Main advantages:
1) Some initialization parts are not calculated.
2) It should be possible to recover after reaching self-consistency
without doing additional iterations.
It will require some tuning. So please report any anomalous behaviour.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6155 c92efa57-630b-4861-b058-cf58834340f0
1) no more f_defs.h file to be included in fortran files
2) all CMPLX explicitly defined as CMPLX(...,KIND=dp)
3) blas/lapack names in lowercase (not all of them, actually)
4) documentation accordingly updated (plus unrelated changes to user_guide)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5805 c92efa57-630b-4861-b058-cf58834340f0
Introduced four new input variables:
start_q, last_q Makes the phonon calculation for a subset of the q points.
From start_q to last_q.
start_irr, last_irr Makes the phonon calculation for a subset of the
irreducible representations.
Removed the input variable maxirr.
Starting k points now written in the punch file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5066 c92efa57-630b-4861-b058-cf58834340f0
Please note: cgsolve_all has a new argument. It is last one and should be set
to 1 in the standard case.
star_q has two new arguments. The last two are logical and should be set
to .false. in the standard case.
If you use these two routines and I have not found your routine, please update.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3770 c92efa57-630b-4861-b058-cf58834340f0
- disable locales via use of LC_ALL=C in all shell scripts
(which will hopefully make sorted lists more consistent
between people running with different locales).
- remove redundant files from PW, NMR_new, VdW, VIB;
rename subroutines if their functionality is noI
unchanged from the original source it was taken from.
- corresponding updates to Makefiles and dependencies.
- whitespace cleanups (eleminate remaining tabs).
- a few more float->DBLE
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3596 c92efa57-630b-4861-b058-cf58834340f0
stopped after convergence of a scf loop and before the first iteration
of the next scf loop. The workaround is not smart (the scf cycle is
restarted from the beginning) but it seems to work. A better workaround
requires a complete restructuring of the restart procedure.
There is still a mysterious problem with US PP: restarting during the
electric field calculation produces wrong results for Z* and phonons.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3594 c92efa57-630b-4861-b058-cf58834340f0
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
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
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
all files open by seqopn.f90 and diropn.f90 in the TMP_DIR have the
general form "prefix"."extension" where extension is the only part of
the filename passed as an argument. This should avoid conflicts between
different jobs running at the same time and sharing the same TMP_DIR
(provided they have different prefixes ...)
All examples (from 1 to 26) give the same output as before on my pc.
Please let me know if you notice unexpected behaviours.
stefano
PS: example26 apparently does nothing (even giving the command run_example 7)..
As it uses cp.x which does not use seqopn/diropn routines this behaviour
cannot be due to the present changes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1963 c92efa57-630b-4861-b058-cf58834340f0
dalcorso