[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.
--
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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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