[Pw_forum] Pw_forum Digest, Vol 51, Issue 43

[maaly]

Dear Guido,

These are very useful two pieces of information for me. and since i have the
luxury of two options now, i
guess i will save modifying the sumpdos for some other time.  I tried the
bash scripting  because it's safer,
I modified it a lil bit to sum over all columns, and yes ! it worked.
you really helped ... thank you!






On Fri, Sep 16, 2011 at 10:32 AM, <pw_forum-request at pwscf.org> wrote:

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>   1. Re: modifying sumpdos.f90 (Guido Fratesi)
>
>
> ---------- Forwarded message ----------
> From: Guido Fratesi <fratesi at mater.unimib.it>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Date: Fri, 16 Sep 2011 08:56:11 +0200 (CEST)
> Subject: Re: [Pw_forum] modifying sumpdos.f90
> Dear Maaly,
>
> 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).
>
>         DO ie = 1, ngrid
>            READ(10, *, IOSTAT=ios ) egrid(ie), pdos(ie, 1:nspin, ifile)
>            IF (ios/=0) &
>            CALL errore("sumpdos", "reading first line in
> "//trim(file(ifile)), ie )
>         ENDDO
>
>
> 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.
>
> =========================
>
> #!/bin/bash
>
> n=0
> prefix=YOUR_PREFIX
>
> # loop over files to be summed
> for file in $prefix.pdos_atm*\(p\) ; do
>    n=$((n+1))
>    echo "including file: " $file
>
> #   get pz PDOS from file $file (spin-unpolarized: get 3rd column)
>    awk '(NR>1) {print $3}' $file > pz_$n
>
> done
>
> # get energies (1st column)
> awk '(NR>1) {print $1}' *.pdos_tot > en
>
> # paste PDOS energies, sum, write results
> paste en pz_* | awk '{tot=0; for (i=2;i<=NF;i++) {tot=tot+$i}; print $1,
> tot}' > $prefix.pdos_pz
>
> # delete temporary files
> rm pz_* en
>
> =========================
>
>
> On Wed, 14 Sep 2011, maaly wrote:
>
> Dear all,
>>
>>
>> I need to modify sumpdos.f90 to sum  one of the pdos(up) and pdos(dwn)
>> columns for selected atoms instead of summing ldos(up) and ldos(dwn)
>> and i'm not that familiar with fortran, so it will be very great if any
>> one
>> can tell me how.
>>
>>
>>
>>
>>
>> Best regards,
>>
>> Maaly Ghariballah
>> Graduate student
>> Alneelain university,sudan
>>
>>
> --
> Guido Fratesi
>
> Dipartimento di Scienza dei Materiali
> Universita` degli Studi di Milano-Bicocca
> via Cozzi 53, 20125 Milano, Italy
>
> Phone: +39 02 6448 5183
> email: fratesi at mater.unimib.it
>
>
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