MPQC  3.0.0-alpha
sc::OneBodyOper Struct Reference

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< OneBodyOperDescrdescr (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

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

(nonrelativitic) kinetic energy

nuclear (Coulomb) potential

core Hamiltonian = T+V

(electronic) Coulomb

(electronic) exchange

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

identity kernel, i.e. overlap


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

Generated at Sun Jan 26 2020 23:24:08 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.