(input) ordering, then supplied to the vdw-TS routine. Forces are then
re-ordered. The reason is that array ityp used by vdw-TS referes to the
input ordering.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10710 c92efa57-630b-4861-b058-cf58834340f0
ions_position is never initialized. This is just a temporary fix: there
is still a considerable mess with sorted and unsorted atomic positions
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10680 c92efa57-630b-4861-b058-cf58834340f0
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
(I think): mp_bands.f90 . Many changes but nothing dangerous. Note that
codes not in svn may be broken by this change, but the fix is very simple
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10567 c92efa57-630b-4861-b058-cf58834340f0
variables for the "world" MPI communicator. The latter are to be found in
world_comm instead. mp_global should be used only to start and to end the
various parallelization levels. Many small but harmless changes: a few
variables removed or moved to another module in most cases.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10558 c92efa57-630b-4861-b058-cf58834340f0
- PWCOND was not compiling any more after last branch merging,
I fix it mapping old to new variables (realus), but I need someone checking it
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10532 c92efa57-630b-4861-b058-cf58834340f0
the compiler doesn't recognize a reduction as such in PW/src/v_of_rho.f90;
in CPV/src/tsvdw.f90, it requires to specify the sign. There is however a
case (varoable FtsvdW_period) for which the reduction is done once with
a + and once with a - sign, so it is not clear to me what to do!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10448 c92efa57-630b-4861-b058-cf58834340f0
"pwscf" or "cp" are removed when the scratch directory is cleaned. May still
need some tweaking in some cases, though, because not all files start with
the value of "prefix" variable
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10437 c92efa57-630b-4861-b058-cf58834340f0
semiempirical correction and with general QE programming style (if any):
* there is a new variable "vdw_corr", in namelist &system (not &control)
that can have 'TS', 'ts', 'Grimme-D2', etc values. I guess there will
be soon 2n+1 different van der Waals semiempirical corrections, so it
is wise to have a single variable for all of them. Related variables
(options, cutoffs, etc) keep their current names, are read from &system.
* variables read on input are copied to internal variables, as in all
other cases. It is clumsy and I am starting to doubt it will ever be
useful, but it has to be done in a consistent way.
Note that this may introduce some incompatibilities, especially for users
of modified CP code. If anybody has better ideas, feel free to propose.
If something doesn't work as expected, please let me know.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10426 c92efa57-630b-4861-b058-cf58834340f0
"string" starts with a "/", leaving "something" unchanged. This may lead
to a rather obscure behavior. Added warning in documentation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10343 c92efa57-630b-4861-b058-cf58834340f0
Maybe less nice but accurate and updated. Do not print info on exact exchange
fraction if the latter is zero. Format enlarged.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10309 c92efa57-630b-4861-b058-cf58834340f0
giannozz