GitLab

Yet another set of I/O problems

See merge request QEF/q-e!305

- pw.x wasn't behaving as advertised. By default, it was still saving the
  wavefunctions in internal ("davcio") format to file at the end of a run.
  Not a big deal maybe but it doesn't make sense and wastes I/O and disk.
- This was hiding a bug in one of my recent fixes: the information on the
  presence of wavefunctions in "collected" format was lost after being read
  and was no longer available when it was used
I hope this will fix at least some of yesterday's problems. More serious and
badly needed cleanup postponed to after the release.

Variable d_spin_ldau used in noncolinear LDA+U should be deallocated

See merge request QEF/q-e!304

end of a run, like other LDA+U variables computed at the beginning - prevents
crashes in thermo_pw and potentially in other cases as well (e.g. NEB)

Yet another phonon glitch after removal of "wf_collect" variable

See merge request QEF/q-e!303

should check whether wavefunctions are there before trying to read them

Unused and confusing "what_band_group" variable deleted from MPI initialization

See merge request QEF/q-e!302

EPW USPP support for TR and mobility formatting.

See merge request QEF/q-e!301

Courtesy of R. Margine.

Also add transpose (sr) when symmetry is used.

Changed examples 6 and 7 in HP from LiCoO2 to Ni2MnGa

See merge request QEF/q-e!300

More minor cleanup: use module "parallel include" in KS_Solvers

See merge request QEF/q-e!298

because putting U on O-2p states is questionable.
It is better to avoid providing examples with U on O-2p.

Small change to the Makefile of KS_Solvers

See merge request QEF/q-e!297

side effects. Now it should work. List of objects is now explicit

re-linking of executables due to a dependency of many executables
upon KS_Solvers/libks_solvers.a that in turn was re-build every time

After recent removal of wf_collect, image parallelization for phonons was no longer working

Closes #93

See merge request QEF/q-e!296

erratically, or not at all. Fixes issue #93 (or at least I hope so)

Debug when only CB was computed.

See merge request QEF/q-e!295

Previously a restart was needed. Should now work directly.

More mp_global cleanup

See merge request QEF/q-e!294

Cleanup of parallel modules:

See merge request QEF/q-e!293

- mp_world and world_comm should be used only in MPI initialization,
  not directly in codes - replaced by mp_images and intra_image_comm
  (except in a few cases whose usage is unclear to me)
- mp_global should be used only to provide initialization routines
  mp_startup, mp_global_end
- specific mp_* modules should be used for parallelization level on *
  (* = images, pools, bands, orhtoh, ...)
Nothing actually changes (I hope) but things will look cleaner if the module
for the required parallelization level is USEd instead of a generic one that
does too meny things at the same time. The final goal of this operation is to
better disentangle the various parallelization levels and to have a better
organized, more granular MPI initialization that does not introduces artificial
and meaningless dependencies. Not done for: PHonon, CPV, TDDFPT, GWW, EPW

Restart wasn't working any longer after removal of "wf_collect"

See merge request QEF/q-e!291

Removal of obsolete lkpoint_dir variable

See merge request QEF/q-e!290