The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Igor,

On 04 Jan 2010, at 18:35, ilukacevic@fizika.unios.hr wrote:

> Dear prof. Gonze,
>
> When I try to make all, then the previous error doesn't show, but I  
> get
>
>
> anaddb.F90:231.1:
>
> abs(rprim(1,2))=half when brav/=1
> 1
> Error: Unclassifiable statement at (1)
> make[3]: *** [anaddb-anaddb.o] Error 1
> make[3]: Leaving directory `/home/igor/test/abinit-5.8.4/src/98_main'
> make[2]: *** [all-recursive] Error 1
> make[2]: Leaving directory `/home/igor/test/abinit-5.8.4/src'
> make[1]: *** [all-recursive] Error 1
> make[1]: Leaving directory `/home/igor/test/abinit-5.8.4'
> make: *** [all] Error 2
>
>
> Could it be that there is smth wrong with this line. I notice that  
> "half"
> is nowhere defined above in the anaddb.F90 (unless it is defined in
> fortran).

half is defined in src/10_defs/defs_basis.F90 , that is accessed from  
anaddb.F90 by

 use defs_basis

Actually, what happened is that the line that start with
> > !  Renormalize rprim to possibly
has been folded in my mail to less than 80 characters !!
Indeed, the string

> abs(rprim(1,2))=half when brav/=1

that induces complaints from the compiler is simply the continuation  
of the comment line started by    "! Renormalize ".

Hoping this is OK for you to get it working ...
Otherwise, do not worry, this will come with ABINITv6.0 , in a few  
weeks  ...

Best regards,
Xavier




> Igor
>
> > Dear Igor,
> >
> > On 04 Jan 2010, at 13:11, ilukacevic@fizika.unios.hr wrote:
> >
> > > Dear prof. Gonze,
> > >
> > > thank You for Your suggestion. Anaddb works with it.
> > >
> > > If You don't mind, could You give me a deeper explanation why this
> > > happens? Is
> > > it a thing with a mrgddb code, which could be changed within it?
> > anaddb was rather restrictive.
> > Actually, I just improved it. Could you try whether it works with the
> > modification below
> > using your non-modified DDB  ?
> >
> > Best wishes,
> > X.
> >
> > ----------------------------------------------------------------
> > Modifications for src/98_main/anaddb.F90
> >
> > (1) Declare
> > real(dp) :: factor
> >
> > (2) Insert around line 282 (between the call to rdddb9 and the call  
> > to
> > mkrdim) :
> >
> >  if(anaddb_dtset%brav/=1)then
> > !  Renormalize rprim to possibly satisfy the constraint
> > abs(rprim(1,2))=half when brav/=1
> >    if(abs(rprim(1,2))<tol6)then
> >      write(message, '(4a,i6,7a)' )ch10,&
> > &     ' anaddb : ERROR -',ch10,&
> > &     '  The input DDB value of brav is',anaddb_dtset%brav,',',ch10,&
> > &     '  and the one of rprim(1,2) is zero.',ch10,&
> > &     '  These are incompatible',ch10,&
> > &     '  Action : check the value of brav and rprim(1,2) in your  
> > DDB.'
> >      call wrtout(std_out,message,'COLL')
> >      call leave_new('COLL')
> >    endif
> >    factor=abs(rprim(1,2))*two
> >    acell(:)=acell(:)*factor
> >    rprim(:,:)=rprim(:,:)/factor
> >  endif
> >
> >
> > Recompile, and test ...
> >
> >
> >
> > > Thank You!
> > >
> > > Igor Lukacevic