[Pw_forum] env variable for libgfortran.so.2

Ari P Seitsonen ari.p.seitsonen at iki.fi
Thu Mar 27 21:38:07 CET 2008

Dear Bill,

   It's nice to hear that there are people interested in the 
implementation of GIPAW in Quantum Espresso. Unfortunately there is a 
small inconsistency between PAW (self-consistent, in Kohn-Sham Hamiltonian 
as the "pseudo potential term") and GIPAW (only the reconstruction of the 
all-electron properties near the core, non-self-consistent) in the version 
in the CVS repository. So as a temporary fix I suggest to modify

        if ( matches ( "<PP_GIPAW_RECONSTRUCTION_DATA>", dummy ) ) then
           upf%has_gipaw = .true.
           upf%has_paw = .false.    ! <<<<<<<<<<<<<<<<<<<<<<< please add
        end if

in the 'Modules/read_upf.f90'. This is necessarily only temporarily, until 
I'll get back to office next week.

     Greetings from Manhattan/New York,


On Thu, 27 Mar 2008, William J Brouwer wrote:

> Hi Folks;
> I was excited to see that espresso has incorporated GIPAW for ab initio NMR
> and I'm in the process
> of trying it out on a RH linux system, dual core Xeon
> quick, silly question; what's the name of the env variable I need to set in
> order for espresso
> to find shared libraries like libgfortran.so.2?
> Thanks so much!
> Bill Brouwer
> Penn State Chemistry
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   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   IMPMC, CNRS & Université Pierre et Marie Curie
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

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