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Subsections
HFS
The atomic hyperfine splitting is determined by the hyperfine interaction
constant
and
. In strong external magnetic fields,
the splitting is also affected by the off-diagonal hyperfine
constants
.
The hyperfine program computes the magnetic dipole and
electric quadrupole constants from MCHF wave functions.
The program requires that the orbitals of a single configuration
from the initial and final state to be mutually orthogonal.
The program structure is shown on Figure 7.37.
The configurations are analyzed for orthogonality (cfgn(), cfg01()).
factr() computes a table of logarithms of factorials.
readwt() reads the weight from .l or .j file. A number of
and
dependent factors are determined
in lsjfact(). The wave functions are read in readwfn().
The one-electron active radial integrals are determined in radial1()
and radial2(). multwt() multiplies the weights of configuration
and
. setup() transforms the occupation and coupling
for a configuration pair in a format suitable for use by tensor(),
which evaluates the reduced matrix element between arbitrarily LS
coupled configurations.
Figure 7.37:
hfs program structure.
 |
The user provides the following input data:
- Name of 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.
- Type
The following options are provided;
- only diagonal
and
factors.
- both diagonal and off-diagonal
and
factors
- only the coefficients of the radial matrix elements
For the last option all needed input data is in the
configuration input file <name>.c .
- Hyperfine parameters
The hyperfine parameters
and
can be printed out. (meaningful for pure LS terms).
- Input
The program can use wave function expansion from either an
MCHF or CI calculation.
- Number
Specifies the particular states for which the
and
factors to be calculated (when <name>.j contains more
than one state).
- Print-out
In a calculation of the
and
factors,
values of the
, and
terms are
written to the file <name>.h. Full print-out prints the
values of coefficients and radial matrix elements as well as
the contribution to the different
and
factors
for every pair of configurations.
- Tolerance for printing
In the case of a full print-out it is possible to set
a tolerance for printing. If the contribution to a term is
less than the tolerance, then it will not be printed.
- Nuclear data
The user provides:
in nuclear magnetons
in barns
which are experimental values.
The input files are described in Chapter 13.16.
The output is written to a file <name>.h .
If a full print-out is requested, the program outputs the following data
from equations (46) and (47) for a pair of configurations
and
.
The
values for which the matrix element has been calculated.
- Weight
The configuration weight
.
- Coeff
The coefficient coef
.
- Radial matrix elements
Values of the radial matrix elements
and
- A(MHz), B(MHz)
The contribution in MHz to the different
and
factors
from this pair of configurations.
Next: ISO
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2001-10-11