[Q-e-developers] Undefined variables in espresso

[Paolo Giannozzi]

On Apr 11, 2010, at 22:27 , Vittorio Zecca wrote:

> 1) In HINIT0.f90 line 57 IGK is undefined.
>     I fixed this one putting INTENT(INOUT) IGK in GK_SORT and  
> zeroing IGK after
> its allocation in ALLOCATE_NPUT.f90

correct. Better to leave it as intent(out) and zero it inside  
gk_sort. Same for gk,
by the way.

> 2) In V_OF_RHO.f90 line 620 V is undefined. My fix: INTENT(INOUT) V in
> V_OF_RHO and GRADCORR.f90.

correct, but I think it should be sufficient to set it to intent 
(inout) in gradcorr.f90,
as it should be (intent(out) there is just wrong)

> Also, in SCF_MOD.f90 RHO%OF_R=0 after its allocation

this should not be needed: rho%of_r should be always initialized to 0

> 3) In ADD_VUSPSI.f90 line 172 HPSI is undefined. I put INTENT 
> (INOUT) HPSI there.

correct: again, intent(out) is plain wrong

> 4) In ROTATE_WFC_K.f90 line 104 AUX is undefined. To fix this one I  
> put
> INTENT(INOUT) HPSI in H_PSI.f90

I think it is preferrable to let hpsi intent(out) and to initialize  
all components
(including those that are not used) inside h_psi.f90

> 5) In S_PSI.f90 line 48 PSI is undefined. I put INTENT(INOUT) WFCATOM
> in ATOMIC_WFC.f90

as above: better let it intent(out), initialize to 0 inside  
atomic_wfc.f90

Thank you again

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