Restart in solve_e_fpol disabled (couldn't work)
Restart from raman calculation modified so that if restarting from a
raman+phonon calculation might work - completely untested
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3518 c92efa57-630b-4861-b058-cf58834340f0
Ultrasoft PPs, merged into a single index. The logic of the index
should be the same as for the other USPP_related variables. Tested
for UPF format, should work for old van and rrkjus formats as well,
but I haven't tested it (tests very welcome).
Why? with default static dimensions, qfunc took 40Mb. Some compilers
(e.g. g95) store a copy of statically dimensioned arrays in objects
and executables, so 'make all' produced *.x for 1Gb or so ...
Apart from this, wasting nonscalable memory should be avoided anyway
in massively parallel machines.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3506 c92efa57-630b-4861-b058-cf58834340f0
was desired) with pools: a unit open only for the node performing I/O
(ionode) was needed by the first process of each pool.
Temporary fix: open the unit when is needed.
Better fix: read/write from I/O node, broadcast what is read to all pools.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3483 c92efa57-630b-4861-b058-cf58834340f0
libcp.a respectively), used to load the executables. This removes
the need to specify all needed objects in many different makefiles.
Works with 95, ifort, xlf. Please let me know if there are problems
with more exotic or lousy compilers.
A few minor things fixed as well.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3428 c92efa57-630b-4861-b058-cf58834340f0
make.depend are now in the CVS and shouldn't be updated unless
needed. Configure no longer runs makedeps.sh. Type 'make depend'
to regenerate dependencies.
Remove all */make.depend files before updating!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3409 c92efa57-630b-4861-b058-cf58834340f0
representation of the small group of k. k points on the border
of the Brillouin zone of systems with non symmorphic space groups
are not dealt with. Spin-orbit case included.
Find_mode_sym extended to all the q points, with the same limitations as
the bands.
(still experimental).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3330 c92efa57-630b-4861-b058-cf58834340f0
environment variable, or to './' (as before) if this is not set
- pseudo_dir is set by default to the value of $ESPRESSO_PSEDIR,
to $HOME/espresso/pseudo/ otherwise
- documentation updated to reflect the new defaults
Note that the 'capture' of $HOME/pw/pseudo using a call to 'getenv'
was already present in pwscf but it was not working (pseudo_dir was
overwritten) so nothing susceptible to create new problems was added.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3309 c92efa57-630b-4861-b058-cf58834340f0
This variable is .true. when xq is gamma and only the gamma point is used
for k point sampling.
The symmetrization used in phcg.x has been imported in ph.x in the case
lgamma_gamma=.true..
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3288 c92efa57-630b-4861-b058-cf58834340f0
Now the input of v_of_rho is the charge density in both real and reciprocal
space (always available within the scf loop); the output is unchanged. This
permits to get rid of one FFT for the calculation of V-Hartree and one for the
calculation of V-XC (\nabla rhr in GGA). Array dimensions removed from the list
of arguments of several routines (they are read from the modules). Unused
variables removed.
2) mix_rho has been modified in order to mix only the fourier components of the
smooth part of the density. The FFTs in the local-TF preconditioning are done
using the coarse mesh (cft3s). The performance of the mixing is almost
unchanged, but the mixing itself is much cheaper. Cleanup of unused variables.
Please, check for posible side effects of these modifications.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3256 c92efa57-630b-4861-b058-cf58834340f0
- default for ngauss1 in el-phon calculation set to simple gaussian
(ngauss1=0) . There is no reason to use Methfessel-Paxton broadening
to represent the delta.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3177 c92efa57-630b-4861-b058-cf58834340f0
- io_pot removed, replaced by read_rho, write_rho. It looks like it is
working but more testing is needed
- Makeifles updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3072 c92efa57-630b-4861-b058-cf58834340f0
states. This bug (introduced at the end of May 2005) was responsible for
somehow wrong results in the case of calculations with many k-points.
Cleanup of diagonalization thresholds: wg_set variable removed and btype array
is now set in sum_band.
Added a logical input variable (diago_full_acc) to decide if the empty states
(defined as states with occupation < 1%) have to be converged at full accuracy
or not. Defaul is .FALSE. (I am not sure this is the best choice, comments
appreciated).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3040 c92efa57-630b-4861-b058-cf58834340f0
now work together with dispersion calculations. No need for N separate
calculations for each q. The example will come soon.
- misc el-phon cleanup, removal of old stuff
- misc cleanup
NOTA BENE: the phonon code badly needs a cleanup of the symmetry stuff!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2999 c92efa57-630b-4861-b058-cf58834340f0
So far it only works for non-metals and the output is specific for
molecules (it prints polarizability, not the dielectric constants).
Contributed by Viet Huy Nguyen.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2980 c92efa57-630b-4861-b058-cf58834340f0
dispersions to prevent a stupid error when initializing non-scf
calculations at finite k (the problem arises only with metals).
I don't know if this may cause trouble in other cases, though.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2973 c92efa57-630b-4861-b058-cf58834340f0
- further changes to support image parallelization in CP
- bug fix in XML save file for wave functions / charge density / pools .
In siple case and combinations of procs and polls now it seem to work.
More testing is required
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2963 c92efa57-630b-4861-b058-cf58834340f0
dalcorso