Error in the format while writing pdos.xml with spin

Bug #1647073 reported by Javier Junquera
10
This bug affects 2 people
Affects Status Importance Assigned to Milestone
Siesta
Fix Released
High
Nick Papior
4.1
Fix Released
High
Nick Papior

Bug Description

Siesta version: trunk-587
Operating System: MacOS Sierra
Compiler: fortran

The following error is obtained at the time of writing the pdos.xml file:

At line 451 of file /Users/javier/Code/Launchpad/siesta/Src/wxml/m_wxml_core.f90 (unit = 12, file = 'pdos.xml')
Fortran runtime error: Missing initial left parenthesis in format
r6

It is related with the fact that the format "r6" is specified in pdos.F at the time of writing the PDOS on a given orbital in a spin polarised calculation.

          case ( 2 )
             tmp(1:2*nhist-1:2) = dpr(1:nhist,i,1)*eV
             tmp(2:2*nhist:2) = dpr(1:nhist,i,2)*eV
             call xml_AddArray(xf,tmp(1:2*nhist),format="r6")

The format "r6" is not properly understood in the subroutine xml_AddArray_real_dp (file m_wxml_core.f90), in particular in the lines:

      if (present(format)) then
         write(xf%lun,format) a
      else

The code is expecting something under quotes at the time of specifying the format.

The same error is expected everytime this kind of format is specified.

Revision history for this message
Javier Junquera (javier-junquera) wrote :
Revision history for this message
Nick Papior (nickpapior) wrote :

Thanks, fixed.

Nick Papior (nickpapior)
Changed in siesta:
status: New → Fix Committed
assignee: nobody → Nick Papior (nickpapior)
importance: Undecided → High
Revision history for this message
Alberto Garcia (albertog) wrote :

Sorry about this. I had added code to reproduce the "r6" FoX extension in the 'str' routine, but
not in the array interface.

The fix is fine.

Nick Papior (nickpapior)
Changed in siesta:
milestone: none → 4.1-b3
Changed in siesta:
status: Fix Committed → Fix Released
Nick Papior (nickpapior)
Changed in siesta:
status: Fix Released → Fix Committed
Nick Papior (nickpapior)
Changed in siesta:
status: Fix Committed → Fix Released
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