mpqc::Operator Class Reference

Documentation

Class to represent "logical" operators used in Formula.

Note that the logical operators differ from concrete operators whose integrals are computed using integral engines. E.g. Fock operator and its siblings are not computed by the integral engine directly. Similarly, operators involving F12 correlation factors may or may not be the actual operator kernels whose integrals will be computed, e.g. the square of a Ten-no type geminal is a logical operator whose integrals will be computed by computing (scaled) Slater geminal integrals with the exponent doubled.

Dictionary of operator labels to Operator::Type values

• "" -> Operator::Type::Overlap
• "T" -> Operator::Type::Kinetic
• "V" -> Operator::Type::Nuclear
• "H" -> Operator::Type::Core
• "I" -> Operator::Type::Identity
• "O" -> Operator::Type::SphericalMultipole
• "eμ" -> Operator::Type::ElectricDipole
• "eQ" -> Operator::Type::ElectricQuadrupole
• "G" -> Operator::Type::Coulomb
• "R" -> Operator::Type::_F12 (abstract F12 correlation factor: dispatches to either Operator::Type::cGTG for a ttg-ng correlation factor or Operator::Type::TTG for a ttg correlation factor)
• "GR" -> Operator::Type::_F12_G (abstract F12 factor times the Coulomb kernel: dispatches to Operator::Type::cGTGCoulomb or Operator::Type::TTGCoulomb, respectively)
• "R2" -> Operator::Type::_F12_2 (abstract F12 correlation factor squared: dispatches to Operator::Type::cGTG2 or Operator::Type::TTG2, respectively)
• "dR2" -> Operator::Type::_F12_Del2 (norm of the gradient of the abstract correlation factor: dispatches to Operator::Type::DelcGTG2 or Operator::Type::DelTTG2, respectively)
• "STG" -> Operator::Type::STG
• "Yukawa" -> Operator::Type::Yukawa
• "J" -> Operator::Type::J (Coulomb)
• "hJ" -> Operator::Type::hJ (H + J)
• "K" -> Operator::Type::K (Exchange)
• "K(α)" -> Operator::Type::KAlpha (Exchange for alpha spin)
• "K(β)" -> Operator::Type::KBeta (Exchange for beta spin)
• "F" -> Operator::Type::Fock
• "F(α)" -> Operator::Type::FockAlpha (Fock for alpha spin)
• "F(β)" -> Operator::Type::FockBeta (Fock for beta spin)
• "CADF" -> Operator::Type::CADF (CADF Fitting Coefficents)

Public Types

enum  Type {   Type::Invalid = -1, Type::__first_1body_operator = 0, Type::Identity = 0, Type::Overlap = 1,   Type::Kinetic = 2, Type::Nuclear = 3, Type::Core = 4, Type::SphericalMultipole = 5,   Type::ElectricDipole = 6, Type::ElectricQuadrupole = 7, Type::__last_1body_operator = 7, Type::__first_fock_operator = 32,   Type::J = 32, Type::K = 33, Type::KAlpha = 34, Type::KBeta = 35,   Type::Fock = 36, Type::FockAlpha = 37, Type::FockBeta = 38, Type::hJ = 39,   Type::__last_fock_operator = 39, Type::__first_2body_operator = 127, Type::CADF = 127, Type::Coulomb = 128,   Type::_F12 = 129, Type::_F12_2 = 130, Type::_F12_G = 131, Type::_F12_Del2 = 132,   Type::cGTG = 133, Type::cGTG2 = 134, Type::cGTGCoulomb = 135, Type::DelcGTG2 = 136,   Type::TTG = 137, Type::TTG2 = 138, Type::TTGCoulomb = 139, Type::DelTTG2 = 140,   Type::STG = 141, Type::Yukawa = 142, Type::__last_2body_operator = 142 }

Public Member Functions

Operator ()

Operator (Operator const &)=default

Operator (Operator &&)=default

Operator & operator= (Operator const &)=default

Operator & operator= (Operator &&)=default

Operator (std::wstring op_id)

const Type & type () const

void set_type (const Type &type)

set oper_ More...

const std::wstring oper_string () const

return string that correspond to oper_ More...

bool is_onebody () const

check if oper_ is one body operator More...

bool is_twobody () const

check if oper_ is two body operator More...

bool is_fock () const

check if oper_ is fock operator More...

bool is_jk () const

check if oper_ is J or K operator More...

bool is_abstract (Type type) const

bool is_abstract () const

check if this is an abstract operator More...

bool operator== (Operator const &other) const

equality check by comparing oper_ and options_ More...

bool operator!= (Operator const &other) const

equality check by comparing oper_ and options_ More...

bool operator< (const Operator &other) const

comparison by comparing oper_ and options_ More...

Static Public Attributes

static const std::unordered_map< std::wstring, Type > one_body_operation

static const std::unordered_map< std::wstring, Type > two_body_operation

static const std::unordered_map< std::wstring, Type > fock_operation

static const std::map< Type, std::wstring > oper_to_string

maps Operator::Type to string id More...

Member Enumeration Documentation

Type

enum mpqc::Operator::Type

strong

Operator types

Enumerator
Invalid
__first_1body_operator
Identity
Overlap
Kinetic
Nuclear
Core
SphericalMultipole
ElectricDipole
ElectricQuadrupole
__last_1body_operator
__first_fock_operator
J
K
KAlpha
KBeta
Fock
FockAlpha
FockBeta
hJ
__last_fock_operator
__first_2body_operator
CADF
Coulomb
_F12
_F12_2
_F12_G
_F12_Del2
cGTG
cGTG2
cGTGCoulomb
DelcGTG2
TTG
TTG2
TTGCoulomb
DelTTG2
STG
Yukawa
__last_2body_operator

Constructor & Destructor Documentation

Operator() [1/4]

mpqc::Operator::Operator ( )

inline

Operator() [2/4]

mpqc::Operator::Operator ( Operator const &  )

default

Operator() [3/4]

mpqc::Operator::Operator ( Operator &&  )

default

Operator() [4/4]

mpqc::Operator::Operator

(

std::wstring

op_id

)

Constructor

Parameters

op_id

string id of operator

See also

oper_to_string

Member Function Documentation

is_abstract() [1/2]

bool mpqc::Operator::is_abstract

(

)

const

check if this is an abstract operator

is_abstract() [2/2]

bool mpqc::Operator::is_abstract

(

Operator::Type

type

)

const

check if a type is abstract

Parameters

[in]

type

an Operator::Type object

Returns

true if type is abstract, i.e. does not correspond to a concrete integral type; see, for example, Type::_F12

is_fock()

bool mpqc::Operator::is_fock

(

)

const

check if oper_ is fock operator

is_jk()

bool mpqc::Operator::is_jk

(

)

const

check if oper_ is J or K operator

is_onebody()

bool mpqc::Operator::is_onebody

(

)

const

check if oper_ is one body operator

is_twobody()

bool mpqc::Operator::is_twobody

(

)

const

check if oper_ is two body operator

oper_string()

const std::wstring mpqc::Operator::oper_string

(

)

const

return string that correspond to oper_

operator!=()

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

inline

equality check by comparing oper_ and options_

operator<()

bool mpqc::Operator::operator<

(

const Operator &

other

)

const

comparison by comparing oper_ and options_

operator=() [1/2]

Operator& mpqc::Operator::operator= ( Operator &&  )

default

operator=() [2/2]

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

default

operator==()

bool mpqc::Operator::operator==

(

Operator const &

other

)

const

equality check by comparing oper_ and options_

set_type()

void mpqc::Operator::set_type ( const Type &  type )

inline

set oper_

type()

const Type& mpqc::Operator::type ( ) const

inline

operator accessor

Returns

the operator

Member Data Documentation

fock_operation

const std::unordered_map<std::wstring, Type> mpqc::Operator::fock_operation

static

one_body_operation

const std::unordered_map<std::wstring, Type> mpqc::Operator::one_body_operation

static

maps of string to operators and option vice versa

oper_to_string

const std::map< Operator::Type, std::wstring > mpqc::Operator::oper_to_string

static

Initial value:

= {
    {Type::Overlap, L""},      {Type::Kinetic, L"T"},
    {Type::Nuclear, L"V"},     {Type::Core, L"H"},
    {Type::Coulomb, L"G"},
 
    
    {Type::_F12, L"R"},        {Type::_F12_2, L"R2"},
    {Type::_F12_G, L"GR"},     {Type::_F12_Del2, L"dR2"},
    
    {Type::cGTG, L"R"},        {Type::cGTG2, L"R2"},
    {Type::cGTGCoulomb, L"GR"},{Type::DelcGTG2, L"dR2"},
    
    {Type::TTG, L"R"},         {Type::TTGCoulomb, L"GR"},
    {Type::TTG2, L"R2"},       {Type::DelTTG2, L"dR2"},
 
    
    {Type::STG, L"STG"},         {Type::Yukawa, L"Yukawa"},
 
    {Type::J, L"J"},
    {Type::hJ, L"hJ"},         {Type::K, L"K"},
    {Type::KAlpha, L"K(α)"},   {Type::KBeta, L"K(β)"},
    {Type::Fock, L"F"},        {Type::FockAlpha, L"F(α)"},
    {Type::FockBeta, L"F(β)"}, {Type::CADF, L"CADF"},
    {Type::Identity, L"I"},    {Type::SphericalMultipole, L"O"},
    {Type::ElectricDipole, L"eμ"}, {Type::ElectricQuadrupole, L"eQ"}}

maps Operator::Type to string id

two_body_operation

const std::unordered_map<std::wstring, Type> mpqc::Operator::two_body_operation

static

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

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