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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:

$ X =X_r(r)*X_{ls}(\vec{l},\vec{s})$

Xr(r) and $X_{ls}(\vec{l},\vec{s})$ are determined by RINDEX and LSINDEX in the input as decribed below:

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 up previous contents
Next: Execution Up: Programs for analysis, calculation Previous: Input for geometry optimization:

2000-04-11