[Wien] x lstart -sigma: key Print/No doesn't work

[Tran, Fabien]

Hello,

There was a recent question about that:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-May/030634.html
Relevant for you is this:

In order to generate case.sigma with selected (semicore/valence) orbitals,
you need to replace N by P in case.inst (not in case.inst_sigma) next to
the selected orbitals and execute "x lstart" without -sigma.
"x lstart -sigma" is used to generate case.sigma with all
semicore/valence orbitals without having to replace all N by P in case.inst.

FT

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Lyudmila Dobysheva <lyuka17 at mail.ru>
Sent: Wednesday, May 6, 2020 4:08 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] x lstart -sigma: key Print/No doesn't work

Dear all,

I am understanding something wrong with making a difference plot of
electron density. Manual says that some orbitals can be chosen using key
P or N (print or no) in case.inst, than program lstart copies it to
case.inst_sigma, and makes the file case.sigma that later will be
subtracted from the scf electron density by lapw5.
But I see that x lstart replaces all N with P, and the file case.sigma
is always the same.
Here are the lines from x_lapw:
-------------------------
if ($?sigma) then
#  if(  -z $file.inst_sigma ) then
     sed "s/ N/ P/" $file.inst >$file.inst_sigma
#  endif
-------------------------

man sed tells:
-------------------------
s/regexp/replacement/     Attempt  to  match  regexp  against the
pattern space.  If successful, replace that portion matched with
replacement.
-------------------------

Why is here this replacing and simple copy?

Best wishes to all and good health.
Lyudmila Dobysheva
------------------
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
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