[Wien] Small bug in lstart.f
Valerio Bellini
vbellini at unimo.it
Thu Nov 6 20:27:15 CET 2003
Dear all,
I found a small bug in the lstart.f subroutine,
when it calculates the total core charge inside the
sphere..
Line 410: it says
CALL SOMM (DR,Dp,DQ,DPAS,CTEST1,0,NP0)
but...ctest1 is not defined!!
and for certain compiler undefined variables are NOT
set to zero by default (e.g. for the ifc compiler,
one should use the option `-zero' to achieve that)
Since for the total core charge calculated two lines above
`ctest' is given a value of 1.d0, I guess one
should define ctest1 equal to 1.d0 too.
In any case it does not change much if it is zero, but
the important thing is that the code does not fish into the memory
and get strange values..
best regards,
Valerio
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Valerio Bellini
INFM-S3 National Research Center on nanoStructures and bioSystems at Surfaces
and Department of Physics, University of Modena and Reggio Emilia
Via Campi 213/A, 41100 Modena, Italy.
Phone: ++39 059 2055301
Fax: ++39 059 374794
E-mail: vbellini at unimo.it
WWW: http://www.s3.infm.it
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