Program DipoleOp

This program computes the dipole operators onto a selected orbital. The code currently assumes that the inital state (not ionized) has a non-degenerate spatial symmetry.

Input data records

  1. iugeom, iuang, iugrd, iuanrd, iUOrbSym, iumatrep, iUDipole
  2. Multiple read data record
    1. norbg
    2. norbgdeg(norbg)
    3. iContSym, iTotalSym, iInitSym
    4. NOrbSel
    5. For i = 1, NOrbSel read:
      1. iContComp(i), iOrbSelgrp, iOrbSelcomp, CoefOrbSel(i)

Definition of the input variables

iugeom
Unit with geometry information
iuang
unit with angular grid information.
iugrd
unit with radial grid information.
iuanrd
unit with information about l cutoff regions.
iUOrbSym
unit with basis function and orbital coefficients.
iumatrep
unit with the matrix representations of the symmetry operations of the point group of the molecule.
iUDipole
unit for output of single center expanded dipole operator.
norbg
integer, number of of orbital groups.
norbgdeg(norbg)
integer, degeneracy of each orbital group.
iContSym
integer, IR of the continuum orbital.
iTotalSym
integer, IR of the total scattering state.
iInitSym
integer, IR of the initial state.
NOrbSel
integer, number of terms in formula for the dipole operator.
iContComp(i)
integer, component of the IR of the continuum orbital used in this formula.
iOrbSelgrp
integer, the orbital group of bound orbital in this formula.
iOrbSelcomp
integer, the component of the orbital group iOrbSelgrp to use in this formula.
CoefOrbSel(i)
real number, the coefficient for this formula.