Bug, courtesy of Uri Argaman


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10810 c92efa57-630b-4861-b058-cf58834340f0
Taming the beats is never gonna be easy... make.sys for CPU and CPU+GPU CRAY XK7 TITAN (ORNL) -- PGI compiler

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10811 c92efa57-630b-4861-b058-cf58834340f0
USEd variables explicitly defined


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10812 c92efa57-630b-4861-b058-cf58834340f0
Added possibility to make STM iso-height plots (Cepellotti and Pividore).
Still untested and undocumented


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10813 c92efa57-630b-4861-b058-cf58834340f0
Not sure what the "set key 11,6.5" gnuplot command was supposed to do.
In any case, this syntax is flaged as incorrect by my verison of gnuplot


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10814 c92efa57-630b-4861-b058-cf58834340f0
pmw.x wasn't honoring "-inp" command-line option (and example 5 wasn't working) 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10815 c92efa57-630b-4861-b058-cf58834340f0
More bugs in the calculation of DOS in QHA, courtesy of Uri Argaman


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10816 c92efa57-630b-4861-b058-cf58834340f0
Incorrect allocation of auxiliary array when reading xml data file was 
triggering a completely unrelated "not orthogonal operation" error message!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10817 c92efa57-630b-4861-b058-cf58834340f0
Updated example scripts


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10818 c92efa57-630b-4861-b058-cf58834340f0
Poormanwannier was poorer than usual due to missing allocation of variable
swfatom (no longer kept allocated) - still some work needed to adapt it
to recent DFT+U changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10819 c92efa57-630b-4861-b058-cf58834340f0
Yet another bug with a rather surprising effect: it made D3 crash with 
'not orthogonal operation' message!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10820 c92efa57-630b-4861-b058-cf58834340f0
Missing broadcast variable U_projection (it disappeared after merging of espresso-datafile).
GS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10821 c92efa57-630b-4861-b058-cf58834340f0
Currently read_file does not stop if an error code is generated while reading
the xml data file. Not sure this is a great idea. In any case, I think it is
wise to stop in case of error until the reason for the original behavior is
clarified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10822 c92efa57-630b-4861-b058-cf58834340f0
Incorrect call to grid_scatter in the serial case. Maybe it would be easier to 
extend grid_scatter to th serial case?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10823 c92efa57-630b-4861-b058-cf58834340f0
New version of the CIF to QE input converter, courtesy of Carlo Nervi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10824 c92efa57-630b-4861-b058-cf58834340f0
The initialization of XSpectra (read_file) is now the same of 
QE so that it is not necessary to carry out additional update
eache time the PW/read_file.f90 is changed. I have also
fixed bugs with the lda+u case that was not working
anymore after the recent changes in dft+u routines.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10825 c92efa57-630b-4861-b058-cf58834340f0
Changed name in the end soubroutine, forgot in my
previous comment


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10826 c92efa57-630b-4861-b058-cf58834340f0
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10827 c92efa57-630b-4861-b058-cf58834340f0
Yet another problem with Hubbard U after recent changes: bad dimensios


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10828 c92efa57-630b-4861-b058-cf58834340f0
The possibility of reading reconstructio files from paratec
is now obsolete and completely useless.
I removed it.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10829 c92efa57-630b-4861-b058-cf58834340f0