[Q-e-developers] Undefined variables in espresso

[Paolo Giannozzi]

On Apr 14, 2010, at 10:43 , Vittorio Zecca wrote:

> 1) Example08: In S_PSI.f90 line 48 PSI undefined. My fix to zero
> WFCATOM after its allocation in PROJWFC.f90

this was fixed in the last commit: wfcatom is initialized in atomic_wfc

> 2) Example02: In SAVE_PH_INPUT.f90 LIST and ATOMO undefined. My fix is
> to zero them in ALLOCATE_PART.f90 after their allocation

ok

> 3) Example03: In SYMM_BASE.f90 line 729 IRT is undefined. My fix is to
> zero it after its allocation.

ok

> 4) Example04: In SAVE_IN_CBANDS.f90 line 41 DR2 is undefined. My fix
> is to zero it in PW/ELECTRONS.f90

ok (at the very beginning)

>
> 5) Example13: In ROTATE_WFC_K.f90 line 68 PSI is undefined. What is  
> the fix?

hard to say

> 6) Example18 and others: In FFT_TYPES.f90 line 531 STW is undefined.
> INTENT(OUT) changed to INOUT and zero it in STICK_BASE after its
> allocation.

serial execution? I think it is sufficient to set stw to zero at the  
beginning of
sticks_maps_scalar

> 7) Example33 and 34: In COMPUTE_DEFF.f90 line 18 DEEQ is undefined. I
> zeroed it after its allocation in ALLOCATE_NLPOT.

this happens in VdW. I don't think it is worth to fix it.

> Can you confirm my findings and my fixes? What is the fix for  
> problem 5?

no idea. Some components are not properly initialized (but they are  
never
used, like in all other cases) but it is hard to find where without  
the possibility
to reproduce the problem

Thank you again

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222