table can be generated, energy&potential and stress added
to the main drivers
- funct.f90 modified to accomodate the rVV10 and to clean
up new addition for VDW-DF3 and VDW-DF4 (new GGA-NL combination,
not new NL functionals)
- nspin=1 case added for NL functionals, both for vDW-DF and rVV10
*still to test*
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10591 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
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
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
consistent with the all to all. In some weird condition,
like very odd stick distribution, the all to all could have failed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10421 c92efa57-630b-4861-b058-cf58834340f0
of the code:
- input variable if_SMC copied to new variable use_SMC (all input variables
in module input_variables should be copied to other variables, not used
directly)
- call to smart_MC moved from run_pwscf into move_ions (seems to me a more
appropriate place)
Functionalites are not affected (I hope)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10418 c92efa57-630b-4861-b058-cf58834340f0
User can use it by setting "if_SMC=.true." in the ION name card.
Algorithm is described in the reference: R.J.Rossky, JCP, 69, 4628(1978)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10410 c92efa57-630b-4861-b058-cf58834340f0
giannozz