Command DumpIdy

Command format

DumpIdy File Energy [NumRot (IAxis (i), RotAngle(i), i = 1, NumRot)]

or

DumpIdyAll File [NumRot (IAxis (i), RotAngle(i), i = 1, NumRot)]

This command reads in the photoionization matrix elements in file File and writes them out to standard output, and optionally to a file. The matrix elements, as written out, are expanded in terms of the complex valued spherical harmonics. An optional set of rotations can also be performed before the matrix elements are written. This is in the same form as the rotations in RotateForm. If the record IPot is not present or if Energy < 0, then the raw matrix elements in atomic unis are written out for continuum energy ABS(Energy) without including the Coulomb phase. If IPot is present and Energy > 0, then the matrix elements are scaled so that the sum of the squares will give the cross section in MBarn and the phases are the correct total phases.

When using the DumpIdyAll form, the Energy is not read, and all energies are written out without the symmetry information and the dipole matrix elements are in atomic units without scaling to Mbarns.

If the DumpOut file is defined using the FileName command, then the data is also written to that file.

For the DumpIdy command the output format is

The format of the data written on File when the format with Energy present is as follows At the start of each file there is a one line of label of the form

DumpIdy Kinetic Energy 0.120000 Photon Energy 9.700000 Scale = 0.16957984E+01 0.47572186E+01

The matrix elements are then written in groups that are identified by the symmetry of the calculation, for example from the Butyne file

0.1200000000E+00 0.9700000000E+01
3
'E' 'E' 'A2'
3 3 2
16 2 -100
-1 1 0 1 1 -0.25544079E-01 -0.39310810E-01
1 1 0 1 1 0.46816200E-01 -0.24664160E-02
....
....
....
0 -1 0 0 0 0.00000000E+00 0.00000000E+00

• In line 1 the kinetic energy (0.12 eV) and photon energy (9.7 eV) are given (An assumed IP of 9.58 eV was used)
• In line 2 the number of symmetry types in the point group of the molecule is given (3 for D3, i.e. A1, A2, and E)
• In line 3 the symmetry types of the continuum electron (E), the ion state (E) and total state (continuum plus ion TARGET, A2) are given
• In line 4 the same information using a numerical representation is given (3 for E, 3 for E, and 2 for A2)
• In line 5 are the maximum continuum l, (16), the dimensionality of the target state representation (nrdimTarg=2 for E), and an unused integer (-100)
• In lines 6, 7, 8, ..., are the complex valued dipole matrix elements. These are given for the electron angular state and dipole operators written in terms of the usual complex valued spherical harmonics. Each line has the form m, l, mu, ip, it, TR, TI

where

• l,m describe the outgoing photoelectron state, when l=-1, this signals that there are no more matrix elements of this symmetry type.
• mu is the dipoleoperator (+1,0,-1)
• ip = 1 for length form and = 2 for the velocity form
• it = 1, 2, .., nrdimTarg, is which target state is being ionized, e.g. for an E state it=1 would be the Ex state, and it=2 would be the Ey state.
• (TR,TI) are the real and imaginary parts of the dipole matrix element.

When IPot is present, the matrix elements are normalized so that for form each, length or velocity, i.e. a given VALUE of ip, the sum of the square of all matrix elements divided by three gives the total cross section in Mbarns.

For the DumpIdyAll form, the format is

0.1200000000E+00 -1 1 0 1 1 -0.25544079E-01 -0.39310810E-01
0.1200000000E+00 1 1 0 1 1 0.46816200E-01 -0.24664160E-02
....
....
....

where the first number in each row is the photoelectron kinetic energy in eV, with the other numbers as defined above. So that each line has the form eKE, m, l, mu, ip, it, TR, TI, where eKE is the photoelectron matrix element and (TR,TI) are the the real and imaginary parts of the dipole matrix elements in atomic units including the Coulomb phase. These matrix are not scaled so that the sum of the squares gives the total cross section in Mbarn.

Optional data records used

• IPot, the ionization potential in eV.
• SourceGetDataRecordDef.f90.html#NoCoulPhase NoCoulPhase, flag to suppress the Coulomb phase on the dumped matrix elements