Describes two-body operators. More...

#include <chemistry/qc/basis/operator.h>

Public Types
enum	type { eri =0, r12 =1, r12t1 =2, r12t2 =3, r12_0_g12 =4, r12_m1_g12 =5, t1g12 =6, t2g12 =7, g12t1g12 =8, g12p4g12_m_g12t1g12t1 =9, anti_g12g12 =10, delta =11 }
	types of known two-body operators More...

Static Public Member Functions
static Ref< TwoBodyOperDescr >	descr (TwoBodyOper::type t)
	Returns a descriptor for integral type t.

static std::string	to_string (type t)
	converts type to string representation

static type	to_type (const std::string &key)
	converts string representation to type

Static Public Attributes
static int	max_ntypes
	The max number of such types.

Detailed Description

Describes two-body operators.

TwoBodyOper lists two-body operators, and provides runtime support for examining their properties, such as conversion to string and back, and construction of TwoBodyOperDescr.

Member Enumeration Documentation

◆ type

enum sc::TwoBodyOper::type

types of known two-body operators

Enumerator
eri	two-body Coulomb $1/r_{12}$
r12	interelectronic distance $r_{12}$
r12t1	$[r_{12},\hat{T}_1]$
r12t2	$[r_{12},\hat{T}_2]$
r12_0_g12	(contracted) Gaussian geminal, $g_{12} \equiv \sum_i c_i \exp[- \alpha_i r_{12}^2 ]$
r12_m1_g12	(contracted) Gaussian geminal over Coulomb, $r_{12}^{-1} g_{12}$
t1g12	$[\hat{T}_1, g_{12}]$
t2g12	$[\hat{T}_2, g_{12}]$
g12t1g12	$[ g_{12}, [\hat{T}_1, g_{12}] ]$
g12p4g12_m_g12t1g12t1	$[g_{12}, [\hat{p}^4_1 + \hat{p}^4_2, g_{12}]] - 2 [g_{12}, [\hat{T}_1 + \hat{T}_2, g_{12}]](\hat{T}_1 + \hat{T}_2)$
anti_g12g12	anti_g12g12
delta	$\delta_3({\bf r}_1 - {\bf r}_2)$

The documentation for this struct was generated from the following file:

src/lib/chemistry/qc/basis/operator.h

Public Types

Static Public Member Functions

Static Public Attributes

Detailed Description

Member Enumeration Documentation

◆ type