They are intended to be used to calculate (and echo on the output) the
md5 checksum of the peudopotential files in order to be able to verify their
identity/integrity when comparing calculations performed at different
times or on different machines
R. Sabatini - S. de Gironcoli
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6962 c92efa57-630b-4861-b058-cf58834340f0
for(i=0;i-len-1;i++) strHelper[i]=' '
This was probably a typo and i<len-1 was meant.
This overflow bug had a very severe consequence on one of my
machine: all negative values were parsed as being positive.
Adding a check that a maximum size of len is 256, and also the length
of strHelper/strError strings changed to 257, or the last char in
strExpression was eaten. For more detailes see the file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5517 c92efa57-630b-4861-b058-cf58834340f0
F77_FUNC (func,FUNC) for functions without underscore(s) in name
F77_FUNC_(f_nc,F_NC) for functions with underscore(s) in name
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5043 c92efa57-630b-4861-b058-cf58834340f0
wrapper and functions to allow the input of atomic coordinates.
The author of the parser is Vincenzo Lo Cicero who I wish to thank.
PLEASE READ THIS PARAGRAPH:
fortran strings and c strings are different in very subtle ways, thus I am
far from sure that it will work with all compiler. Please try this patch
on you system and report to me if it's giving strange problems!
The parser understands only +, -, *, / and ^ (power), which is more than
enough for out purposes.
At the moment a single card must not contain spaces, e.g. the following line
is correct:
Si 1/4 1/4 1/4
while the following would return an error:
Si 1 / 4 1 / 4 1 / 4
this can be improved, but I have not time now.
Additional colums are NOT parsed.
LICENCE:
The parser is copyrighted by Vincenzo Lo Cicero, originally released
under the GPL v3 licence has been relicenced under the GPL v2 in order
to be included in the Quantum-ESPRESSO code.
The author permission has been expressed in the following way by email:
``Per me va bene. Potete includere il codice nel vostro
software sotto licenza GPLv2.''
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5040 c92efa57-630b-4861-b058-cf58834340f0
Apparently the reason is insufficient stack size, but it may not be sufficient
to use command "limits" o "ulimit", because the stack size seems to be reset
either by queueing systems or by the code itself. A C routine that removes
stack limits has been added and is called at the beginning of the run.
Fixed format error in printout of parameters for Berendsen thermostat (Eduardo)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3954 c92efa57-630b-4861-b058-cf58834340f0
The include file for C routines is generated by configure,
in a way that should be very general and robust. Beware:
you need to re-run configure to regenerate include/c_defs.h
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3423 c92efa57-630b-4861-b058-cf58834340f0
F77_FUNC and F77_FUNC_ preprocessor macro . It is easy now to select the
good functions with "configure" (it is still done with -D flags though)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3416 c92efa57-630b-4861-b058-cf58834340f0
make.depend are now in the CVS and shouldn't be updated unless
needed. Configure no longer runs makedeps.sh. Type 'make depend'
to regenerate dependencies.
Remove all */make.depend files before updating!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3409 c92efa57-630b-4861-b058-cf58834340f0
Preprocessing flag __HAVE_MALLINFO, set by configure, flags machines
having the "mallinfo" structure used by the memory estimator
config.h removed: it wasn't used anywhere
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3402 c92efa57-630b-4861-b058-cf58834340f0
- elapsed_seconds substituted by cclock
- fortran version of scnds substituted by c version.
now time information is taken only through:
cclock for the real wall clock time
scnds for cpu time of the running process
defined in file clib/cptimer.c
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3400 c92efa57-630b-4861-b058-cf58834340f0
used function to get the allocated memory by a process.
Is available on Linux and AIX, and possibly on many other systems.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3207 c92efa57-630b-4861-b058-cf58834340f0
paulatto