[Pw_forum] cpmd2upf.f90 file

[Paolo Giannozzi]

On Tuesday 04 May 2004 11:01, Dariusz Chrobak wrote:

> [...] after small modification of the cpmd2upf.f90 file :
>
> (from line number 154)
> else if (matches ("&NLCC", trim(line)) ) then
>           found=found+1       <---- added line
>      nlcc_ = .true.
>      read (iunps, '(a)') line
>      if (.not. matches ("NUMERIC", trim(line)) ) &
>           call errore('read_cpmd','core-correction not allowed',1)
>      read(iunps, *) mesh_
>      allocate (rho_atc_(mesh_))
>      read(iunps, * ) (r_(i), rho_atc_(i), i=1,mesh_)
>
> compiled program seems to work well.
>
> What do you think about  this change?

you are right: the code performs a check on the number of
fields found in the cpmd file, but the core-correction field
wasn't counted. It will be fixed soon. Thank you

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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