g98: options of "scrf=ipcm"
Hello,
only 4 parameters for the input stream
of scrf=ipcm are documented:
epsilon , the isodensity value, the nr of Phi and Theta points
but in some inputs (from the test suite of g98)
you find jobs, described "scrf with multiple(or: single) origins"
and a line like
78.3 0.001 24 12 3 F 0
ends the input.
What is the meaning of the last 3 values "3 F 0" ?
It has something to do with the "number of origins",
but I cannot see what (even reading the source code didn't help me)
Maybe a part of an output helps:
---------------------
(Enter /usr/local/g98/l117.exe)
10 Phi and 5 Theta Values Per Atom
NABMO STP ISTEP RAD NUMR CUTOFF DStMX0 MoBas?
4 5.00E-02 5 1.0E-01 20 1.0E-10 1.0E+01 F
Using single center to handle rho isosurface.
...
------
Thanks a lot for your help,
bye
Elmar
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Elmar Gerwalin , University of Kaiserslautern, Germany
gerwalin()at()rhrk.uni-kl.de
(soon: ) http://www.rhrk.uni-kl.de/~gerwalin
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