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
coordinats in a relax calculation. I followed Tone's suggestion. The
delimiters for the final set of cordinates are just one of the possible
choiceis and can be easily changed in output_tau.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6036 c92efa57-630b-4861-b058-cf58834340f0
There may be more cases in which an energy term is missing from the
HFW energy (eg: external forces). Courtesy of Javier Fuhr.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5984 c92efa57-630b-4861-b058-cf58834340f0
it could not be used with a target theta of 90 degrees. Now it should work reasonably well for any (initial theta,target theta), although achieving convergence remains tricky in some cases.
Parameter lambda is not automatically decreased and then increased, contrary to what written in the docs. Documentation made consistent.
GS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5980 c92efa57-630b-4861-b058-cf58834340f0
(for what is not a bug but a feature of standard f95: no allocatable arrays
in derived types); GWW made gfortran-compatible (#endif something is also
not standard ; removed unused allocate_bec and deallocate_bec; make.depend,
configure, doc updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5970 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
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
(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
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
disk_io, I've put a check to prevent the user from doing it. Previously
the code would stop at second path iteration with very confusing
diagonalization errors.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5895 c92efa57-630b-4861-b058-cf58834340f0
the startup routine should be the same for PW and CP). By the way:
we are leaving the five initial characters of each column blank, for no
good reason. Maybe this dates back to the era of punched cards?
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5886 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
saw-tooth potential for slab calculationo with E-field.
the "physical" dimensions of the R-space grid are nr1,nr2,nr3 NOT nrx1,nrx2,nrx3
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5862 c92efa57-630b-4861-b058-cf58834340f0
this is because some compiler (e.g. NEC compiler) was not able to properly
vectorize and parallelize the loop giving very bad performance.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5861 c92efa57-630b-4861-b058-cf58834340f0
fix clean_pw.f90 and wannier_clean (use_wannier part)
in new_occ.f90 : first_available_band set to INTEGER (else not compiling)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5825 c92efa57-630b-4861-b058-cf58834340f0
removed, a few REAL transformed into DBLE. Note that my previos statement
about REAL is overblown: REAl(C) is perfectly safe if C is a double precision
complex number. All changes should be safe.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5793 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
(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
if the number of processors are less or equal the number of atoms,
nothing is changed... atoms are distributed to processors
if the number of processors is greater than the number of atoms
the same atom can be assigned to more than one processor so that
the work for each atom can be shared.
All this is required for scalability of PAW simulation
- OMP parallelization
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5750 c92efa57-630b-4861-b058-cf58834340f0
if the number of processors are less or equal the number of atoms,
nothing is changed... atoms are distributed to processors
if the number of processors is greater than the number of atoms
the same atom can be assigned to more than one processor so that
the work for each atom can be shared.
All this is required for scalability of PAW simulation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5749 c92efa57-630b-4861-b058-cf58834340f0
dalcorso