'fpmd' has been completely merged with 'cp'.
Now cp.x stops with an error when fpmd is specified.
For the time being the fpmd main is kept in the repository.
- Computation of empty states is going to dropped
(PW at gamma can be used to compute empty states as well,
and it can restart from CP wavefunctions )
Now cp.x stops with an error inviting the user to use pw.x instead.
For the time being the empty states module is kept in the repository.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5957 c92efa57-630b-4861-b058-cf58834340f0
now only tot_charge, tot_magnetization (REAL!) and multiplicity are available.
documentation updated
inputs in examples, tests and cptest updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5949 c92efa57-630b-4861-b058-cf58834340f0
variables. I think that all __GFORTRAN workaround are no longer needed
in new versions of gfortran (4.3, maybe also 4.2): can anybody with
access to several gfortran versions please verify? it is sufficient to
remove -D__GFORTRAN and see what happens. The phonon code doesn't seem
to work anyway, even with recent gfortran versions
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5940 c92efa57-630b-4861-b058-cf58834340f0
(gamma_only, noncolin and generic k) a derived data-type bec_type is introduced
in becmod with component %r (for gamma real case), %nc (for non colinear case)
and %k (for the generic k case) .
The changes were tivial (rbecp -> becp%r, becp->becp%k, becp_nc->becp%nc) but
pervasive... I tried my best to test that everything is ok
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5937 c92efa57-630b-4861-b058-cf58834340f0
Now assume_isolated is a character variable with values 'none' (default), 'makov-payne', 'dcc', or 'martyna-tuckerman'.
do_ee and which_compensation variables no longer in the input.
Details in the INPUT_PW.* files.
cluster_example and tests/cluster?.in also updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5935 c92efa57-630b-4861-b058-cf58834340f0
the definition of ecutrho, as people (well, at least one) seem to believe
it actually helps (the speedup, if any, is minimal) and get convergence
problems.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5933 c92efa57-630b-4861-b058-cf58834340f0
2) it doesn't have the subtle bug that was present two versions ago.
dqvan2.f90 also modified to fix the subtle bug (no openMP version yet).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5928 c92efa57-630b-4861-b058-cf58834340f0
add plugins dir (and related modif to Makefile) for "external applications"
add released wannier90 (from www.wannier90.org) in plugins
small modif exx example
small bug fixed in nscf calc save_in_cbands for compilation with -DEXX
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5927 c92efa57-630b-4861-b058-cf58834340f0
images in a cluster calculation. Still to be tested in parallel, it
has been tested for Gamma vs 0 0 0 and for nspin=1 and 2. Forces seem
to be ok. In the few cases considere there is no significant increase
of workload with respect to the periodic calculation.
plot_io.f90 moved from PP to flib because it may be needed
in PW/martyna_tuckeman.f90 for debugging and in this way circular
references are avoided. It only USE low-level modules like io_global,
kinds, and constants so it should be ok.
Module ws_base.f90 added in Modules. It deals with basic operations
associated to Wigner-Seitz cell. The implementation should be general;
it has been tested for SC and FCC only.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5911 c92efa57-630b-4861-b058-cf58834340f0
No advantage at this stage, but once these routines are moved into
CP/ and PW/ respectively, linking the autopilot module in PWscf
is no longer needed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5908 c92efa57-630b-4861-b058-cf58834340f0
ccavazzoni