mp_global, which seems to me a more appropriate place. Many changes
but little stuff. Hopefully harmful, but no guarantee: please check!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6122 c92efa57-630b-4861-b058-cf58834340f0
to Modules/environment.f90 and generalized to PW and other codes.
PW/startup.f90 is kept as a wraper for now. The initial message in CP
looks now like the one in PW (please check if it satisfactory). The
compilation date has disappeared from info printed by CP: was it useful?
Makefiles and make.depends updated. ld1 does not depend any longer upon
files in PW/ . Miscellaneous cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6111 c92efa57-630b-4861-b058-cf58834340f0
any longer since a long time. Documentation and GUI updated (no warranty the
latter works). Further cleanup of nelec, neldw, nelup in the documentation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5968 c92efa57-630b-4861-b058-cf58834340f0
'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
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
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
Modules/vxccg.f90 split into atomic/vxcgc.f90 and flib/radial_gradients.f90
Modules/metagga.f90 moved to flib/metagga.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5884 c92efa57-630b-4861-b058-cf58834340f0
tested: internal FFTW (__FFTW) + OpenMP, ACML multithread (__ACML), ESSL multithread (__ESSL)
In all other cases for hybrid MPI+OpenMP the internal FFTW is recommended .
multithreaded internal FFTW is faster than ACML (on opteron dual core)
and slower than ESSL . So I would say that for hybrid parallelism
use internal FFTW + OpenMP a part where ESSL multithread (esslsmp) are available.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5799 c92efa57-630b-4861-b058-cf58834340f0
REAL(something,kind=DP). This is dangerous: REAL truncates to single precision.
DBLE should be used instead: it is what is used everywhere in the rest of the
code and unlike REAL can be easily localized using grep
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5792 c92efa57-630b-4861-b058-cf58834340f0
CMPLX is explicitly typed, blas/lapack are lowercase (consistently with
the convention: FORTRAN COMMANDS = uppercase, all the rest lowercase)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5789 c92efa57-630b-4861-b058-cf58834340f0
occupations 'from_input', specify the occupations of the initial
atomic wavefunctions.
The bands are occupied according to their projections on the initial atomic
wavefunctions. Used to simulate isolated (possibly nonspherical) atoms.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5778 c92efa57-630b-4861-b058-cf58834340f0
of ESSL. No explicit OpenMP directives are used, it should then be
safe to use OpenMP and esslsmp together.
At least on BlueGene/P it works.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5773 c92efa57-630b-4861-b058-cf58834340f0
(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
paulatto