[Q-e-developers] Undefined variables in espresso

[Filippo Spiga]

Dear Vittorio,

On Jun 10, 2013, at 2:47 PM, Vittorio Zecca <zeccav at gmail.com> wrote:
> In addusdens.f90 line 104 there is a shape mismatch because tbecsum
> has one element,
> while becsum has four.

'tbecsum' is a one-dimentional array created to 'store' values of 'becsum' varying 'nspin_mag' (latest dimension of a three-dimensional array). It can have only one or two or four elements (it depends by the input case, see modules/noncol.f90). I said that 'becsum' is a three-dimensional array because inside the routine 'addusdens_g' the array 'becsum' comes from USPP (Modules/uspp.f90). If you look at the file you will see at line 136-137 that 'becsum' is defined as …

  REAL(DP), ALLOCATABLE :: &
       becsum(:,:,:)           ! \sum_i f(i) <psi(i)|beta_l><beta_m|psi(i)>

Dimensions across these arrays seems consistent to me. Searching across the source code I can find some four-dimensional "becsum"-like arrays but they also have different names…

Carlo? Paolo? Anything to add?

Regards,
Filippo

--
Mr. Filippo SPIGA, M.Sc.
http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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