Hi, All,
When calculating partial DOS, usually px,py,pz, are used. Is it possible to
use a new basis set like px+py, px-py and pz.
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Dr. Fecher,
Oops, you are right. My logical expression was not correct. It should
have been a less than or equal (i .LE. IEMAX .or. .NOT. EOF(32)).
However, I would use your logical expression of (.not. (eof(32) .or.
i.gt.iemax)), since it matches the thought process.
Regarding 1) and 2), I
you like to have the do while loop executed
if i does not exceed iemax and the end of file is not reached
what means (.not. (eof(32) .or. i.gt.iemax)) or similar by making use of the
logical rules.
if the dimensioning is a problem then I would preffer to
1) read in first the number nmax of datas
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