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[ilukacevic@fizika.unios.hr]

Dear prof. Gonze,

thank You for the explanation and Your time. I understand now; actually,
if I were more skilled in fortran I should have anticipated that one.

I will try it now, to cure my inner desire, and few weeks is not such a
short time (if You catch my meaning :-)).

Thank You!

Cheers!

Igor

> 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
>>>
>>>
>>
>>
>
>