2] = {L'e', L'f'}
static const wchar_t	totalany_wchar [2] = {L'p', L's'}
static const wchar_t	any_wchar [2] = {L'p', L's'}
static const wchar_t	other_uocc_wchar [2] = {L'a', L'd'}
static const wchar_t	complete_uocc_wchar [2] = {L'A', L'D'}
static const wchar_t	complete_any_wchar [2] = {L'P', L'S'}
static const wchar_t	obs_wchar [4] = {L'κ', L'λ', L'μ', L'ν'}
static const wchar_t	vbs_wchar [4] = {L'Α', L'Β', L'Γ', L'Δ'}
static const wchar_t	dfbs_wchar [4] = {L'Κ', L'Λ', L'Μ', L'Ν'}
static const wchar_t	abs_wchar [4] = {L'α', L'β', L'γ', L'δ'}
static const wchar_t	ribs_wchar [4] = {L'ρ', L'σ', L'τ', L'υ'}
static const wchar_t	ubs_wchar [1] = {L'U'}
static const wchar_t	min_wchar [1] = {L'ε'}

Member Enumeration Documentation

Spin

enum mpqc::lcao::OrbitalIndex::Spin

strong

Spin types

Enumerator
Alpha
Beta
None

Type

enum mpqc::lcao::OrbitalIndex::Type

strong

Index types positive for molecular orbital index negative for atomic orbital index

Enumerator
frozen_occ
active
active_occ
occ
active_uocc
frozen_uocc
uocc
totalany
any
other_uocc
complete_uocc
complete_any
obs
vbs
abs
ribs
dfbs
ubs
min

Constructor & Destructor Documentation

OrbitalIndex() [1/3]

mpqc::lcao::OrbitalIndex::OrbitalIndex ( )

default

OrbitalIndex() [2/3]

mpqc::lcao::OrbitalIndex::OrbitalIndex ( OrbitalIndex const &  )

default

OrbitalIndex() [3/3]

mpqc::lcao::OrbitalIndex::OrbitalIndex ( OrbitalIndex &&  )

default

Member Function Documentation

index()

const Type& mpqc::lcao::OrbitalIndex::index ( ) const

inline

return index

is_ao()

bool mpqc::lcao::OrbitalIndex::is_ao

(

)

const

if atomic orbital index

is_lcao()

bool mpqc::lcao::OrbitalIndex::is_lcao

(

)

const

if molecular orbital index

is_mo_in_abs()

bool mpqc::lcao::OrbitalIndex::is_mo_in_abs

(

)

const

return true if is mo in abs

is_mo_in_obs()

bool mpqc::lcao::OrbitalIndex::is_mo_in_obs

(

)

const

return true if is mo in obs

is_mo_in_ribs()

bool mpqc::lcao::OrbitalIndex::is_mo_in_ribs

(

)

const

return true if is mo in ribs

mo_to_ao()

OrbitalIndex mpqc::lcao::OrbitalIndex::mo_to_ao

(

)

const

Default MO to AO mapping othervir, allvir, allany -> ribs everything else -> obs

name()

const std::wstring& mpqc::lcao::OrbitalIndex::name ( ) const

inline

return index name

operator!=()

bool mpqc::lcao::OrbitalIndex::operator!=

(

OrbitalIndex const &

other

)

const

check inequality by comparing index and spin

operator<()

bool mpqc::lcao::OrbitalIndex::operator<

(

const OrbitalIndex &

other

)

const

comparison by index and spin

operator=() [1/2]

OrbitalIndex& mpqc::lcao::OrbitalIndex::operator= ( OrbitalIndex &&  )

default

operator=() [2/2]

OrbitalIndex& mpqc::lcao::OrbitalIndex::operator= ( OrbitalIndex const &  )

default

operator==()

bool mpqc::lcao::OrbitalIndex::operator==

(

OrbitalIndex const &

other

)

const

check equality by comparing index and spin

operator>()

bool mpqc::lcao::OrbitalIndex::operator>

(

const OrbitalIndex &

other

)

const

comparison by index and spin

same()

bool mpqc::lcao::OrbitalIndex::same

(

const OrbitalIndex &

other

)

const

if the same index and name

spin()

const Spin& mpqc::lcao::OrbitalIndex::spin ( ) const

inline

return spin

to_ta_expression()

std::string mpqc::lcao::OrbitalIndex::to_ta_expression

(

)

const

converts this index's name to a TiledArray-compatible expression

Conversion narrows the wide characters to human-readable (narrow) char-based string by:

• converting greek letters with english equivalents
• converting prime Unicode characters with the apostrophe char

  Returns

  a std::string that can be used to compose TA DistArray annotations

Member Data Documentation

abs_wchar

const wchar_t mpqc::lcao::OrbitalIndex::abs_wchar = {L'α', L'β', L'γ', L'δ'}

static

active_occ_wchar

const wchar_t mpqc::lcao::OrbitalIndex::active_occ_wchar = {L'i', L'l'}

static

active_uocc_wchar

const wchar_t mpqc::lcao::OrbitalIndex::active_uocc_wchar = {L'a', L'd'}

static

active_wchar

const wchar_t mpqc::lcao::OrbitalIndex::active_wchar = {L'x', L'y'}

static

any_wchar

const wchar_t mpqc::lcao::OrbitalIndex::any_wchar = {L'p', L's'}

static

complete_any_wchar

const wchar_t mpqc::lcao::OrbitalIndex::complete_any_wchar = {L'P', L'S'}

static

complete_uocc_wchar

const wchar_t mpqc::lcao::OrbitalIndex::complete_uocc_wchar = {L'A', L'D'}

static

dfbs_wchar

const wchar_t mpqc::lcao::OrbitalIndex::dfbs_wchar = {L'Κ', L'Λ', L'Μ', L'Ν'}

static

frozen_occ_wchar

const wchar_t mpqc::lcao::OrbitalIndex::frozen_occ_wchar = {L'm', L'n'}

static

constant wchar_t used to map to Index

frozen_uocc_wchar

const wchar_t mpqc::lcao::OrbitalIndex::frozen_uocc_wchar = {L'e', L'f'}

static

min_wchar

const wchar_t mpqc::lcao::OrbitalIndex::min_wchar = {L'ε'}

static

obs_wchar

const wchar_t mpqc::lcao::OrbitalIndex::obs_wchar = {L'κ', L'λ', L'μ', L'ν'}

static

occ_wchar

const wchar_t mpqc::lcao::OrbitalIndex::occ_wchar = {L'm', L'n'}

static

other_uocc_wchar

const wchar_t mpqc::lcao::OrbitalIndex::other_uocc_wchar = {L'a', L'd'}

static

ribs_wchar

const wchar_t mpqc::lcao::OrbitalIndex::ribs_wchar = {L'ρ', L'σ', L'τ', L'υ'}

static

totalany_wchar

const wchar_t mpqc::lcao::OrbitalIndex::totalany_wchar = {L'p', L's'}

static

ubs_wchar

const wchar_t mpqc::lcao::OrbitalIndex::ubs_wchar = {L'U'}

static

uocc_wchar

const wchar_t mpqc::lcao::OrbitalIndex::uocc_wchar = {L'e', L'f'}

static

vbs_wchar

const wchar_t mpqc::lcao::OrbitalIndex::vbs_wchar = {L'Α', L'Β', L'Γ', L'Δ'}

static

---

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

• mpqc/chemistry/qc/lcao/expression/orbital_index.h
• mpqc/chemistry/qc/lcao/expression/orbital_index.cpp