Added test (...untested!) for Tkatchenko-Scheffler


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10639 c92efa57-630b-4861-b058-cf58834340f0
One EXX test for structural optimization


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10640 c92efa57-630b-4861-b058-cf58834340f0
Added check on values of cosab, cosac, cosbc


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10641 c92efa57-630b-4861-b058-cf58834340f0
Minor change to init_clocks allows re-initialization - may be useful when QE
is called by an external code


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10642 c92efa57-630b-4861-b058-cf58834340f0
Not releasing this feature for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10643 c92efa57-630b-4861-b058-cf58834340f0
More explicit message, for those who do not know about solid state physics


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10644 c92efa57-630b-4861-b058-cf58834340f0
Added possibility to read command line options from an input string


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10645 c92efa57-630b-4861-b058-cf58834340f0
MPI initialization and closing made uniform: all codes start mpi by calling
"mpi_startup" (and this was already true), stop mpi by calling "mp_global_end"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10646 c92efa57-630b-4861-b058-cf58834340f0
Ooops...missing comma


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10647 c92efa57-630b-4861-b058-cf58834340f0
Simple example for computing IR/Raman espectra with ph.x from scf to final graph.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10648 c92efa57-630b-4861-b058-cf58834340f0
Cleanup of the parallel part: check if mpi is initialized moved from
mp.f90 to mp_world.f90, interface mp_comm_free used instead of direct
call to mpi_comm_free, deallocation of communicators. Should be harmless
but please check.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10649 c92efa57-630b-4861-b058-cf58834340f0
DFT+U should now work in CP together with "task groups"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10650 c92efa57-630b-4861-b058-cf58834340f0
Indices of variables ns, dns used in DFT+U aligned with PW usage


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10651 c92efa57-630b-4861-b058-cf58834340f0
Cleanup of DFT+U: penalty function stuff moved into ldaUpen.f90. Not sure 
whether it still works, since there is no test available, but it shouldn't
be worse than before, and maybe better, since I fixed two serious errors.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10652 c92efa57-630b-4861-b058-cf58834340f0
Removed circular dependency.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10653 c92efa57-630b-4861-b058-cf58834340f0
Protecting MPI calls with pragmas, now it compiles in serial. -- Happy New Year to everybody!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10654 c92efa57-630b-4861-b058-cf58834340f0
Dependencies issue fully resolved.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10655 c92efa57-630b-4861-b058-cf58834340f0
SOGGA wasn't really working


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10656 c92efa57-630b-4861-b058-cf58834340f0
DTT+U in CP: more cleanup and a little bit of speedup 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10657 c92efa57-630b-4861-b058-cf58834340f0