Describes one-body operators. More...

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

Public Types
enum	type { gamma = -1 , T = 0 , V = 1 , h = 2 , J = 3 , K = 4 , F = 5 , hJ = 6 , mu_x = 7 , mu_y = 8 , mu_z = 9 , q_xx = 10 , q_xy = 11 , q_xz = 12 , q_yy = 13 , q_yz = 14 , q_zz = 15 , pVp = 16 , pxVp_x = 17 , pxVp_y = 18 , pxVp_z = 19 , p4 = 20 , Nabla_x = 21 , Nabla_y = 22 , Nabla_z = 23 , iL_x = 24 , iL_y = 25 , iL_z = 26 , phi = 27 , dphi_x = 28 , dphi_y = 29 , dphi_z = 30 , ddphi_xx = 31 , ddphi_xy = 32 , ddphi_xz = 33 , ddphi_yy = 34 , ddphi_yz = 35 , ddphi_zz = 36 , S = 37 , invalid = 38 }
	Types of one-body operators, includes various context-dependent "projectors", such as 1-RDM, etc. More...

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

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

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 one-body operators.

OneBodyOper lists one-body operators, and provides runtime support for examining their properties, such as conversion to string and back, and construction of OneBodyOperDescr.

Member Enumeration Documentation

◆ type

enum sc::OneBodyOper::type

Types of one-body operators, includes various context-dependent "projectors", such as 1-RDM, etc.

"True" operators have type >= 0.

Enumerator
gamma	1-body reduced density matrix
T	(nonrelativitic) kinetic energy
V	nuclear (Coulomb) potential
h	core Hamiltonian = T+V
J	(electronic) Coulomb
K	(electronic) exchange
F	Fock operator.
hJ	h+J
mu_x	x component of electric dipole moment
mu_y	y component of electric dipole moment
mu_z	z component of electric dipole moment
q_xx	xx component of quadrupole moment
q_xy	xy component of quadrupole moment
q_xz	xz component of quadrupole moment
q_yy	yy component of quadrupole moment
q_yz	yz component of quadrupole moment
q_zz	zz component of quadrupole moment
pVp	$f \underline{\hat{p}} \cdot V \underline{\hat{p}}
pxVp_x	x component of $f \underline{\hat{p}} \cross V \underline{\hat{p}}
pxVp_y	y component of $f \underline{\hat{p}} \cross V \underline{\hat{p}}
pxVp_z	z component of $f \underline{\hat{p}} \cross V \underline{\hat{p}}
p4	$(\underline{\hat{p}} \cdot \underline{\hat{p}})^2$
Nabla_x	x component of Nabla operator ( $\equiv i \hat{p}_x$ )
Nabla_y	y component of Nabla operator ( $\equiv i \hat{p}_y$ )
Nabla_z	z component of Nabla operator ( $\equiv i \hat{p}_z$ )
iL_x	x component of negative imaginary part of angular momentum ( $\equiv i \hat{L}_x$ )
iL_y	y component of negative imaginary part of angular momentum ( $\equiv i \hat{L}_y$ )
iL_z	z component of negative imaginary part of angular momentum ( $\equiv i \hat{L}_z$ )
phi	electrostatic potential
dphi_x	electric field along x
dphi_y	electric field along y
dphi_z	electric field along z
ddphi_xx	electric field along x, gradient along x
ddphi_xy	electric field along x, gradient along y
ddphi_xz	electric field along x, gradient along z
ddphi_yy	electric field along y, gradient along y
ddphi_yz	electric field along y, gradient along z
ddphi_zz	electric field along z, gradient along z
S	identity kernel, i.e. overlap