Missing bcast of recently introduced variables.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10612 c92efa57-630b-4861-b058-cf58834340f0
Small cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10613 c92efa57-630b-4861-b058-cf58834340f0
Bug fix: a problem with the BZ path finding in matdyn.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10614 c92efa57-630b-4861-b058-cf58834340f0
Small additional info.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10615 c92efa57-630b-4861-b058-cf58834340f0
Finally found the origin of the small difference between Gamma and k=0 results


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10616 c92efa57-630b-4861-b058-cf58834340f0
Minor cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10617 c92efa57-630b-4861-b058-cf58834340f0
First batch of fixes for Gamma-only case of US EXX. It still doesn't work
but at least the calculation of the energy should work (the calculation of
the potential still doesn't)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10618 c92efa57-630b-4861-b058-cf58834340f0
TS-vdW moved from CPV to Modules. No changes, apart charge density (rhor)
passed as variable in a call instead of a module variable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10619 c92efa57-630b-4861-b058-cf58834340f0
Small corrections.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10620 c92efa57-630b-4861-b058-cf58834340f0
Adding calculation of Z2 topological invariant according to
PRB 83, 235401 (2011). The routine is coming soon.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10621 c92efa57-630b-4861-b058-cf58834340f0
Simplified

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10622 c92efa57-630b-4861-b058-cf58834340f0
QE-GPU repository (temporary) removed from svn:externals

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10623 c92efa57-630b-4861-b058-cf58834340f0
Energy wasn't calculated properly with EXX and Gamma point (potential 
still isn't). I don't understand why a minus sign is apparently needed. 
In my opinion it shouldn't be there.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10624 c92efa57-630b-4861-b058-cf58834340f0
Found origin of mysterious minus sign in calculation of EXX energy with USPP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10625 c92efa57-630b-4861-b058-cf58834340f0
Missing deallocation leading to memory leaks. More fixes for gamma-only EXX
with USPP, still not working


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10626 c92efa57-630b-4861-b058-cf58834340f0
More fixes for US+EXX (still not working)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10627 c92efa57-630b-4861-b058-cf58834340f0
EXX+USPP+Gamma with real-space augmentation charges seems to work now
(reciprocal-space version not yet)  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10628 c92efa57-630b-4861-b058-cf58834340f0
... and this is the routine. Documentation and example are
on the way.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10629 c92efa57-630b-4861-b058-cf58834340f0
Tkatchenko-Scheffler in PW as well. Will likely need some more tweaking 
but it is already sort of working (courtesy of Simone Piccinin) 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10630 c92efa57-630b-4861-b058-cf58834340f0
Obsolete variables used for old 'stm_wf_matching' option removed,
comments updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10632 c92efa57-630b-4861-b058-cf58834340f0