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AVERX (average of operator X)
Pavel Novak
Institute of Physics
Prague, Czech Republic
novakp@fzu.cz
averx calculates the average value of the operator X which behaves in
the same way as the spin-orbit coupling operator: it must be nonzero
only within the atomic spheres and can be written as a product of two
operators - radial and angular:
Xr(r) and
are determined by RINDEX and LSINDEX
in the input as decribed below:
- RINDEX=1 LSINDEX=1: <X> is number of electrons inside the atomic
sphere (for
test)
- RINDEX=2 LSINDEX=1: <X> is the <1/r3> expectation value inside
the atomic sphere
- RINDEX=1 LSINDEX=2: <X> is the projection of the spin moment inside
the atomic sphere
- RINDEX=1 LSINDEX=3: <X> is the projection of the orbital moment
inside the atomic sphere
- RINDEX=3 LSINDEX=3: <X> is the orbital part of the hyperfine field
at the nucleus
- RINDEX=3 LSINDEX=5: <X> is the spin dipolar part of the hyperfine
field at the nucleus
To use the different operators, set the appropriate input. More information
and extentions to operators of similar bahaviour may be obtained directly
from P. Novak (97)
Next: Execution
Up: Programs for analysis, calculation
Previous: Input for geometry optimization:
2000-04-11