Small change to script.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10463 c92efa57-630b-4861-b058-cf58834340f0
Some change to the logic of generate_k_along_lines.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10464 c92efa57-630b-4861-b058-cf58834340f0
Added partial support to the use of k points label in the Brillouin zone.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10465 c92efa57-630b-4861-b058-cf58834340f0
Example script modified to use the new feature.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10466 c92efa57-630b-4861-b058-cf58834340f0
Temporary (?) fix of bug 104. This instruction should not be needed,
but pw_readfile fill the buffer, not evc.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10467 c92efa57-630b-4861-b058-cf58834340f0
A few comments


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10468 c92efa57-630b-4861-b058-cf58834340f0
Implemented XDM in PW. The new xdm_dispersion.f90 file (xdm_module
module) contains the energy_xdm function that is executed after the
SCF cycle. The XDM energy is added on top of the SCF energy, much like
in the DFT-D2 implementation. Forces and stresses are also
computed. 

Three new keywords now available in &system: xdm (logical), xdm_a1
(real) and xdm_a2 (real). Changes have been made accross the code to
make the kinetic energy density available to energy_xdm even if no
meta-gga is being used. The documentation has been updated.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10470 c92efa57-630b-4861-b058-cf58834340f0
Added a few remarks to documentation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10471 c92efa57-630b-4861-b058-cf58834340f0
Minor changes needed to compile with gfortran


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10472 c92efa57-630b-4861-b058-cf58834340f0
More fixes for compilation trouble (Axel), make,depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10473 c92efa57-630b-4861-b058-cf58834340f0
Oops ...


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10474 c92efa57-630b-4861-b058-cf58834340f0
Changes to MPI initialization suggested by Axel in order to make gluing with
QMMM easier


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10475 c92efa57-630b-4861-b058-cf58834340f0
Documentation update


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10476 c92efa57-630b-4861-b058-cf58834340f0
Support for Brillouin zone labels extended to the matdyn.x code. 
Phonon example02 updated accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10477 c92efa57-630b-4861-b058-cf58834340f0
The point at which the scattering state is equal to 1 is chosen in the 
same way in the US and PAW cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10478 c92efa57-630b-4861-b058-cf58834340f0
qmin slightly increased to fit f states.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10479 c92efa57-630b-4861-b058-cf58834340f0
- commit of Axel patches to remove dependencies form mpi_world_comm 
  and to setup blacs grid accordingly



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10480 c92efa57-630b-4861-b058-cf58834340f0
- commit of Axel patches to remove dependencies form mpi_world_comm 
  and to setup blacs grid accordingly



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10481 c92efa57-630b-4861-b058-cf58834340f0
- commit of Axel patches to remove dependencies form mpi_world_comm 
  and to setup blacs grid accordingly



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10482 c92efa57-630b-4861-b058-cf58834340f0
- add explicit communicator in "mp" cals


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10483 c92efa57-630b-4861-b058-cf58834340f0