(for wavefunctions) is not implemented for some exotic cases (scsl and
sunperf libraries, nec sx). This is now hidden into Modules/fft_scalar.f90
instead of appearing in cft3/cft3/fwfft/invfft interfaces called by codes.
It shouldn't make any difference for most common cases; it should just add
an intermediate call to a wrapper routine in the exotic cases. Tab removed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5751 c92efa57-630b-4861-b058-cf58834340f0
if the number of processors are less or equal the number of atoms,
nothing is changed... atoms are distributed to processors
if the number of processors is greater than the number of atoms
the same atom can be assigned to more than one processor so that
the work for each atom can be shared.
All this is required for scalability of PAW simulation
- OMP parallelization
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5750 c92efa57-630b-4861-b058-cf58834340f0
if the number of processors are less or equal the number of atoms,
nothing is changed... atoms are distributed to processors
if the number of processors is greater than the number of atoms
the same atom can be assigned to more than one processor so that
the work for each atom can be shared.
All this is required for scalability of PAW simulation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5749 c92efa57-630b-4861-b058-cf58834340f0
modules is provided by the Makefile in each subdirectory, rather than
by make.sys. No big advantage but neater solution than before
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5737 c92efa57-630b-4861-b058-cf58834340f0
changed.
The new signs agree with the tables of Koster, Dimmok, Wheeler, Statz,
Properties of the 32 point groups, and differ from those of
Koster, Space groups and their representations that were implemented so far.
In at least one example the former are correct. If somebody has evidence
that previous signs were correct, please provide an example.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5650 c92efa57-630b-4861-b058-cf58834340f0
by external libraries (e.g. recent ESSL). In order to prevent such problems,
erf has been renamed qe_erf and erfc qe_erfc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5644 c92efa57-630b-4861-b058-cf58834340f0
one. There are cases in which the former works nicely and the latter
loses the symmetry: not great for a symmetry=preserving method.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5638 c92efa57-630b-4861-b058-cf58834340f0
and macroscopic field in a slab.
There is still a ~ 1.d-4 Ry difference in the total energy of the test example
to be investigated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5630 c92efa57-630b-4861-b058-cf58834340f0
calculations using a unique saw(x) function (included in cell_base) in
all e-field related routines (energy, potential, forces, ..) and inclusion
of a macroscopic electronic dipole contribution in the mixing scheme.
This should solve charge sloshing problems that appeared with the prevous
version in metallic slabs.
Riccardo Sabatini and Stefano deGironcoli
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5627 c92efa57-630b-4861-b058-cf58834340f0
"outdir/" but in "outdir/prefix_#/". Furthermore, if using more than one
image, the processor ID nd_nmbr is repeated for each image.
As a consequence, at the end of the calculation, pw.x tries to delete the
restart files several time concurrently, crashing.
This is a temporary fix, as a way to delete the files properly should
be found. All the other file deletions are also wrong, but not harmful;
probably the entire stop_run is innapropriate for multi-image optimization
(i.e. it calls io_path_stop which has just been called directly by pwscf!).
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5617 c92efa57-630b-4861-b058-cf58834340f0
By the way, it seems to me that a more straightforward approach would be:
'relax' and 'vc-relax': use bfgs, ignore ion_dynamics and cell_dynamics
'md', 'vc-md': use molecular dynamics, either free or damped
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5598 c92efa57-630b-4861-b058-cf58834340f0
1. added error handling for card_atomic_species
(ntyp too large produced funny but cryptic errors)
2. added visual feedback for parsing of costraints
(unless they are used for collective-variables constraints does give no
feedback during the entire calculation)
3. added a print of "waiting for input" just before actually reading it
(trying to reduce the number of "pw.x does nothing" requests for support)
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5577 c92efa57-630b-4861-b058-cf58834340f0
giannozz