[Pw_forum] Modification of sort.f90 in v-3.0

David Prendergast davegp at civet.berkeley.edu
Thu Mar 30 11:37:32 CEST 2006

Hi users,

If this issue has already been addressed, please forgive me for 
producing spam...

Please note that there is a significant change to the subroutine 
hpsort_eps in the espresso-3.0 distribution with respect to previous 
versions. (look in $ESPRESSO/flib/sort.f90)

This routine is used in ordering the list of G-vectors by magnitude 
($ESPRESSO/PW/ggen.f90) and is important for those who wish to know the 
mapping between G-vectors and wave function coefficients, as stored in 
the .save file.

Previous versions (before 3.0) contained a sort algorithm which 
reordered G-vectors even if they had the same magnitude. Please note 
that this is no cause for alarm. This had no bad effects since the 
ordering was kept consistent throughout the code. The new, modified sort 
algorithm preserves the original ordering if the magnitudes are the same.

Fixing this bug is a definite improvement, however, it would be good to 
list such a major change in the log files provided in the directory 
$ESPRESSO/Doc/.  This would allow users to more effectively update their 
own tools between new releases of espresso.


  David Prendergast
  University of California, Berkeley             phone: (510) 642-2635
  Department of Physics                          fax:   (510) 643-9473
  366 LeConte Hall #7300              email: davegp at civet.berkeley.edu
  Berkeley, CA 94720-7300       web: http://civet.berkeley.edu/~davegp

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