<div dir="ltr"><div>Dear Guido,</div>
<div> </div>
<div>These are very useful two pieces of information for me. and since i have the luxury of two options now, i<br>guess i will save modifying the sumpdos for some other time. I tried the bash scripting because it's safer, </div>
<div>I modified it a lil bit to sum over all columns, and yes ! it worked.<br></div>
<div>you really helped ... thank you!</div>
<div> </div>
<div> </div>
<div> </div>
<div><br><br> </div>
<div class="gmail_quote">On Fri, Sep 16, 2011 at 10:32 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br>
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When replying, please edit your Subject line so it is more specific<br>than "Re: Contents of Pw_forum digest..."<br><br>Today's Topics:<br><br> 1. Re: modifying sumpdos.f90 (Guido Fratesi)<br><br><br>---------- Forwarded message ----------<br>
From: Guido Fratesi <<a href="mailto:fratesi@mater.unimib.it">fratesi@mater.unimib.it</a>><br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Date: Fri, 16 Sep 2011 08:56:11 +0200 (CEST)<br>
Subject: Re: [Pw_forum] modifying sumpdos.f90<br>Dear Maaly,<br><br>as a first and simple modification, you could change what is read from the file. The key line is the READ statement below, which puts the contents of column1 into egrid, of column2 into pdos(up) and column3 into pdos(dw) (if nspin==2) (from file sumpdos.f90).<br>
<br> DO ie = 1, ngrid<br> READ(10, *, IOSTAT=ios ) egrid(ie), pdos(ie, 1:nspin, ifile)<br> IF (ios/=0) &<br> CALL errore("sumpdos", "reading first line in "//trim(file(ifile)), ie )<br>
ENDDO<br><br><br>Learning Fortran would be of help by sure. Still, you might find more convenient to use some scripting to perform some simple yet very specific operations as the one you mention here. As an example, let me write below a bash script I recently used to sum the p_z-PDOS.<br>
<br>=========================<br><br>#!/bin/bash<br><br>n=0<br>prefix=YOUR_PREFIX<br><br># loop over files to be summed<br>for file in $prefix.pdos_atm*\(p\) ; do<br> n=$((n+1))<br> echo "including file: " $file<br>
<br># get pz PDOS from file $file (spin-unpolarized: get 3rd column)<br> awk '(NR>1) {print $3}' $file > pz_$n<br><br>done<br><br># get energies (1st column)<br>awk '(NR>1) {print $1}' *.pdos_tot > en<br>
<br># paste PDOS energies, sum, write results<br>paste en pz_* | awk '{tot=0; for (i=2;i<=NF;i++) {tot=tot+$i}; print $1, tot}' > $prefix.pdos_pz<br><br># delete temporary files<br>rm pz_* en<br><br>=========================<br>
<br><br>On Wed, 14 Sep 2011, maaly wrote:<br><br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">Dear all,<br><br><br>I need to modify sumpdos.f90 to sum one of the pdos(up) and pdos(dwn)<br>columns for selected atoms instead of summing ldos(up) and ldos(dwn)<br>
and i'm not that familiar with fortran, so it will be very great if any one<br>can tell me how.<br><br><br><br><br><br>Best regards,<br><br>Maaly Ghariballah<br>Graduate student<br>Alneelain university,sudan<br><br></blockquote>
<br>-- <br>Guido Fratesi<br><br>Dipartimento di Scienza dei Materiali<br>Universita` degli Studi di Milano-Bicocca<br>via Cozzi 53, 20125 Milano, Italy<br><br>Phone: +39 02 6448 5183<br>email: <a href="mailto:fratesi@mater.unimib.it" target="_blank">fratesi@mater.unimib.it</a><br>
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