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Subsections
TRANS
For transitions between states of the same parity, it often is the case
that the transitions are between levels of the same term or, possibly,
between states that have been optimized simultaneously. Under these
circumstances, the orbitals will be orthogonal, and the program trans may be used. This has been extended to arbitrarily filled
f-shells.
Figure 12.39:
trans program structure.
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When orbitals in the initial and final state are orthogonal,
the program trans may be used. This happens often to be
the case for forbidden transitions between levels of a Breit-Pauli
calculation.
The user provides the following input data:
- Name of Initial State
This program requires that the name of the sate, denoted
here as <name>, to be specified. The program expects
expects all data from <name>.c, <name>.w and either
of <name>.l, or <name>.j.
- Name of Final State
- intermediate printing (y or n) ?
The user may request more detailed printouts.
- Type
The following options are provided;
- transitions only for E(initial) < E(final) (y or n)
This option determines if the output should contain the transitions
in the order Initial State - Final State
- Default Rydberg constant (y/n)
If the answer is "y" the default value of 109729.7893 is used.
- Relativistic calculation ? (y/n)
The relativistic calculations expect <name>.j for the
expansion coefficients.
- Type of transition ? (E1, E2, M1, M2, .. or *)
- Use existing file for Angles ? (y/n)
This option allows reuse of angular data if the user decides to
rerun the calculation.
An interactive session is shown below:
# ........An E2 transition between two odd parity states........
Name of Initial State
E1
Name of Final State
E1
intermediate printing (y or n) ?
n
transitions only for E(initial) < E(final) (y or n) ?
y
Default Rydberg constant (y/n)
y
Relativistic calculation ? (y/n)
y
Type of transition ? (E1, E2, M1, M2, .. or *)
E2
Use existing file for Angles ? (y/n)
n
------------------------------------------------------------------------
trans uses the same set of input files and writes the
transition data using the same format as described for the
.ls and .lsj. The file formats are shown in
Figure 12.40:
trans IO files.
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2001-10-11